Gaussian 09 GINC-KIMIK2123 CBGUSER 000084624 EM64L-G09RevD.01 14-Jun-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 238.1353999999999 0 1 AuxInfo=1/0/N:18,16,8,10,9,12,15,17,11,14,13,6,5,7,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s9;s5s10;s1s2s11;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s15;s15;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9520.inp" -scrdir="/scratch/" chk=000084624.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 000084624 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 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 18 13 16 13 14 17 12 14 28 11 29 30 15 17 33 9 10 19 20 11 21 22 12 23 24 13 25 26 27 15 31 32 34 35 36 18 37 38 39 1.3675 1.4311 1.2244 1.2285 1.2283 1.4371 1.3918 1.0157 1.4622 1.0192 1.0195 1.433 1.3909 1.0161 1.5352 1.5327 1.0958 1.0961 1.536 1.0974 1.0982 1.5254 1.097 1.0965 1.5192 1.0967 1.0955 1.0952 1.5138 1.0945 1.0938 1.0933 1.0941 1.0943 1.5051 1.0938 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 12 12 14 11 11 29 15 15 17 9 9 9 10 10 19 8 8 8 11 11 21 8 8 8 12 12 23 6 6 6 9 9 13 5 5 5 10 10 26 1 1 2 3 3 5 7 7 7 14 14 31 1 1 1 34 34 35 4 4 7 17 17 17 37 37 38 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 14 28 28 29 30 30 17 33 33 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 13 25 13 25 25 10 26 27 26 27 27 2 11 11 5 15 15 14 31 32 31 32 32 34 35 36 35 36 36 7 18 18 37 38 39 38 39 39 115.5704 123.5602 117.3295 119.1065 109.5824 109.6396 106.1909 123.5875 117.5957 118.7965 111.0509 109.4537 110.1595 109.8681 108.9338 107.2975 114.4784 108.7931 108.9221 109.5356 108.6452 106.1371 112.504 109.2636 109.5242 109.6279 108.6702 107.103 111.4783 108.2742 107.9393 112.1287 109.402 107.4511 112.5795 108.971 107.373 109.5227 110.4366 107.8217 125.4027 109.2682 125.3267 124.9803 123.1836 111.7937 109.5668 109.391 108.5378 111.1271 108.8454 109.328 108.1105 110.2824 110.2069 108.7316 108.6912 110.7493 125.4808 121.8413 112.6692 110.4412 109.6533 109.3581 108.595 109.449 109.3246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 14 14 14 28 28 28 12 12 28 28 29 29 29 30 30 30 17 17 17 33 33 33 15 15 33 33 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 9 9 25 25 3 3 3 5 5 5 4 4 4 7 7 7 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 13 13 16 16 16 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 2 11 34 35 36 10 26 27 10 26 27 3 15 3 15 9 13 25 9 13 25 14 31 32 14 31 32 4 18 4 18 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 6 13 25 6 13 25 6 13 25 5 26 27 5 26 27 5 26 27 1 2 1 2 1 2 7 31 32 7 31 32 37 38 39 37 38 39 0.0004 -179.4718 179.7541 60.9984 -61.5826 89.9926 -31.7201 -148.2494 -90.7273 147.56 31.0308 0.0079 177.6983 -179.2602 -1.5698 56.9245 -179.28 -63.2484 173.1042 -63.1004 52.9312 -89.9922 32.0564 151.2728 88.3478 -149.6036 -30.3872 -0.0071 178.9349 -178.3283 0.6137 -177.6085 59.5011 -55.7772 60.9148 -61.9756 -177.2539 -56.8334 -179.7238 64.9979 177.6008 -60.3971 56.6333 -61.1654 60.8367 177.867 56.1053 178.1074 -64.8622 59.4276 -62.1572 178.7355 -178.0841 60.331 -58.7763 -62.5549 175.8602 56.7529 60.8323 -177.7686 -59.1711 -60.9631 60.4359 179.0335 -177.7121 -56.3131 62.2844 175.6977 -3.775 -60.8985 119.6288 59.3494 -120.1233 -33.0539 -154.0578 85.4905 149.2072 28.2033 -92.2484 -136.0406 -16.4061 103.4564 44.9736 164.608 -75.5295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9945 LenP2D= 31113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.46D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00124 0.00181 0.00213 0.00243 0.00359 0.00386 0.00440 0.00779 0.00845 0.01316 0.01425 0.01833 0.02183 0.02348 0.02997 0.03471 0.03524 0.03591 0.03783 0.04237 0.04527 0.04686 0.04812 0.04875 0.04970 0.05284 0.05399 0.05791 0.06231 0.06572 0.06917 0.07033 0.07867 0.08361 0.08449 0.08587 0.09533 0.09723 0.10116 0.10669 0.10919 0.12175 0.12492 0.12569 0.13589 0.14353 0.15265 0.15759 0.15829 0.15958 0.16052 0.16078 0.16257 0.16514 0.16675 0.17237 0.18364 0.20688 0.21122 0.22076 0.22476 0.22907 0.23536 0.25010 0.25072 0.25333 0.27090 0.27703 0.28669 0.29126 0.29403 0.29975 0.30558 0.31097 0.32371 0.32983 0.33821 0.33944 0.34023 0.34048 0.34101 0.34154 0.34233 0.34256 0.34262 0.34331 0.34335 0.34410 0.34434 0.34470 0.34580 0.34944 0.35112 0.35824 0.38146 0.40186 0.42377 0.44087 0.44493 0.44816 0.45669 0.46431 0.46993 0.47547 0.48991 0.50490 0.87302 0.91568 0.92370 1.51550 RFO step: Lambda=-2.73525018D-07. 