Gaussian 09 GINC-KIMIK2030 CBGUSER 000160877 EM64L-G09RevD.01 5-Sep-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 190.13389999999993 1 1 AuxInfo=1/0/N:6,7,8,15,11,13,5,4,10,9,12,14,3,2,1/E:(1,2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s9;s2s10;s11;s1s12s13;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13602.inp" -scrdir="/scratch/" chk=000160877.chk nprocshared=4 mem=7GB #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 000160877 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 15 15 15 14 15 12 32 4 6 7 8 5 16 17 9 18 19 20 21 22 23 24 25 26 27 28 10 11 12 29 13 30 14 14 31 33 34 35 1.3623 1.4263 1.3622 0.9726 1.5218 1.5219 1.522 1.5219 1.5249 1.097 1.097 1.5088 1.0947 1.0957 1.0941 1.0941 1.0941 1.0939 1.0926 1.095 1.0924 1.0939 1.095 1.3862 1.3863 1.395 1.087 1.3947 1.0863 1.3949 1.3949 1.0866 1.0946 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 4 4 4 6 6 7 3 3 3 5 5 16 4 4 4 9 9 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 10 9 9 12 9 9 13 2 2 10 11 11 14 1 1 12 1 1 1 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 32 6 7 8 7 8 8 5 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 13 30 30 10 14 14 14 31 31 12 13 13 33 34 35 34 35 35 117.0222 109.0205 109.4765 109.4584 109.4801 109.4699 109.4737 109.4687 110.267 107.6159 107.8009 111.4185 111.3548 108.2321 113.626 112.118 111.4971 106.5633 106.9152 105.6165 108.3991 108.6928 108.3868 110.3591 110.5572 110.3787 108.7615 110.2262 107.9302 111.3974 109.8929 108.5691 110.3301 108.8146 107.9198 111.4901 108.3924 109.8263 119.3688 119.3769 121.2543 119.3706 120.4263 120.203 119.3761 121.1805 119.4432 119.4648 120.5415 119.9937 120.0021 119.606 120.3918 120.5218 119.475 120.0031 110.6399 108.2588 110.489 108.6443 110.0935 108.6514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 32 32 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 11 11 5 5 10 10 9 9 29 29 9 9 30 30 2 2 10 10 11 11 31 31 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 33 34 35 10 14 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 18 19 9 18 19 9 18 19 10 11 10 11 10 11 12 29 12 29 13 30 13 30 2 14 2 14 14 31 14 31 1 13 1 13 1 12 1 12 90.0064 -89.9541 -60.5563 -179.5034 61.629 0.0179 -179.9257 -179.877 58.409 -58.1243 -59.8832 178.4028 61.8695 60.1113 -61.6027 -178.136 59.8977 179.8717 -60.1378 -60.0891 59.8849 179.8754 179.9132 -60.1128 59.8777 -50.4791 71.9179 -169.6629 69.5186 -168.0844 -49.6651 -170.4806 -48.0836 70.3357 -73.3563 49.257 168.3851 166.6303 -70.7563 48.3717 46.6319 169.2453 -71.6267 -177.3989 -56.4915 61.6972 -57.967 62.9404 -178.871 62.9786 -176.114 -57.9254 -90.0005 90.0299 146.0232 -33.9464 33.4417 -146.5279 -179.9717 0.1932 -0.0027 -179.8377 179.969 -0.1868 -0.0001 179.8442 -179.9514 -0.0076 -0.116 179.8278 0.0131 179.9916 -179.8339 0.1446 0.0036 179.9638 -179.9396 0.0206 179.9373 -0.0233 -0.041 179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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= 8515 NPrTT= 42570 LenC2= 7640 LenP2D= 25018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.61D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00186 0.00249 0.00279 0.00311 0.00390 0.00512 0.00682 0.01027 0.01618 0.01810 0.02163 0.02177 0.02203 0.02248 0.02290 0.02355 0.02638 0.03534 0.04661 0.04675 0.04852 0.05182 0.05282 0.05595 0.05756 0.05768 0.05780 0.05796 0.05816 0.05826 0.08723 0.08927 0.10259 0.10789 0.12313 0.12641 0.14429 0.14563 0.14812 0.15814 0.15890 0.15981 0.15989 0.15997 0.16000 0.16003 0.16004 0.16031 0.16074 0.16101 0.16193 0.16325 0.16462 0.16555 0.20855 0.22141 0.23268 0.23734 0.24450 0.24650 0.25095 0.25514 0.29734 0.29924 0.30351 0.30625 0.31070 0.31974 0.33137 0.34026 0.34052 0.34090 0.34230 0.34244 0.34261 0.34327 0.34344 0.34350 0.34355 0.34366 0.34416 0.34588 0.34611 0.34806 0.35134 0.35201 0.35242 0.36169 0.39615 0.42493 0.43655 0.46673 0.47884 0.50097 0.51020 0.52850 0.52958 0.73129 RFO step: Lambda=-1.69494791D-08. 1 2 3 0.00104700 0.00000163 0.00000000 0.00000100 0.00000051 0.00000051 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 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 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 2.62250 2.80075 2.65537 1.86925 2.95219 2.88961 2.88343 2.88453 2.91672 2.08607 2.08696 2.88776 2.08897 2.08759 2.07987 2.08058 2.07983 2.08012 2.07668 2.08079 2.07643 2.07996 2.08078 2.67497 2.67758 2.67238 2.07826 2.65862 2.07316 2.70357 2.67881 2.06705 2.08603 2.07826 2.07854 2.12903 1.94559 1.88256 1.93074 1.93099 1.90334 1.90200 1.91355 2.03187 1.84569 1.84805 1.92054 1.92207 1.88917 1.87987 1.93336 1.93665 1.91205 1.91669 1.88535 1.90430 1.90767 1.90370 1.91685 1.91409 1.91708 1.90203 1.91150 1.90193 1.91842 1.91702 1.91280 1.91223 1.90277 1.90121 1.91711 1.91317 1.91721 2.10932 2.10302 2.07015 2.11894 2.09286 2.07135 2.09911 2.10338 2.08009 2.12833 2.06175 2.09296 2.12362 2.11783 2.04167 2.21673 2.00418 2.06147 1.93126 1.81334 1.93914 1.92465 1.91725 1.93629 -0.45400 2.73171 -0.90338 -2.96885 1.23127 -0.06615 3.09339 3.13932 1.00088 -1.00162 -1.06356 3.08118 1.07869 1.06049 -1.07796 -3.08045 1.03938 3.13572 -1.05121 -1.05827 1.03807 3.13433 3.13657 -1.05028 1.04597 -0.96812 1.13107 -3.05986 1.09959 -3.08441 -0.99215 -3.10240 -1.00322 1.08904 -1.14495 0.95353 3.04551 3.07119 -1.11351 0.97847 0.98918 3.08766 -1.10354 -3.11775 -1.02697 1.06705 -1.01893 1.07185 -3.11731 1.06228 -3.13013 -1.03611 -1.72325 1.37779 2.45569 -0.72645 0.38768 -2.79446 3.10717 -0.04270 0.00538 3.13869 -3.11546 0.06357 -0.01352 -3.11768 -3.11651 0.00683 0.03326 -3.12658 0.00964 -3.12017 3.11429 -0.01551 0.01710 3.11329 -3.10693 -0.01074 3.10429 0.00264 -0.04860 3.13293 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 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 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00014 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00002 -0.00027 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00018 0.00018 0.00000 -0.00010 -0.00003 -0.00005 0.00000 0.00004 0.00013 -0.00383 -0.00368 0.00197 0.00203 0.00192 -0.00096 -0.00074 0.00016 0.00013 0.00014 0.00017 0.00015 0.00016 0.00012 0.00010 0.00011 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00035 0.00034 0.00035 0.00038 0.00037 0.00038 0.00040 0.00039 0.00040 -0.00013 -0.00015 -0.00014 -0.00017 -0.00018 -0.00018 -0.00018 -0.00019 -0.00019 -0.00015 -0.00015 -0.00016 -0.00012 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00005 -0.00001 0.00008 0.00004 0.00013 0.00001 0.00010 0.00023 0.00000 0.00013 -0.00009 0.00001 0.00014 -0.00008 0.00005 -0.00004 -0.00020 0.00017 0.00001 -0.00016 -0.00002 -0.00029 -0.00014 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00004 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0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00007 -0.00033 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00015 0.00013 0.00002 -0.00006 0.00001 -0.00007 0.00000 -0.00002 0.00013 -0.00327 -0.00298 0.00310 0.00312 0.00299 -0.00226 -0.00190 0.00021 0.00016 0.00019 0.00024 0.00019 0.00022 0.00020 0.00016 0.00018 0.00049 0.00050 0.00051 0.00046 0.00047 0.00048 0.00050 0.00050 0.00052 0.00023 0.00021 0.00023 0.00027 0.00025 0.00027 0.00025 0.00023 0.00025 0.00008 0.00007 0.00007 0.00006 0.00005 0.00005 0.00007 0.00006 0.00006 -0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00058 0.00035 0.00057 0.00034 0.00057 0.00034 -0.00012 -0.00001 0.00010 0.00021 0.00012 0.00014 -0.00010 -0.00008 0.00038 0.00002 0.00028 -0.00009 -0.00001 0.00008 -0.00003 0.00005 -0.00018 -0.00048 0.00016 -0.00013 -0.00014 0.00013 -0.00022 0.00005 2.62251 2.80088 2.65537 1.86926 2.95212 2.88963 2.88346 2.88453 2.91669 2.08609 2.08697 2.88776 2.08898 2.08759 2.07987 2.08057 2.07984 2.08012 2.07669 2.08079 2.07644 2.07997 2.08078 2.67493 2.67762 2.67241 2.07827 2.65860 2.07316 2.70354 2.67879 2.06706 2.08607 2.07826 2.07847 2.12870 1.94561 1.88259 1.93074 1.93099 1.90335 1.90200 1.91352 2.03186 1.84574 1.84806 1.92055 1.92206 1.88913 1.87983 1.93340 1.93664 1.91203 1.91671 1.88535 1.90430 1.90768 1.90370 1.91685 1.91408 1.91709 1.90200 1.91150 1.90191 1.91842 1.91705 1.91282 1.91221 1.90275 1.90121 1.91712 1.91319 1.91723 2.10933 2.10299 2.07017 2.11891 2.09292 2.07133 2.09911 2.10337 2.08011 2.12838 2.06168 2.09298 2.12361 2.11785 2.04167 2.21658 2.00431 2.06149 1.93120 1.81336 1.93908 1.92466 1.91723 1.93642 -0.45727 2.72873 -0.90028 -2.96573 1.23426 -0.06841 3.09148 3.13953 1.00103 -1.00143 -1.06332 3.08138 1.07891 1.06069 -1.07780 -3.08027 1.03987 3.13622 -1.05070 -1.05780 1.03854 3.13481 3.13706 -1.04978 1.04649 -0.96789 1.13127 -3.05963 1.09986 -3.08416 -0.99188 -3.10215 -1.00299 1.08929 -1.14487 0.95360 3.04559 3.07125 -1.11347 0.97852 0.98925 3.08772 -1.10348 -3.11777 -1.02701 1.06702 -1.01888 1.07187 -3.11727 1.06226 -3.13017 -1.03613 -1.72267 1.37815 2.45626 -0.72610 0.38825 -2.79412 3.10705 -0.04271 0.00548 3.13890 -3.11535 0.06370 -0.01362 -3.11776 -3.11612 0.00685 0.03354 -3.12667 0.00962 -3.12009 3.11426 -0.01546 0.01691 3.11281 -3.10677 -0.01087 3.10415 0.00277 -0.04882 3.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.006340 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.886619e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 15 15 15 14 15 12 32 4 6 7 8 5 16 17 9 18 19 20 21 22 23 24 25 26 27 28 10 11 12 29 13 30 14 14 31 33 34 35 1.3878 1.4821 1.4052 0.9892 1.5622 1.5291 1.5258 1.5264 1.5435 1.1039 1.1044 1.5281 1.1054 1.1047 1.1006 1.101 1.1006 1.1008 1.0989 1.1011 1.0988 1.1007 1.1011 1.4155 1.4169 1.4142 1.0998 1.4069 1.0971 1.4307 1.4176 1.0938 1.1039 1.0998 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 4 4 4 6 6 7 3 3 3 5 5 16 4 4 4 9 9 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 10 9 9 12 9 9 13 2 2 10 11 11 14 1 1 12 1 1 1 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 32 6 7 8 7 8 8 5 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 13 30 30 10 14 14 14 31 31 12 13 13 33 34 35 34 35 35 121.9845 111.4743 107.863 110.6232 110.6376 109.0533 108.9768 109.6383 116.4176 105.7505 105.8857 110.0388 110.1266 108.2415 107.7085 110.7736 110.9618 109.5521 109.8184 108.0225 109.1083 109.3015 109.0742 109.8276 109.6693 109.8407 108.9781 109.5209 108.9723 109.9176 109.8372 109.5952 109.563 109.0207 108.9313 109.8423 109.6165 109.8482 120.855 120.4943 118.611 121.4065 119.9123 118.6795 120.2704 120.5151 119.1804 121.9444 118.1297 119.9179 121.6747 121.3429 116.9791 127.0092 114.8313 118.1137 110.653 103.897 111.1046 110.2745 109.8501 110.