1 2 3 0.00247349 0.00000360 0.00000000 0.00000133 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.63207 2.81659 2.36834 2.40060 2.41793 2.78504 2.60211 1.94723 2.77879 1.93837 1.94107 2.79005 2.60440 1.92899 2.91861 2.92232 2.09582 2.09526 2.94662 2.09167 2.08999 2.92119 2.09463 2.09470 2.92404 2.08897 2.08612 2.09658 2.92985 2.08763 2.08009 2.07885 2.08334 2.08584 2.87678 2.08487 2.08652 2.08509 2.02316 2.14261 2.09219 2.04209 1.97397 1.95923 1.92052 2.12938 2.06507 2.08615 1.95976 1.89845 1.92246 1.91838 1.89977 1.86255 1.99035 1.90610 1.92201 1.89633 1.85788 1.88823 1.98154 1.91829 1.90464 1.89980 1.89163 1.86416 1.94610 1.96402 1.89563 1.90231 1.87157 1.88079 1.95989 1.85868 1.91235 1.94056 1.91168 1.87835 2.15372 1.94307 2.18577 2.17913 2.12185 1.98219 1.97089 1.88247 1.90043 1.92104 1.87658 1.91203 1.82755 1.92363 1.90003 1.94158 1.94344 1.92506 2.11886 2.13053 2.03373 1.97901 1.90422 1.90651 1.89519 1.90191 1.87416 -0.08160 3.02382 2.90890 0.81923 -1.29428 2.19814 0.07021 -1.95657 -0.81942 -2.94735 1.30906 0.05520 -3.08015 3.07609 -0.05926 2.77070 -1.36868 0.71211 -1.32660 0.81721 2.89801 -1.43855 0.68808 2.76160 1.62541 -2.53114 -0.45763 0.02088 -3.10979 -3.04217 0.11035 -3.08243 1.07575 -0.99537 1.07358 -1.05143 -3.12255 -0.96209 -3.08710 1.12497 -3.02470 -0.89229 1.14655 -0.90892 1.22349 -3.02086 1.12522 -3.02556 -0.98671 1.20849 -0.97023 -3.00170 -2.94431 1.16016 -0.87131 -0.91440 -3.09312 1.15860 1.19344 -3.00914 -0.93542 -0.94919 1.13141 -3.07805 -2.97052 -0.88991 1.18380 2.92602 -0.25254 -1.18897 1.91565 0.83660 -2.34196 -1.83924 2.33919 0.25753 1.29634 -0.80842 -2.89007 3.08442 -1.08427 0.95967 -0.06817 2.04633 -2.19292 -0.00002 -0.00006 -0.00004 -0.00001 -0.00008 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00004 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0.00095 0.00103 0.00108 0.00101 -0.00104 -0.00096 -0.00114 -0.00120 -0.00112 -0.00130 2.63200 2.81654 2.36829 2.40064 2.41794 2.78510 2.60212 1.94718 2.77878 1.93839 1.94112 2.79001 2.60439 1.92896 2.91862 2.92228 2.09583 2.09526 2.94654 2.09166 2.08996 2.92108 2.09464 2.09472 2.92420 2.08897 2.08614 2.09657 2.92980 2.08762 2.08007 2.07884 2.08334 2.08587 2.87676 2.08483 2.08655 2.08508 2.02319 2.14261 2.09219 2.04203 1.97398 1.95920 1.92038 2.12914 2.06517 2.08634 1.95979 1.89836 1.92234 1.91835 1.89983 1.86272 1.99027 1.90613 1.92199 1.89631 1.85791 1.88830 1.98166 1.91827 1.90459 1.89990 1.89148 1.86415 1.94637 1.96391 1.89550 1.90223 1.87161 1.88080 1.95993 1.85863 1.91237 1.94058 1.91168 1.87831 2.15377 1.94308 2.18571 2.17913 2.12188 1.98216 1.97076 1.88248 1.90049 1.92107 1.87655 1.91208 1.82757 1.92366 1.90010 1.94156 1.94339 1.92501 2.11879 2.13046 2.03388 1.97911 1.90415 1.90651 1.89524 1.90193 1.87405 -0.08183 3.02335 2.90996 0.82029 -1.29324 2.20026 0.07232 -1.95439 -0.81669 -2.94463 1.31184 0.05500 -3.08041 3.07531 -0.06010 2.76914 -1.37023 0.71043 -1.32836 0.81546 2.89612 -1.43861 0.68798 2.76161 1.62606 -2.53053 -0.45691 0.02123 -3.10928 -3.04253 0.11014 -3.08262 1.07562 -0.99559 1.07347 -1.05148 -3.12268 -0.96229 -3.08723 1.12475 -3.02563 -0.89302 1.14576 -0.90996 1.22264 -3.02176 1.12439 -3.02619 -0.98740 1.20805 -0.97066 -3.00212 -2.94478 1.15970 -0.87176 -0.91479 -3.09350 1.15823 1.19228 -3.01031 -0.93663 -0.95047 1.13012 -3.07939 -2.97176 -0.89117 1.18250 2.92578 -0.25303 -1.18901 1.91537 0.83657 -2.34223 -1.83826 2.34021 0.25849 1.29737 -0.80734 -2.88907 3.08338 -1.08522 0.95854 -0.06937 2.04521 -2.19422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000039 0.008343 0.002475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.818876e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 18 13 16 13 14 17 12 14 28 11 29 30 15 17 33 9 10 19 20 11 21 22 12 23 24 13 25 26 27 15 31 32 34 35 36 18 37 38 39 1.3928 1.4905 1.2533 1.2703 1.2795 1.4738 1.377 1.0304 1.4705 1.0257 1.0272 1.4764 1.3782 1.0208 1.5445 1.5464 1.1091 1.1088 1.5593 1.1069 1.106 1.5458 1.1084 1.1085 1.5473 1.1054 1.1039 1.1095 1.5504 1.1047 1.1007 1.1001 1.1025 1.1038 1.5223 1.1033 1.1041 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 12 12 14 11 11 29 15 15 17 9 9 9 10 10 19 8 8 8 11 11 21 8 8 8 12 12 23 6 6 6 9 9 13 5 5 5 10 