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 32 32 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 11 11 5 5 10 10 9 9 29 29 9 9 30 30 2 2 10 10 11 11 31 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 33 34 35 10 14 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 18 19 9 18 19 9 18 19 10 11 10 11 10 11 12 29 12 29 13 30 13 30 2 14 2 14 14 31 14 31 1 13 1 13 1 12 1 -26.0123 156.5157 -51.7601 -170.1027 70.5467 -3.79 177.238 179.8698 57.346 -57.3885 -60.9374 176.5388 61.8044 60.7614 -61.7624 -176.4968 59.5521 179.6633 -60.2301 -60.6342 59.477 179.5836 179.7119 -60.1768 59.9298 -55.4692 64.8054 -175.3171 63.0019 -176.7235 -56.8459 -177.7547 -57.4801 62.3975 -65.601 54.6331 174.4951 175.9663 -63.7996 56.0624 56.6759 176.91 -63.228 -178.6338 -58.8412 61.1375 -58.3802 61.4125 -178.6088 60.8639 -179.3435 -59.3648 -98.7351 78.9416 140.701 -41.6224 22.2126 -160.1108 178.0279 -2.4465 0.3083 179.8339 -178.5027 3.6421 -0.7746 -178.6298 -178.5628 0.3913 1.9059 -179.14 0.5521 -178.7725 178.4358 -0.8888 0.9795 178.3783 -178.0141 -0.6153 177.8625 0.1512 -2.7847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:6,7,8,15,11,13,5,4,10,9,12,14,3,2,1/E:(1,2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s9;s2s10;s11;s1s12s13;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779006 0.000000 7.881780 6.963776 0.000000 6.408562 5.598911 1.521798 0.000000 5.643235 4.881066 2.499746 1.524865 0.000000 8.791645 7.874090 1.521910 2.485258 3.840616 0.000000 8.384416 7.030654 1.521982 2.485040 2.929825 2.485308 0.000000 8.312350 7.775681 1.521860 2.485272 2.932600 2.485266 2.485249 0.000000 4.134409 3.642171 3.866491 2.538881 1.508831 5.023358 4.340347 4.306445 0.000000 3.663861 2.381342 4.687625 3.354067 2.499901 5.749064 4.862737 5.404793 1.386171 0.000000 3.655358 4.151895 4.654498 3.354515 2.500100 5.723962 5.400837 4.768477 1.386283 2.416045 0.000000 2.394141 1.362173 5.997266 4.583512 3.781758 6.978181 6.251000 6.659940 2.400861 1.394962 2.789762 0.000000 2.381478 3.663875 5.971165 4.583626 3.781659 6.957291 6.677917 6.154516 2.400758 2.789780 1.394652 2.416070 0.000000 1.362294 2.394271 6.542648 5.087951 4.280985 7.507927 7.039051 6.977573 2.772153 2.416047 2.415811 1.394938 1.394856 0.000000 1.426338 3.404085 8.419772 6.902915 6.417674 9.124856 9.039420 8.956177 4.947741 4.466222 4.455658 3.232726 3.218474 2.378218 0.000000 6.299555 5.921279 2.128282 1.096957 2.179496 2.674965 3.424229 2.701936 2.803185 3.781119 3.180760 4.808311 4.351839 5.043712 6.658355 0.000000 6.365666 5.211058 2.130738 1.097017 2.178746 2.675482 2.706706 3.425893 2.840318 3.211185 3.835791 4.396735 4.871465 5.102911 6.735601 1.777570 0.000000 6.045196 5.643127 2.745937 2.186465 1.094711 4.162326 3.278830 2.563100 2.101594 3.303970 2.590758 4.454036 3.953758 4.711252 6.911399 2.567795 3.098258 0.000000 6.055286 4.852787 2.777974 2.179546 1.095734 4.177990 2.592568 3.347325 2.106956 2.594642 3.310522 3.958919 4.460770 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13216 0.85960 0.93132 0.88973 1.03576 1.38203 1.07041 0.21854 0.46754 0.26884 1.13225 0.85946 0.94977 0.88582 1.18886 0.98363 1.30703 0.38243 0.18264 0.50864 1.15944 0.83084 0.83164 0.75514 1.01026 0.99518 0.99499 0.19022 0.14378 0.15990 1.17439 0.81401 0.74111 0.63135 0.69857 0.98389 0.93727 -0.01024 0.35556 0.09528 1.17416 0.81406 0.71896 0.71178 0.89680 0.95285 0.86721 0.12426 0.21465 0.12498 1.17429 0.81419 0.74108 0.70254 0.91247 0.99157 0.77410 0.16329 0.20212 0.07305 1.17427 0.81421 0.73958 0.70744 0.97453 0.78256 0.92623 0.19996 0.07889 0.16712 1.17427 0.81422 0.73957 0.70762 0.96889 0.80655 0.90803 0.19900 0.09455 0.15295 1.17429 0.81391 0.75076 0.35733 0.87669 0.93801 0.81130 -0.20168 -0.31481 0.19145 1.17423 0.81399 0.73944 0.56072 0.91404 0.92926 0.83379 0.14597 0.23383 0.28877 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5.526347 5.542956 4.948171 1.416914 2.435624 0.000000 2.522490 1.405163 6.105655 4.606310 3.868318 6.925983 6.465279 6.890697 2.467769 1.414163 2.831213 0.000000 2.363828 3.717569 5.960443 4.456869 3.850722 6.706919 6.815547 6.333325 2.448806 2.804122 1.406879 2.442876 0.000000 1.387769 2.432469 6.610510 5.058155 4.393338 7.353774 7.241357 7.209746 2.865553 2.462690 2.466424 1.430669 1.417565 0.000000 1.482094 2.812278 9.026927 7.477566 6.773155 9.726800 9.521409 9.694568 5.263944 4.479228 4.943414 3.083711 3.723511 2.510268 0.000000 6.157375 6.004579 2.143695 1.103903 2.183695 2.647939 3.457441 2.737274 2.703189 3.805860 2.925210 4.791563 4.114782 4.936173 7.404044 0.000000 6.232297 5.268577 2.145856 1.104372 2.185169 2.650597 2.739273 3.459749 2.725510 3.218598 3.608843 4.343823 4.632945 4.967406 7.239100 1.789263 0.000000 6.226624 5.808589 2.906767 2.194209 1.105436 4.282975 3.512909 2.813469 2.165148 3.377383 2.742908 4.575592 4.111458 4.885517 7.282447 2.543938 3.106216 0.000000 6.269668 5.015037 2.926556 2.196041 1.104704 4.296957 2.836933 3.541774 2.168011 2.669875 3.439537 4.074179 4.602587 4.886637 7.083394 3.105943 2.534854 1.788297 0.000000 8.401263 7.519673 2.156716 2.708423 4.170681 1.100622 2.718607 3.443750 5.027244 5.600784 5.699083 6.677032 6.754958 7.215403 9.462809 2.982272 2.387138 4.766293 