10 26 1 1 2 3 3 5 7 7 7 14 14 31 1 1 1 34 34 35 4 4 7 17 17 17 37 37 38 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 14 28 28 29 30 30 17 33 33 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 13 25 13 25 25 10 26 27 26 27 27 2 11 11 5 15 15 14 31 32 31 32 32 34 35 36 35 36 36 7 18 18 37 38 39 38 39 39 115.9185 122.7623 119.8735 117.0034 113.1 112.2558 110.0375 122.0043 118.3197 119.5279 112.2859 108.7729 110.1489 109.9152 108.8491 106.7161 114.0389 109.2117 110.1229 108.6518 106.4488 108.1878 113.5336 109.9101 109.1277 108.8504 108.3824 106.8084 111.5035 112.5299 108.6116 108.9943 107.2329 107.7613 112.2933 106.4944 109.5696 111.1858 109.531 107.6218 123.3989 111.3298 125.2357 124.855 121.5729 113.5711 112.9235 107.8575 108.8867 110.0673 107.5201 109.551 104.7108 110.2158 108.8636 111.2444 111.3509 110.2976 121.402 122.0706 116.5244 113.389 109.104 109.2348 108.5862 108.9712 107.3815 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 13 13 13 14 14 14 28 28 28 12 12 28 28 29 29 29 30 30 30 17 17 17 33 33 33 15 15 33 33 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 9 9 25 25 3 3 3 5 5 5 4 4 4 7 7 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 13 13 16 16 16 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 2 11 34 35 36 10 26 27 10 26 27 3 15 3 15 9 13 25 9 13 25 14 31 32 14 31 32 4 18 4 18 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 6 13 25 6 13 25 6 13 25 5 26 27 5 26 27 5 26 27 1 2 1 2 1 2 7 31 32 7 31 32 37 38 39 37 38 -4.6755 173.2522 166.6675 46.9384 -74.157 125.9442 4.0228 -112.103 -46.9492 -168.8705 75.0037 3.1626 -176.4798 176.2471 -3.3952 158.7492 -78.4198 40.8012 -76.0084 46.8225 166.0435 -82.4227 39.4241 158.2279 93.1294 -145.0238 -26.22 1.1964 -178.1779 -174.3034 6.3223 -176.6103 61.6358 -57.0304 61.5114 -60.2425 -178.9088 -55.1239 -176.8777 64.456 -173.3027 -51.1246 65.6925 -52.0774 70.1006 -173.0823 64.4702 -173.3518 -56.5346 69.2412 -55.59 -171.9847 -168.6964 66.4723 -49.9224 -52.3915 -177.2227 66.3826 68.3793 -172.4108 -53.5956 -54.3846 64.8253 -176.3595 -170.1983 -50.9884 67.8269 167.6489 -14.4692 -68.1231 109.7588 47.9335 -134.1847 -105.3804 134.0256 14.7555 74.2751 -46.3189 -165.589 176.7242 -62.1238 54.9853 -3.906 117.2459 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,16,8,10,9,12,15,17,11,14,13,6,5,7,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s9;s5s10;s1s2s11;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s15;s15;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304163 0.000000 6.659829 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3.358724 4.550914 5.720054 6.876871 7.250414 8.213178 5.489343 6.584414 9.252401 4.639923 5.199367 3.565946 10.192462 8.877210 1.801641 0.000000 6.631560 7.572050 3.670019 3.225530 3.875017 8.936587 1.020776 6.117214 6.867194 5.569685 7.836820 5.110723 7.251496 3.092521 2.156792 6.256010 2.080403 2.607410 5.472431 6.956773 6.288009 7.623231 4.962396 6.519762 8.372048 5.222029 5.974491 3.830828 9.784496 8.769249 2.957881 2.362504 0.000000 2.065049 3.792104 8.241587 3.938441 6.366215 5.748526 5.765814 5.316188 4.900533 6.280589 4.492095 7.005057 3.309586 7.101824 6.703771 1.100080 4.390854 3.887936 4.566293 6.037731 4.358131 5.901024 5.952515 7.152175 4.504060 7.892308 7.482740 5.476777 6.005876 5.969239 6.477800 7.677771 6.299131 0.000000 2.138352 2.546068 8.558984 4.197026 6.432377 5.046585 6.397428 5.155142 4.930770 6.404257 4.140952 7.006393 2.649789 7.344527 7.006642 1.102458 5.068343 5.047938 4.344308 5.571533 4.787864 5.959057 6.390078 7.253681 4.391008 8.024904 7.218667 5.454267 5.181035 5.063602 6.526832 8.024825 7.134269 1.817827 0.000000 2.122181 2.945725 6.863987 2.426099 4.870306 5.261453 4.594087 4.247782 4.357315 5.204695 4.163382 5.637174 2.824625 5.651036 5.256770 1.103780 3.268358 3.416918 3.277723 4.876247 4.051338 5.457925 5.068554 6.187338 4.615127 6.585155 6.009961 3.897974 5.722121 5.188973 4.878011 6.274675 5.340183 1.820075 1.810525 0.000000 5.684205 7.178685 5.631311 3.370617 5.165245 8.690494 2.586303 6.371619 6.649298 6.182667 7.377092 6.256610 6.674004 4.881454 4.062692 5.171712 2.206380 1.103264 5.673466 7.356994 5.830581 7.482330 5.400806 7.147101 7.657037 6.582495 7.160586 4.792334 9.394988 8.727681 4.529570 4.534696 2.276434 4.847802 6.117982 4.515881 0.000000 4.799667 