4.426630 0.000000 9.665728 8.927160 2.159477 3.465300 4.774091 1.100994 2.712035 2.716750 5.944386 6.766330 6.529222 7.960426 7.753060 8.421456 10.803145 3.662575 3.662312 5.006891 5.024165 1.801556 0.000000 8.352605 8.061286 2.156261 2.713737 4.173131 1.100600 3.443779 2.711067 5.020172 5.964798 5.296266 6.984271 6.415319 7.200492 9.597015 2.390342 2.992933 4.420359 4.780426 1.799485 1.801683 0.000000 8.385219 6.850225 2.152274 2.724073 3.395091 2.735916 1.100751 3.447565 4.538266 4.850340 5.683319 6.161098 6.829922 7.065652 9.215508 3.703041 2.463356 4.059457 2.993003 2.502995 3.090477 3.735867 0.000000 8.430851 7.072618 2.157885 2.809091 2.813388 3.445833 1.098931 2.706977 4.250659 4.815739 5.362663 6.227472 6.649424 7.047694 9.284412 3.795484 3.166904 3.057379 2.265603 3.736730 3.704294 4.283911 1.800967 0.000000 9.680479 8.401866 2.152464 3.490222 4.157327 2.684370 1.101108 2.740196 5.574652 6.195710 6.548937 7.565625 7.849484 8.324541 10.619090 4.274302 3.711090 4.392077 3.875392 3.024695 2.439360 3.694598 1.801862 1.797697 0.000000 8.365322 7.842891 2.158833 2.817212 2.821306 3.445224 2.701258 1.098800 4.241026 5.378817 4.769413 6.671003 6.175925 7.027675 9.470494 3.175392 3.803103 2.246594 3.095785 4.284700 3.703816 3.733686 3.702935 2.447088 3.060152 0.000000 8.236892 8.157730 2.153270 2.718832 3.381776 2.742420 3.447415 1.100669 4.492753 5.765550 4.634864 6.895604 5.969101 6.998375 9.508471 2.455964 3.701065 2.967651 4.072410 3.737862 3.108448 2.503136 4.278483 3.702783 3.751144 1.799962 0.000000 9.609916 9.072432 2.152440 3.489887 4.159993 2.676345 2.746759 1.101103 5.560289 6.650452 6.047021 7.937986 7.428331 8.296553 10.776717 3.704268 4.275682 3.853126 4.430033 3.691678 2.437029 3.003497 3.752336 3.079990 2.531060 1.797823 1.801912 0.000000 4.680582 2.695277 4.793085 3.572846 2.771403 5.778427 4.728818 5.732768 2.183084 1.099769 3.436587 2.168435 3.903798 3.451507 5.164767 4.235790 3.225317 3.691297 2.443673 5.500040 6.684498 6.155051 4.345847 4.400486 5.809612 5.455558 6.064423 6.665888 0.000000 4.528950 5.332505 4.496157 3.262044 2.775335 5.333572 5.572421 4.485165 2.188559 3.437716 1.097067 3.927910 2.165158 3.449401 5.863337 2.732671 3.912074 2.591792 3.798254 5.698937 6.269549 4.965063 5.895097 5.425796 6.480883 4.336912 3.986906 5.560285 4.355200 0.000000 2.513347 4.576984 6.698948 5.251672 4.740841 7.357493 7.682080 6.930131 3.448585 3.897576 2.185572 3.420547 1.093836 2.147757 3.932872 4.732543 5.500917 4.847466 5.573824 7.470051 8.390972 6.927402 7.758724 7.546129 8.678099 6.806461 6.418990 8.009550 4.997098 2.510888 0.000000 3.910623 0.989165 6.999661 5.676012 4.982382 7.796206 6.961626 7.994217 3.940865 2.531943 4.702347 1.992636 4.433302 3.274383 3.744101 6.137329 5.155069 5.834948 4.764928 7.349307 8.756602 8.077858 6.421063 6.690150 8.025129 7.749696 8.218854 8.949103 2.333217 5.786675 5.378992 0.000000 2.137580 2.817375 9.126010 7.612787 6.708457 9.975789 9.513403 9.722564 5.252188 4.426461 5.047104 3.132067 3.956136 2.782331 1.103880 7.642483 7.449444 7.146886 6.910009 9.765477 11.022792 9.920287 9.254650 9.153059 10.612882 9.377767 9.607661 10.804686 5.030275 5.972089 4.255672 3.626412 0.000000 2.046717 3.893481 9.925656 8.366639 7.704945 10.573038 10.503264 10.541526 6.180554 5.507242 5.683833 4.124443 4.356118 3.340373 1.099768 8.194244 8.156892 8.154848 8.085796 10.326458 11.659952 10.363145 10.219558 10.288090 11.595946 10.338587 10.275350 11.630584 6.240635 6.506930 4.304784 4.818563 1.808146 0.000000 2.140181 2.399336 9.047402 7.517422 6.926696 9.666367 9.445976 9.869679 5.464884 4.481774 5.359094 3.082497 4.259425 2.909115 1.099914 7.524808 7.122086 7.577116 7.146085 9.282929 10.739447 9.604038 9.018286 9.269719 10.538279 9.704779 9.754800 10.924372 5.002865 6.354193 4.625549 3.246667 1.803589 1.812175 0.000000 1.5637660 0.2186722 0.2062608 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= 185 185 185 185 185 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 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 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 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= 8515 NPrTT= 42570 LenC2= 7564 LenP2D= 24610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.36D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 184 184 184 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.030972044628 -673.104888525218 -0.073916480590 -673.288040493346 -0.183151968128 -673.300838372987 -0.012797879641 -673.304905655054 -0.004067282068 -673.305611306529 -0.000705651474 -673.305639501367 -0.000028194838 -673.305643770782 -0.000004269415 -673.305626336069 0.000017434713 -673.305626729893 -0.000000393824 -673.305626665478 0.000000064415 -673.305626849475 -0.000000183997 -673.305626853469 -0.000000003994 -673.305626853700 -0.000000000230 -673.305626853765 -0.000000000065 -673.305626853766 -0.000000000001 -673.305626854 16 6.709159533621e+02 -3.585151816441e+03 1.224813840948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69315891e+00 2.78427062e-01 -1.04190519e+00 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 7 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 -0.024203934 0.000585372 0.024881503 -0.027349092 0.005934074 -0.005711626 0.005640799 0.000838793 0.002560164 -0.007474984 -0.000860395 0.004418792 -0.007863435 0.001890503 0.010256627 -0.002027173 0.000031816 0.003655074 0.008553973 -0.001157313 -0.001748658 0.009021655 0.000923986 -0.001876773 0.025089375 0.001747167 -0.001791443 0.000374959 0.001903053 -0.000528758 -0.002974641 -0.015248187 -0.000331260 0.014048517 0.008240518 0.001906530 0.002779178 -0.008638405 0.000371481 -0.001565523 -0.011561680 -0.004072487 -0.008098854 0.000553551 -0.016710254 -0.001033873 -0.004034622 -0.001815001 -0.000927302 0.003669466 -0.002393972 0.003945562 -0.006128396 0.000329272 0.003400915 0.006212100 0.000121610 -0.000271753 0.002675012 -0.003772706 0.004405718 0.000050525 -0.001104749 -0.000103438 -0.002965827 -0.003534824 -0.001654140 0.003918491 -0.000592747 -0.002517435 0.001021444 0.001816804 0.004340759 0.001747454 0.000140329 -0.002542549 -0.001106948 0.001941768 -0.001656146 -0.003911693 -0.000093335 0.004478997 -0.001510408 0.000088720 0.003077067 0.007658142 0.000998858 0.004391490 -0.004954087 0.002034332 -0.006234036 -0.002536368 -0.000087646 0.003842374 0.016146258 0.000311594 0.001839614 0.006041166 -0.006446087 -0.004146085 0.000013428 0.002951034 0.003413440 -0.007187994 -0.006172165 0.027349092 0.007020557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.326725268157 -673.327139283812 -0.000414015656 -673.327139431840 -0.000000148027 -673.327141347170 -0.000001915331 -673.327143338431 -0.000001991260 -673.327192192768 -0.000048854337 -673.327192497508 -0.000000304740 -673.327192400250 0.000000097258 -673.327192534136 -0.000000133886 -673.327192535904 -0.000000001769 -673.327192536205 -0.000000000301 -673.327192536234 -0.000000000028 -673.327192536252 -0.000000000018 -673.327192536 13 6.699342886477e+02 -3.549741052499e+03 1.207954983174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.887309 -18.868124 -14.287990 -10.104383 -10.104304 -10.104080 -10.103549 -10.066766 -10.057749 -10.048890 -10.023820 -10.012413 -10.010581 -10.003505 -9.996621 -1.086967 -1.068673 -1.040054 -0.890272 -0.854790 -0.839486 -0.838942 -0.794124 -0.774168 -0.750395 -0.714679 -0.696538 -0.666545 -0.634903 -0.630166 -0.623912 -0.615441 -0.590878 -0.569939 -0.551260 -0.550434 -0.537452 -0.525169 -0.520555 -0.518636 -0.517304 -0.516845 -0.502550 -0.491426 -0.483203 -0.482068 -0.467563 -0.453662 -0.445693 -0.438136 -0.417221 -0.401350 -0.392275 -0.368489 -0.343853 -0.308157 -0.271640 -0.142963 -0.132672 -0.125895 -0.088667 -0.086211 -0.085022 -0.073184 -0.066512 -0.052807 -0.050911 -0.040006 -0.027232 -0.024283 -0.011598 -0.010758 -0.005119 -0.002163 0.004552 0.009749 0.021719 0.032282 0.037087 0.050597 0.053443 0.064255 0.074604 0.077868 0.084811 0.092945 0.096337 0.109443 0.116172 0.123833 0.125406 0.131363 0.136779 0.138376 0.149878 0.152991 0.160958 0.165215 0.171236 0.177692 0.182501 0.200532 0.206251 0.206972 0.219227 0.227648 0.230099 0.239997 0.245133 0.252605 0.263409 0.286298 0.291470 0.302930 0.308583 0.312375 0.323680 0.328931 0.339477 0.345124 0.361251 0.383984 0.402789 0.422522 0.444171 0.463538 0.479854 0.490761 0.518365 0.530033 0.547538 0.582185 0.587771 0.610637 0.644189 0.646257 0.690439 0.705990 0.713544 0.745366 0.757919 0.761258 0.769835 0.780044 0.803943 0.819071 0.847255 0.858673 0.870072 0.877185 0.898852 0.901102 0.911329 0.934217 0.949389 0.968722 0.982554 0.989926 0.998561 1.004927 1.032781 1.041210 1.048850 1.068909 1.087046 1.100345 1.126127 1.175254 1.194660 1.215818 1.245340 1.346318 1.393007 1.638701 1.685306 22.198165 22.322338 22.408869 22.410648 22.412482 22.449615 22.458802 22.485935 22.532752 22.558119 22.605612 22.681435 31.284318 41.427077 41.479682 29.116779 29.116630 22.050254 15.955933 15.956065 15.957358 15.956088 15.956403 15.956472 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0.00549 0.01231 0.03424 -0.13097 -0.11500 0.03221 0.02010 -0.00496 0.00913 -0.00422 -0.00023 0.00688 0.04571 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13230 0.85941 0.94283 0.90001 0.96667 1.19603 1.27111 0.16022 0.38443 0.45388 1.13229 0.85945 0.94619 0.90521 1.18633 0.97697 1.29479 0.42514 0.20588 0.51358 1.15948 0.83083 0.83099 0.77280 1.00394 0.98846 0.98836 0.21113 0.15616 0.16405 1.17448 0.81397 0.74183 0.64580 0.68049 0.97398 0.93271 -0.00631 0.29197 0.11811 1.17423 0.81412 0.71935 0.72039 0.87029 0.94375 0.87158 0.11515 0.24768 0.12845 1.17431 0.81420 0.73889 0.70568 0.92261 0.97703 0.76840 0.17338 0.20067 0.07037 1.17429 0.81423 0.73817 0.71015 0.96934 0.73899 0.96473 0.19560 0.05282 0.19457 1.17429 0.81424 0.73825 0.71013 0.95346 0.86172 0.85772 0.18581 0.13177 0.12570 1.17433 0.81402 0.74624 0.39168 0.85738 0.91776 0.82278 -0.16133 -0.30516 0.16751 1.17430 0.81404 0.73950 0.57353 0.89057 0.92116 0.82912 0.14374 0.22846 0.27534 1.17435 0.81408 0.74629 0.55053 0.90836 0.91556 0.80239 0.15703 0.08892 0.25191 1.17441 0.81398 0.76827 0.31618 0.87618 0.82395 0.84071 0.03543 -0.04967 0.18679 1.17436 0.81406 0.75178 0.55260 0.90264 0.93611 0.78274 0.04512 0.15108 0.21476 1.17442 0.81400 0.77103 0.33329 0.79464 0.92982 0.81733 -0.01509 0.01242 0.17210 1.17438 0.81429 0.75278 0.68647 0.76004 0.88612 0.97828 0.10086 0.14366 0.19875 0.51140 0.19962 0.51080 0.20925 0.51248 0.24417 