6.146903 6.449465 2.788475 5.423155 8.117778 3.167479 6.230970 6.471062 6.462904 6.840261 6.585693 5.824557 5.433511 4.468269 3.902204 2.153328 1.104136 5.338108 7.115351 5.763475 7.456164 5.882631 7.509285 7.141886 7.166331 7.309328 4.739609 8.703235 8.104217 4.501062 5.119681 3.364569 3.572864 4.692111 3.246630 1.792438 0.000000 3.946463 5.656563 5.926644 2.746799 4.794006 7.081000 3.218646 5.110642 5.135204 5.235389 5.712266 5.667575 5.018930 5.004683 4.525074 3.601240 2.154450 1.103383 4.430658 6.124777 4.280292 6.019531 4.497120 6.189909 5.918046 6.207955 6.512822 4.235537 7.725367 7.214563 4.798215 5.322487 3.393560 3.280453 4.638544 3.129145 1.796144 1.778891 0.000000 0.5239546 0.2406575 0.1820256 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10150 LenP2D= 32003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.28D-03 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= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -895.309662693152 -895.153962535138 0.155700158014 -895.629879601435 -0.475917066297 -895.670936534368 -0.041056932933 -895.799847178365 -0.128910643997 -895.805364509775 -0.005517331410 -895.806494703457 -0.001130193682 -895.806683710712 -0.000189007255 -895.806691443552 -0.000007732840 -895.806925252980 -0.000233809428 -895.806923998105 0.000001254875 -895.806925766771 -0.000001768666 -895.806925770988 -0.000000004217 -895.806925791768 -0.000000020780 -895.806925792611 -0.000000000842 -895.806925792626 -0.000000000015 -895.806925792650 -0.000000000024 -895.806925793 17 8.927472775410e+02 -4.852604735277e+03 1.685542250049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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. 2.81016840e-01 -3.61359814e-01 -3.09900296e-04 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 8 8 8 8 7 7 7 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 1 -0.000681532 -0.005941406 0.019674216 -0.000475024 0.015295077 -0.034636936 0.017876077 -0.015261300 0.043891041 -0.054192186 0.005342485 -0.015005001 0.017697649 0.008243703 -0.003348026 -0.005515069 -0.009769221 -0.005810583 0.008178082 0.017993599 -0.002904369 -0.002985231 -0.002678577 0.003820715 0.003166683 -0.000490821 -0.000709062 -0.003931035 0.004372564 0.000357148 -0.002199056 -0.001700369 -0.001370231 -0.003771353 -0.011005910 0.007227780 -0.005561421 -0.022823156 0.022249731 -0.035797612 -0.002303918 -0.043378296 0.001449514 0.003137304 -0.001638341 0.012421494 0.021477946 -0.003249920 0.044751296 -0.012674922 0.009286850 0.005431311 0.005627922 0.001082810 0.003556535 0.005693686 -0.003246419 -0.005036679 -0.001445597 -0.006145205 0.000590850 0.005038878 0.003354650 -0.004715067 -0.006000588 0.002859944 0.004630547 0.001849058 0.004911704 -0.003662508 -0.006198538 0.004082004 0.000570451 0.008742900 0.015794794 0.005022287 -0.003283527 0.002902124 -0.005161219 -0.006250877 -0.003560208 -0.000520960 0.005078108 -0.002566558 0.000519628 -0.012277733 0.002837559 -0.002887691 0.006467886 -0.012117134 -0.003757807 0.003121962 -0.004163519 0.003152033 -0.004259930 -0.006846720 0.001597385 0.000236017 0.003656321 0.001057412 -0.001447794 0.006042502 -0.003125477 0.003779501 -0.006123665 0.003373190 0.001138035 -0.005932238 0.008333153 0.001049091 -0.000111366 -0.002149073 0.003184911 0.001407359 0.002750423 -0.001056447 0.007424547 0.054192186 0.012240618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.837780553969 -895.837798037028 -0.000017483059 -895.837797830514 0.000000206514 -895.837798106082 -0.000000275568 -895.837798132468 -0.000000026385 -895.837798135154 -0.000000002687 -895.837798135410 -0.000000000256 -895.837798135445 -0.000000000035 -895.837798135448 -0.000000000003 -895.837798135 9 8.916101803075e+02 -4.900861815293e+03 1.710134141299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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 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 -18.802026 -18.755744 -18.754728 -18.728130 -14.053817 -14.015538 -13.973158 -10.024598 -10.017486 -9.995349 -9.952078 -9.942630 -9.938560 -9.925110 -9.921933 -9.895464 -9.893343 -9.891405 -1.001179 -0.966446 -0.938423 -0.923961 -0.864654 -0.835900 -0.808420 -0.723478 -0.708725 -0.682823 -0.661727 -0.644628 -0.609724 -0.564935 -0.552878 -0.533149 -0.515952 -0.492109 -0.486305 -0.461047 -0.458470 -0.442168 -0.440293 -0.425584 -0.417503 -0.410938 -0.405937 -0.398030 -0.385662 -0.381063 -0.375248 -0.373179 -0.368459 -0.360718 -0.357440 -0.348769 -0.340954 -0.330767 -0.325761 -0.320704 -0.313938 -0.299996 -0.289973 -0.284267 -0.281237 -0.251560 -0.248633 -0.227653 -0.222924 -0.208903 -0.195982 -0.182945 -0.047051 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85928 0.95190 0.89026 1.14657 1.07914 1.18671 0.34875 0.26947 0.40446 1.13253 0.85915 0.97592 0.85307 1.11655 1.20664 1.05302 0.40196 0.43280 0.21475 1.13252 0.85921 0.97280 0.85531 1.22824 1.10382 1.04418 0.40108 0.29493 0.38685 1.13248 0.85926 0.96374 0.88007 1.07525 1.21184 1.09958 0.29780 0.44376 0.35999 1.15918 0.83115 0.82765 0.70578 0.96178 1.01104 1.13450 0.08184 0.20251 0.43946 1.15933 0.83113 0.83508 0.77250 0.92596 1.12242 1.02540 0.16867 0.44436 0.27100 1.15920 0.83114 0.83095 0.68654 1.01267 1.03865 1.05059 0.18312 0.26716 0.28487 1.17427 0.81423 0.72153 0.63240 0.88078 0.90045 0.88287 0.11711 0.12873 0.13831 1.17431 0.81417 0.72605 0.62507 0.87749 0.89411 0.88094 0.06589 0.14539 0.14699 1.17430 0.81421 0.72380 0.62603 0.87922 0.90043 0.87727 0.08988 0.15211 0.12994 1.17437 0.81406 0.72909 0.62096 0.85544 0.84689 0.88815 0.10011 0.11749 0.10768 1.17430 0.81426 0.72980 0.64448 0.88824 0.84505 0.90560 0.11500 0.11251 0.15285 1.17471 0.81382 0.80863 0.28199 0.74570 0.81084 0.85733 0.13596 0.10161 0.06510 1.17456 0.81420 0.79192 0.22823 0.85280 0.86855 0.75655 0.05803 0.05205 0.16498 1.17429 0.81419 0.73100 0.69162 0.96520 0.82881 0.85870 0.26311 0.06235 0.13045 1.17436 0.81429 0.74865 0.69819 0.90534 0.81710 0.90847 0.16586 0.13978 0.15792 1.17459 0.81424 0.79734 0.21948 0.82035 0.82708 0.81847 0.04277 0.09432 0.08888 1.17418 0.81435 0.72661 0.71503 0.93952 0.90129 0.89965 0.22261 0.18911 0.18098 0.51572 0.26842 0.51377 0.28390 0.51216 0.27861 0.51104 0.26673 0.51186 0.28607 0.51205 0.28588 0.51344 0.23536 0.50841 0.23688 0.51318 0.27375 0.47851 0.16410 0.50296 0.22297 0.49870 0.22231 0.50642 0.23619 0.50957 0.23831 0.49377 0.18992 0.51423 0.27082 0.50898 0.24912 0.50442 0.20608 0.50974 0.27207 0.50312 0.24288 0.50357 0.23758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N 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 H -0.268947 -0.246394 -0.278937 -0.323767 -0.354901 -0.555853 -0.344885 -0.390679 -0.350411 -0.367176 -0.254241 -0.382082 0.204299 0.238121 -0.519727 -0.529958 0.302463 -0.763335 0.215858 0.202329 0.209229 0.222229 0.202073 0.202063 0.251205 0.254712 0.213066 0.357386 0.274068 0.278988 0.257393 0.252124 0.316305 0.214950 0.241900 0.289496 0.218190 0.253996 0.258852 0.00000 6.87267447e-01 1.60868122e+00 8.05500032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7469 4.0889 2.0474 4.8951 -103.8108 -112.3290 -110.1038 17.8087 0.2926 4.9495 4.9370 -3.5811 -1.3559 17.8087 0.2926 4.9495 12.9751 104.2583 18.1731 -40.1201 102.9641 14.3907 16.1948 3.3096 12.1748 -7.9249 -4346.7351 -2351.0283 -559.8486 432.9055 294.9346 423.9722 -84.3089 231.7721 -50.9137 -1446.0404 -875.2814 -501.2864 46.1928 135.1534 106.4442 0 -895.8377981 3.502E-9 2.692E-5 3.6705733,-2.6624858,-1.0080875,13.2403623,0.2175464,3.679811 C01 [X(C11H21N3O4)] 0.6872674 1.6086812 0.8055 @ 0.000009067 0.000026754 -0.000008397 0.000005707 -0.000013638 0.000044217 -0.000008975 0.000002243 -0.000013572 0.000075512 -0.000006490 0.000029883 0.000058796 0.000023250 0.000102198 -0.000040340 -0.000030875 0.000042400 0.000026114 -0.000045995 -0.000008361 0.000000525 -0.000022841 -0.000019031 -0.000051742 0.000048854 -0.000019099 0.000004992 0.000012508 -0.000022194 0.000061301 -0.000057924 0.000048161 -0.000044237 0.000011323 -0.000040238 0.000009598 0.000048351 -0.000049334 0.000046337 -0.000001553 0.000031922 -0.000054506 0.000003591 -0.000087064 -0.000048913 -0.000039668 0.000044222 -0.000050033 0.000028166 -0.000028004 0.000004822 -0.000002759 0.000013590 0.000005140 0.000000243 0.000009144 0.000003824 0.000003748 0.000009526 0.000014283 -0.000003288 0.000002366 0.000013345 0.000003422 0.000001162 -0.000005347 -0.000002192 -0.000003828 0.000001955 0.000000547 -0.000003787 -0.000010208 -0.000006422 -0.000017360 -0.000000120 -0.000000359 -0.000001199 0.000007527 -0.000001711 -0.000004249 -0.000006205 -0.000013902 0.000000298 -0.000004487 0.000010530 -0.000014766 0.000002870 