0.51410 0.24786 0.50692 0.22356 0.50679 0.22880 0.50681 0.22239 0.50733 0.22429 0.50835 0.21639 0.50670 0.23081 0.50823 0.21703 0.50715 0.22207 0.50674 0.23102 0.51340 0.26630 0.51545 0.25395 0.50907 0.22263 0.48039 0.15210 0.51225 0.26186 0.51259 0.24491 0.51093 0.23519 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 N 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 -0.266900 -0.445832 -0.106212 -0.367020 -0.604983 -0.545536 -0.552885 -0.553074 0.574784 -0.589763 -0.409424 0.213770 -0.325242 0.196051 -0.495650 0.288982 0.279951 0.243353 0.238037 0.269521 0.264404 0.270803 0.268382 0.275257 0.262488 0.274743 0.270782 0.262231 0.220306 0.230600 0.268295 0.367513 0.225896 0.242499 0.253872 1.00000 6.04714192e+00 8.48033938e-01 -3.96316849e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.3703 2.1555 -0.1007 15.5210 -2.4828 -74.0090 -87.0805 -5.7771 -2.1623 -1.7358 52.0413 -19.4849 -32.5564 -5.7771 -2.1623 -1.7358 203.3493 40.3876 44.0808 -1.4908 18.2272 -3.1407 16.6657 9.4575 15.3176 3.1269 -3558.4199 -559.4664 -389.3026 -51.7296 -180.3177 -63.9422 -2.9403 -206.5568 6.9385 -970.9019 -926.0780 -183.0467 -5.0939 -59.4394 -19.3817 0 -673.3271925 5.808E-9 8.988E-6 38.6914367,-14.4865541,-24.2048826,-4.295147,-1.6076356,-1.2905065 C01 [X(C12H20N1O2)] 5.7167455 0.9628305 0.3112902 @ 0.000022007 -0.000015183 0.000004346 0.000007882 0.000008615 -0.000027022 -0.000017212 0.000000855 -0.000009531 0.000013488 0.000002219 0.000007499 0.000000258 -0.000002963 -0.000004922 0.000005912 0.000000163 -0.000003727 0.000004096 0.000005186 0.000006585 0.000005215 0.000001063 0.000000019 0.000000419 0.000017356 0.000004556 0.000011350 -0.000020018 -0.000005528 -0.000014167 -0.000008592 -0.000000555 0.000005823 -0.000010327 0.000013999 0.000006605 -0.000006512 -0.000001375 -0.000013190 0.000022954 0.000006487 -0.000013678 0.000014370 -0.000034921 -0.000002493 0.000000794 -0.000004115 -0.000001428 0.000000948 -0.000000304 -0.000000635 -0.000001669 -0.000000033 0.000000015 -0.000001663 0.000000229 0.000000624 0.000003544 -0.000000195 -0.000001719 0.000001894 -0.000002324 -0.000002641 0.000004096 -0.000003426 -0.000004309 0.000000151 0.000000284 -0.000000833 0.000001064 0.000000565 -0.000000995 -0.000000191 -0.000002297 0.000000309 0.000002341 -0.000002869 0.000000294 0.000001894 -0.000005413 0.000000006 0.000002629 -0.000003707 -0.000004280 0.000000484 0.000002550 0.000002699 0.000000335 -0.000002622 0.000002388 -0.000000607 -0.000000421 -0.000008367 -0.000002498 0.000022902 0.000003698 0.000002974 0.000007244 -0.000002143 -0.000009087 0.000012125 -0.000004998 -0.000016622 0.000025917 190.13389999999993 AuxInfo=1/0/N:6,7,8,15,11,13,5,4,10,9,12,14,3,2,1/E:(1,2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s9;s2s10;s11;s1s12s13;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000160877 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:6,7,8,15,11,13,5,4,10,9,12,14,3,2,1/E:(1,2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s9;s2s10;s11;s1s12s13;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8337.inp" -scrdir="/scratch/" chk=000160877-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160877 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 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 (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| 0.000173 0.000047 0.069924 0.018585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.389610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.5246137457 190 440 190 57 57 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 0 190.13389999999993 AuxInfo=1/0/N:6,7,8,15,11,13,5,4,10,9,12,14,3,2,1/E:(1,2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s9;s2s10;s11;s1s12s13;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.931514 0.000000 7.931536 7.149152 0.000000 6.372132 5.713203 1.562232 0.000000 5.773487 5.025187 2.639774 1.543460 0.000000 8.581695 7.912692 1.529116 2.498855 3.929357 0.000000 8.599810 7.313685 1.525847 2.539286 3.129877 2.487917 0.000000 8.522223 8.064277 1.526426 2.539982 3.128787 2.487206 2.494737 0.000000 4.246928 3.760872 3.931524 2.480391 1.528138 4.967068 4.507243 4.487628 0.000000 3.778146 2.465178 4.828338 3.405764 2.560808 5.782130 5.094810 5.629971 1.415533 0.000000 3.679180 4.235875 4.655945 3.216205 2.557414 5.526346 5.542956 4.948170 1.416914 2.435624 0.000000 2.522490 1.405163 6.105655 4.606311 3.868318 6.925983 6.465278 6.890697 2.467769 1.414162 2.831214 0.000000 2.363828 3.717569 5.960442 4.456869 3.850722 6.706919 6.815546 6.333325 2.448806 2.804122 1.406879 2.442876 0.000000 1.387769 2.432470 6.610509 5.058155 4.393337 7.353774 7.241357 7.209745 2.865553 2.462690 2.466423 1.430669 1.417565 0.000000 1.482094 2.812277 9.026926 7.477566 6.773154 9.726800 9.521408 9.694567 5.263944 4.479227 4.943414 3.083710 3.723511 2.510268 0.000000 6.157375 6.004579 2.143695 1.103902 2.183695 2.647939 3.457440 2.737274 2.703189 3.805860 2.925210 4.791563 4.114782 4.936173 7.404044 0.000000 6.232297 5.268578 2.145856 1.104373 2.185169 2.650596 2.739272 3.459749 2.725510 3.218599 3.608843 4.343824 4.632946 4.967406 7.239100 1.789263 0.000000 6.226624 5.808589 2.906767 2.194209 1.105436 4.282974 3.512909 2.813469 2.165148 3.377383 2.742908 4.575592 4.111457 4.885516 7.282446 2.543938 3.106216 0.000000 6.269667 5.015037 2.926556 2.196042 1.104704 4.296958 2.836933 3.541774 2.168011 2.669875 3.439537 4.074178 4.602586 4.886637 7.083393 3.105943 2.534855 1.788296 0.000000 8.401263 7.519673 2.156717 2.708423 4.170681 1.100622 2.718607 3.443750 5.027244 5.600784 5.699083 6.677032 6.754959 7.215403 9.462809 2.982272 2.387138 4.766293 4.426631 0.000000 9.665728 8.927160 2.159477 3.465299 4.774091 1.100994 2.712035 2.716749 5.944385 6.766330 6.529221 7.960426 7.753060 8.421456 10.803144 3.662574 3.662311 5.006891 5.024165 1.801556 0.000000 8.352605 8.061287 2.156262 2.713737 4.173132 1.100601 3.443779 2.711066 5.020172 5.964798 5.296266 6.984272 6.415320 7.200492 9.597015 2.390342 2.992934 4.420359 4.780426 1.799485 1.801683 0.000000 8.385218 6.850225 2.152275 2.724073 3.395091 2.735916 1.100751 3.447565 4.538266 4.850340 5.683319 6.161098 6.829922 7.065652 9.215507 3.703040 2.463355 4.059457 2.993004 2.502995 3.090477 3.735867 0.000000 8.430851 7.072618 2.157885 2.809092 2.813388 3.445833 1.098930 2.706976 4.250659 4.815740 5.362663 6.227473 6.649424 7.047694 9.284411 3.795484 3.166904 3.057379 2.265604 3.736730 3.704294 4.283910 1.800967 0.000000 9.680479 8.401866 2.152464 3.490221 4.157326 2.684370 1.101108 2.740195 5.574652 6.195709 6.548937 7.565625 7.849484 8.324540 10.619089 4.274301 3.711090 4.392076 3.875393 3.024695 2.439360 3.694597 1.801862 1.797697 0.000000 8.365322 7.842891 2.158833 2.817213 2.821306 3.445224 2.701258 1.098800 4.241026 5.378817 4.769413 6.671003 6.175925 7.027675 9.470494 3.175393 3.803103 2.246594 3.095785 4.284701 3.703816 3.733686 3.702935 2.447088 3.060152 0.000000 8.236892 8.157730 2.153270 2.718832 3.381776 2.742420 3.447415 1.100670 4.492753 5.765551 4.634864 6.895604 5.969101 6.998375 9.508470 2.455964 3.701065 2.967650 4.072410 3.737863 3.108448 2.503136 4.278483 3.702783 3.751143 1.799962 0.000000 9.609916 9.072433 2.152440 3.489887 4.159994 2.676345 2.746759 1.101104 5.560289 6.650452 6.047021 7.937987 7.428331 8.296553 10.776717 3.704268 4.275682 3.853127 4.430033 3.691678 2.437028 3.003497 3.752336 3.079990 2.531060 1.797823 1.801912 0.000000 4.680582 2.695277 4.793084 3.572846 2.771403 5.778426 4.728818 5.732768 2.183084 1.099769 3.436587 2.168435 3.903798 3.451507 5.164767 4.235790 3.225316 3.691297 2.443673 5.500039 6.684498 6.155050 4.345847 4.400486 5.809611 5.455559 6.064423 6.665888 0.000000 4.528950 5.332505 4.496156 3.262044 2.775334 5.333572 5.572420 4.485165 2.188559 3.437716 1.097067 3.927910 2.165158 3.449400 5.863337 2.732671 3.912074 2.591792 3.798253 5.698937 6.269548 4.965063 5.895096 5.425795 6.480882 4.336911 3.986905 5.560285 4.355200 0.000000 2.513347 4.576984 6.698948 5.251672 4.740842 7.357493 7.682080 6.930131 3.448586 3.897576 2.185572 3.420547 1.093836 2.147757 3.932871 4.732544 5.500918 4.847467 5.573824 7.470052 8.390972 6.927403 7.758724 7.546130 8.678099 6.806462 6.418990 8.009551 4.997098 2.510889 0.000000 3.910623 0.989165 6.999660 5.676013 4.982382 7.796205 6.961626 7.994216 3.940865 2.531943 4.702347 1.992635 4.433302 3.274383 3.744100 6.137329 5.155069 5.834948 4.764928 7.349307 8.756602 8.077858 6.421063 6.690151 8.025129 7.749697 8.218855 8.949103 2.333217 5.786675 5.378991 0.000000 2.137580 2.817375 9.126009 7.612787 6.708457 9.975789 9.513402 9.722564 5.252189 4.426460 5.047105 3.132067 3.956136 2.782331 1.103880 7.642483 7.449445 7.146886 6.910008 9.765477 11.022792 9.920288 9.254650 9.153059 10.612882 9.377767 9.607661 10.804686 5.030275 5.972089 4.255672 3.626412 0.000000 2.046717 3.893481 9.925656 8.366639 7.704945 10.573038 10.503263 10.541526 6.180555 5.507242 5.683834 4.124444 4.356118 3.340374 1.099769 8.194244 8.156893 8.154848 8.085796 10.326458 11.659952 10.363146 10.219558 10.288090 11.595946 10.338588 10.275351 11.630584 6.240636 6.506931 4.304784 4.818563 1.808147 0.000000 2.140182 2.399336 9.047402 7.517423 6.926697 9.666367 9.445976 9.869679 5.464885 4.481774 5.359095 3.082497 4.259426 2.909116 1.099914 7.524809 7.122086 7.577117 7.146085 9.282929 10.739447 9.604038 9.018286 9.269719 10.538279 9.704779 9.754801 10.924373 5.002865 6.354194 4.625549 3.246666 1.803590 1.812176 0.000000 C12H20NO2(1+) 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 0 190.13389999999993 AuxInfo=1/0/N:6,7,8,15,11,13,5,4,10,9,12,14,3,2,1/E:(1,2,3)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s9;s2s10;s11;s1s12s13;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5637660 0.2186722 0.2062608 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= 8515 NPrTT= 42570 LenC2= 7564 LenP2D= 24610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.36D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.065135524156 -673.123026453990 -0.057890929834 -673.305300764500 -0.182274310510 -673.319322572905 -0.014021808405 -673.325640757592 -0.006318184687 -673.327080940771 -0.001440183179 -673.327125076702 -0.000044135931 -673.327134667554 -0.000009590852 -673.327206171219 -0.000071503665 -673.327206186488 -0.000000015268 -673.327206454871 -0.000000268384 -673.327206559302 -0.000000104431 -673.327206575817 -0.000000016515 -673.327206576146 -0.000000000329 -673.327206576293 -0.000000000147 -673.327206576287 0.000000000006 -673.327206576 16 6.699342273414e+02 -3.549740936580e+03 1.207954888917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243325. IVT= 129900 IEndB= 129900 NGot= 2818572288 MDV= 2653812804 LenX= 2653812804 LenY= 2653776263 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= 18145 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123642. 