0.000021476 -0.000031291 -0.000000518 -0.000000148 0.000006826 -0.000005120 0.000001167 -0.000001649 -0.000005490 -0.000004772 0.000003998 -0.000001748 -0.000008128 0.000001517 0.000006421 -0.000000312 -0.000005244 -0.000014094 0.000018804 -0.000006302 -0.000005072 -0.000002616 -0.000001518 -0.000000911 -0.000002583 -0.000001499 -0.000000068 0.000003199 -0.000003445 238.1353999999999 AuxInfo=1/0/N:18,16,8,10,9,12,15,17,11,14,13,6,5,7,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s9;s5s10;s1s2s11;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s15;s15;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000084624 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:18,16,8,10,9,12,15,17,11,14,13,6,5,7,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s9;s5s10;s1s2s11;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s15;s15;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23675.inp" -scrdir="/scratch/" chk=000084624-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 000084624 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 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000074 0.084482 0.027757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.365634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.2797027368 222 516 222 70 70 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,16,8,10,9,12,15,17,11,14,13,6,5,7,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s9;s5s10;s1s2s11;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s15;s15;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330763 0.000000 7.631874 7.830897 0.000000 3.951841 4.446726 4.615152 0.000000 5.515821 5.494512 2.347175 2.958801 0.000000 3.717762 2.868929 8.363024 6.275498 6.181799 0.000000 5.963777 6.692638 3.404224 2.318224 3.110204 8.153126 0.000000 3.614036 3.487527 5.237456 3.993828 3.139458 3.151556 5.369081 0.000000 2.998776 3.458161 6.463646 4.754514 4.485872 2.504918 6.224783 1.544459 0.000000 4.812076 4.984171 4.114658 4.282058 2.508000 4.521145 4.965961 1.546427 2.566765 0.000000 2.429413 2.490497 7.727899 5.270102 5.563918 1.470473 7.119561 2.603605 1.559285 3.974285 0.000000 5.766233 5.625607 2.907876 4.147861 1.473777 5.600592 4.454639 2.586505 3.953860 1.545825 5.188984 0.000000 1.392832 1.253273 7.628840 4.354719 5.359275 2.510015 6.468836 3.007463 2.529066 4.460537 1.547333 5.386926 0.000000 6.554962 6.713565 1.270343 3.385578 1.376980 7.538346 2.523257 4.462390 5.717283 3.633290 6.846017 2.502897 6.572856 0.000000 6.601269 6.864949 2.465766 2.831970 2.450973 8.216313 1.476431 5.312498 6.462311 4.795151 7.398008 3.857497 6.817472 1.550411 0.000000 1.490474 2.751673 7.779599 3.476325 5.735591 4.950794 5.575792 4.558601 4.305043 5.663984 3.809109 6.325805 2.444643 6.600649 6.301752 0.000000 4.705497 5.594176 4.372097 1.279511 3.318509 7.250325 1.378188 4.776085 5.431698 4.736745 6.128402 4.573466 5.332530 3.296224 2.497212 4.223557 0.000000 4.696090 6.110972 5.580877 2.454195 4.668378 7.766927 2.467947 5.595861 5.876579 5.627864 6.473855 5.767041 5.661258 4.640705 3.860100 4.115309 1.522324 0.000000 3.103391 2.950120 5.059767 2.993663 2.779475 3.578088 4.640636 1.109061 2.172062 2.188576 2.852748 2.781773 2.643017 4.076251 4.643903 3.749484 3.920176 4.806771 0.000000 4.241257 3.488813 5.691202 4.699665 3.597120 2.820427 6.145963 1.108765 2.189625 2.174558 2.824513 2.861403 3.307112 4.963880 5.879760 5.163658 5.611056 6.546271 1.779541 0.000000 2.719957 3.897733 6.356897 4.439477 4.531011 3.435004 5.755123 2.176135 1.106864 2.818622 2.181850 4.215153 2.802999 5.607317 6.223940 3.977839 4.909759 5.124842 2.497712 3.097678 0.000000 3.987137 4.363216 6.875820 5.757444 5.091074 2.653455 7.040408 2.187202 1.105977 2.795671 2.152018 4.274995 3.465774 6.295937 7.213888 5.359366 6.359743 6.792945 3.093294 2.559566 1.792355 0.000000 4.697737 5.368140 4.025785 4.083225 2.713000 5.072911 4.505069 2.188040 2.748999 1.108431 4.243999 2.173801 4.666672 3.577410 4.613948 5.512376 4.273744 4.958361 2.594490 3.093159 2.547756 3.028441 0.000000 5.536818 5.639597 4.708481 5.389324 3.437625 4.596461 5.982230 2.177960 2.851963 1.108467 4.274131 2.167718 5.072770 4.463669 5.756458 6.545036 5.814596 6.646431 3.095887 2.475692 3.249512 2.633394 1.779860 0.000000 2.584386 3.233880 8.512014 5.947743 6.434696 2.102821 