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= 18145 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= 7.58D-15 1.00D-09 XBig12= 3.50D+02 9.25D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 1.21D+02 2.07D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 4.54D-01 5.83D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 1.29D-04 1.50D-03. 51 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 6.48D-09 8.10D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 4.61D-13 9.63D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 4.06D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.158 2.354 137.120 11.312 -1.123 94.577 332.204 6.837 271.730 37.534 -4.374 153.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404S Tue Sep 5 14:33:57 2017 -18.88731 -18.86813 -14.28798 -10.10438 -10.10430 -10.10409 -10.10355 -10.06677 -10.05775 -10.04890 -10.02383 -10.01241 -10.01058 -10.00351 -9.99662 -1.08696 -1.06868 -1.04006 -0.89028 -0.85479 -0.83948 -0.83894 -0.79412 -0.77417 -0.75040 -0.71468 -0.69654 -0.66655 -0.63490 -0.63016 -0.62391 -0.61544 -0.59088 -0.56994 -0.55126 -0.55043 -0.53745 -0.52517 -0.52055 -0.51863 -0.51730 -0.51684 -0.50255 -0.49143 -0.48321 -0.48207 -0.46756 -0.45367 -0.44569 -0.43814 -0.41722 -0.40135 -0.39228 -0.36849 -0.34386 -0.30816 -0.27164 -0.14296 -0.13267 -0.12590 -0.08866 -0.08621 -0.08501 -0.07318 -0.06652 -0.05280 -0.05091 -0.04000 -0.02724 -0.02428 -0.01159 -0.01075 -0.00512 -0.00217 0.00455 0.00975 0.02172 0.03228 0.03708 0.05060 0.05344 0.06425 0.07460 0.07786 0.08481 0.09294 0.09633 0.10944 0.11617 0.12383 0.12541 0.13137 0.13677 0.13837 0.14988 0.15298 0.16095 0.16521 0.17125 0.17769 0.18251 0.20055 0.20625 0.20698 0.21926 0.22762 0.23010 0.23997 0.24516 0.25262 0.26340 0.28626 0.29147 0.30294 0.30855 0.31238 0.32368 0.32889 0.33944 0.34511 0.36120 0.38396 0.40278 0.42245 0.44414 0.46351 0.47985 0.49076 0.51836 0.53002 0.54743 0.58217 0.58775 0.61061 0.64419 0.64627 0.69044 0.70596 0.71353 0.74536 0.75793 0.76125 0.76982 0.78006 0.80395 0.81909 0.84725 0.85867 0.87007 0.87719 0.89885 0.90110 0.91133 0.93422 0.94937 0.96872 0.98253 0.98992 0.99853 1.00496 1.03280 1.04121 1.04886 1.06890 1.08706 1.10036 1.12614 1.17524 1.19465 1.21581 1.24534 1.34630 1.39302 1.63868 1.68528 22.19816 22.32234 22.40888 22.41065 22.41248 22.44961 22.45880 22.48593 22.53275 22.55811 22.60561 22.68143 31.28433 41.42707 41.47968 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 N 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 -0.266853 -0.445795 -0.106100 -0.367135 -0.605219 -0.545400 -0.552892 -0.553181 0.574831 -0.589696 -0.409407 0.213720 -0.325148 0.195896 -0.495638 0.289035 0.279982 0.243444 0.238080 0.269489 0.264362 0.270771 0.268376 0.275253 0.262486 0.274772 0.270805 0.262237 0.220263 0.230608 0.268268 0.367517 0.225906 0.242493 0.253870 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.266853 -0.078278 -0.106100 0.201883 -0.123695 0.259221 0.253224 0.254633 0.574831 -0.369433 -0.178799 0.213720 -0.056880 0.195896 0.226631 1.00000 -5.72711007e+00 9.49711566e-01 2.77283356e-02 2.10158208e+02 2.35396725e+00 1.37120211e+02 1.13115007e+01 -1.12258314e+00 9.45766121e+01 -15.4338 -4.6706 -0.0009 -0.0004 -0.0004 5.8530 15.7521 32.1752 38.2852 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 13.4968 32.0179 38.2083 56.9313 80.5411 122.0465 167.2537 185.5274 190.3906 221.0356 230.2779 253.0173 259.1529 289.9658 303.5154 324.9355 338.4458 347.8207 376.1857 420.3943 435.3197 441.5157 453.5951 478.3251 551.6642 573.4601 607.2595 700.4304 712.4690 718.3688 756.1811 783.1473 819.7093 830.8012 853.7447 924.5831 934.1491 942.9621 946.2802 960.9969 1022.3684 1042.3701 1044.1375 1077.8216 1103.2670 1108.4658 1109.9248 1142.4344 1154.6350 1174.2842 1175.4464 1217.9465 1239.3295 1245.1998 1254.8833 1281.1455 1288.2247 1298.9291 1317.9837 1364.8272 1397.1668 1417.5841 1422.3973 1422.6981 1442.0416 1444.2381 1453.6517 1457.7315 1459.0555 1463.2677 1465.3365 1466.7073 1475.4339 1485.7403 1486.8103 1498.8664 1510.9840 1590.1777 1613.7743 3000.9025 3004.4749 3022.8672 3024.7442 3026.9316 3030.4567 3061.2425 3095.3843 3102.3157 3116.7272 3121.3849 3138.9468 3139.6566 3144.4784 3144.7323 3145.3039 3153.2270 3156.6904 3174.5764 3581.8696 3.0238 3.2480 3.4081 3.6388 1.7255 1.6740 2.1478 2.2107 1.5330 4.4222 2.5763 1.0512 1.1210 2.8704 1.4110 2.3804 2.9410 2.7066 3.2521 3.7681 2.5018 3.0331 3.0280 2.9090 4.8252 5.0695 4.4158 4.7211 4.9351 4.1829 3.6313 1.2157 1.4313 1.7083 2.9161 2.8735 3.2088 1.5504 2.1950 7.8420 1.5112 2.8424 1.1981 2.1132 1.3336 1.2393 1.4962 1.3314 1.2861 1.2552 1.4511 1.7311 2.4315 1.9364 1.6128 1.9563 2.0118 1.5306 1.2494 1.2748 4.1560 2.8126 1.1555 1.1620 1.3257 1.1035 1.0475 1.0574 1.1283 1.0508 1.0426 1.0567 1.0981 1.0553 1.0543 1.0573 2.8885 6.8890 6.4920 1.0587 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