7.737915 3.519020 2.162098 4.726386 1.105437 6.062477 2.158657 7.658539 8.171178 4.044219 6.685641 6.800443 3.791438 3.849187 2.410366 2.486416 4.812290 4.941728 0.000000 6.717382 6.712323 2.418148 4.914333 2.077141 6.519626 4.734740 3.539480 4.762400 2.200373 6.111819 1.103925 6.411988 2.535507 4.063193 7.288232 5.111538 6.262084 3.831487 3.819693 4.933751 4.921533 2.558249 2.463100 6.916413 0.000000 6.120323 5.545035 3.563739 4.683003 2.120916 5.431290 5.230721 2.786761 4.262074 2.183395 5.299537 1.109463 5.505762 3.171044 4.447752 6.681914 5.307858 6.586669 3.021149 2.614724 4.764258 4.534547 3.091597 2.550634 6.271286 1.786368 0.000000 4.715013 4.657370 3.232467 2.080890 1.030431 5.732184 2.918822 2.893490 4.173375 2.778811 5.038131 2.178674 4.597703 2.060663 2.516531 4.800348 2.745955 4.116937 2.198983 3.400163 4.198222 4.960002 2.962777 3.832566 5.919786 3.011119 2.640257 0.000000 4.072518 3.156631 9.361810 7.020494 7.150848 1.025742 8.997496 4.152652 3.394372 5.538694 2.097136 6.616962 2.910614 8.504369 9.110986 5.252149 8.017908 8.442707 4.488354 3.818872 4.206735 3.500090 6.049329 5.599315 2.333463 7.544272 6.422498 6.644198 0.000000 4.011547 2.611023 7.997132 6.013734 5.776342 1.027169 7.918548 2.990023 2.872566 4.394084 2.088419 5.229000 2.664820 7.150165 7.823894 5.045429 7.083511 7.775529 3.307544 2.378405 3.875927 3.153696 5.107033 4.541976 2.971297 6.196991 4.894020 5.317057 1.682032 0.000000 6.397782 6.367769 3.246702 2.573162 2.647937 7.977194 2.097763 5.291299 6.505098 5.053469 7.248758 4.094065 6.510513 2.190797 1.104729 5.965456 2.655773 4.113573 4.488804 5.728352 6.381344 7.336572 5.050316 6.057560 8.087921 4.511727 4.459358 2.404977 8.822202 7.489696 0.000000 7.678221 7.946925 2.561783 3.858438 3.343279 9.287305 2.107982 6.340021 7.506505 5.695342 8.485019 4.640431 7.917662 2.154738 1.100735 7.328993 3.358724 4.550914 5.720054 6.876870 7.250414 8.213178 5.489343 6.584414 9.252400 4.639922 5.199367 3.565946 10.192461 8.877210 1.801641 0.000000 6.631561 7.572050 3.670020 3.225531 3.875017 8.936587 1.020776 6.117215 6.867194 5.569686 7.836821 5.110723 7.251497 3.092522 2.156792 6.256010 2.080404 2.607410 5.472432 6.956773 6.288009 7.623231 4.962396 6.519763 8.372048 5.222029 5.974492 3.830829 9.784496 8.769250 2.957882 2.362504 0.000000 2.065049 3.792104 8.241587 3.938440 6.366214 5.748526 5.765814 5.316187 4.900532 6.280589 4.492095 7.005056 3.309585 7.101824 6.703769 1.100080 4.390853 3.887936 4.566293 6.037731 4.358130 5.901024 5.952515 7.152174 4.504060 7.892307 7.482739 5.476776 6.005876 5.969239 6.477800 7.677770 6.299131 0.000000 2.138353 2.546068 8.558984 4.197025 6.432378 5.046585 6.397428 5.155142 4.930770 6.404258 4.140952 7.006392 2.649789 7.344528 7.006641 1.102458 5.068343 5.047938 4.344309 5.571533 4.787865 5.959057 6.390079 7.253682 4.391008 8.024904 7.218667 5.454267 5.181035 5.063603 6.526832 8.024824 7.134269 1.817827 0.000000 2.122181 2.945726 6.863987 2.426098 4.870305 5.261453 4.594087 4.247781 4.357314 5.204695 4.163382 5.637173 2.824625 5.651036 5.256769 1.103780 3.268357 3.416917 3.277722 4.876247 4.051338 5.457924 5.068553 6.187337 4.615127 6.585154 6.009961 3.897973 5.722120 5.188974 4.878011 6.274675 5.340183 1.820075 1.810525 0.000000 5.684206 7.178685 5.631312 3.370617 5.165245 8.690493 2.586303 6.371620 6.649298 6.182668 7.377093 6.256611 6.674004 4.881455 4.062692 5.171712 2.206380 1.103264 5.673467 7.356994 5.830581 7.482331 5.400807 7.147102 7.657038 6.582495 7.160586 4.792335 9.394988 8.727682 4.529571 4.534696 2.276434 4.847802 6.117982 4.515880 0.000000 4.799667 6.146903 6.449465 2.788475 5.423154 8.117778 3.167480 6.230971 6.471062 6.462904 6.840261 6.585693 5.824557 5.433511 4.468269 3.902204 2.153328 1.104136 5.338108 7.115351 5.763475 7.456164 5.882631 7.509285 7.141886 7.166331 7.309328 4.739609 8.703235 8.104217 4.501063 5.119681 3.364569 3.572863 4.692111 3.246630 1.792438 0.000000 3.946463 5.656562 5.926644 2.746799 4.794005 7.080999 3.218646 5.110642 5.135203 5.235389 5.712266 5.667575 5.018929 5.004683 4.525073 3.601240 2.154449 1.103383 4.430658 6.124776 4.280291 6.019531 4.497121 6.189909 5.918046 6.207954 6.512822 4.235537 7.725367 7.214563 4.798215 5.322487 3.393560 3.280452 4.638543 3.129144 1.796144 1.778891 0.000000 C11H21N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,16,8,10,9,12,15,17,11,14,13,6,5,7,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s6s9;s5s10;s1s2s11;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s10;s11;s12;s12;s5;s6;s6;s15;s15;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5239546 0.2406575 0.1820256 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= 11325 NPrTT= 57057 LenC2= 10150 LenP2D= 32003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.28D-03 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= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -895.365097923233 -895.114826253108 0.250271670125 -895.651007246794 -0.536180993687 -895.687083222167 -0.036075975373 -895.823815458500 -0.136732236333 -895.835813964279 -0.011998505779 -895.837574225851 -0.001760261572 -895.837820933731 -0.000246707880 -895.837839039753 -0.000018106022 -895.837829315028 0.000009724724 -895.837825276220 0.000004038809 -895.837829869036 -0.000004592816 -895.837829947793 -0.000000078757 -895.837829965477 -0.000000017684 -895.837829968507 -0.000000003030 -895.837829968713 -0.000000000206 -895.837829968768 -0.000000000055 -895.837829968753 0.000000000015 -895.837829969 18 8.916100025798e+02 -4.900861593218e+03 1.710134057933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 4160749568 MDV= 3854211728 LenX= 3854211728 LenY= 3854162003 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923949. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.19D+02 7.00D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.14D+02 2.67D+00. 117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.69D-01 4.39D-02. 117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 6.83D-05 6.91D-04. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.12D-09 6.75D-06. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.14D-13 6.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 536 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.317 -0.034 159.895 4.601 5.024 121.186 285.531 -9.139 240.368 31.261 10.834 231.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2111.500S 2017-06-14T17:08:23.000+02:00 -18.80203 -18.75573 -18.75472 -18.72812 -14.05383 -14.01555 -13.97316 -10.02460 -10.01748 -9.99535 -9.95208 -9.94263 -9.93857 -9.92511 -9.92193 -9.89547 -9.89335 -9.89141 -1.00117 -0.96645 -0.93842 -0.92395 -0.86466 -0.83591 -0.80842 -0.72348 -0.70873 -0.68283 -0.66173 -0.64463 -0.60973 -0.56494 -0.55288 -0.53315 -0.51596 -0.49211 -0.48631 -0.46105 -0.45847 -0.44217 -0.44029 -0.42559 -0.41750 -0.41094 -0.40593 -0.39803 -0.38566 -0.38106 -0.37525 -0.37318 -0.36846 -0.36072 -0.35744 -0.34877 -0.34095 -0.33077 -0.32576 -0.32070 -0.31394 -0.30000 -0.28997 -0.28427 -0.28124 -0.25156 -0.24864 -0.22766 -0.22292 -0.20891 -0.19598 -0.18295 -0.04705 -0.04000 -0.02460 0.03575 0.04368 0.06126 0.07859 0.08104 0.09190 0.10531 0.10820 0.11202 0.11606 0.12149 0.12839 0.12962 0.13881 0.14352 0.14809 0.15215 0.15622 0.15893 0.16027 0.16943 0.17303 0.17544 0.18359 0.18851 0.19397 0.19899 0.20385 0.20680 0.21238 0.21847 0.22041 0.23198 0.23329 0.24309 0.24739 0.26423 0.27201 0.27564 0.28679 0.28872 0.29213 0.30285 0.30629 0.31150 0.31769 0.33576 0.33998 0.35884 0.36216 0.37257 0.38139 0.38224 0.39842 0.40309 0.40933 0.41048 0.42332 0.43031 0.44605 0.46086 0.46351 0.47117 0.47876 0.49107 0.49674 0.50347 0.51506 0.52143 0.53876 0.55957 0.57514 0.59258 0.60063 0.60695 0.63852 0.64383 0.66684 0.69010 0.69218 0.73786 0.74771 0.75918 0.77089 0.77999 0.79728 0.80356 0.80816 0.82708 0.84960 0.85497 0.86576 0.87132 0.89236 0.90337 0.93037 0.94147 0.95704 0.96233 0.97743 0.98241 0.99115 1.00068 1.00522 1.02396 1.04993 1.07073 1.07659 1.09365 1.09820 1.10829 1.11093 1.12459 1.13400 1.15514 1.16921 1.18546 1.20020 1.25154 1.26509 1.30476 1.33689 1.36392 1.41530 1.44013 1.46177 1.47310 1.65736 1.69726 1.71932 1.72868 22.35961 22.41799 22.42930 22.52752 22.52923 22.58330 22.59131 22.59303 22.62679 22.66890 22.68651 31.44644 31.48401 31.49277 41.51691 41.53808 41.55280 41.55451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N 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 H -0.268950 -0.246480 -0.279017 -0.323728 -0.354811 -0.555891 -0.344783 -0.390776 -0.350507 -0.367156 -0.254155 -0.382184 0.204449 0.238220 -0.519731 -0.530098 0.302313 -0.763395 0.215907 0.202377 0.209266 0.222243 0.202102 0.202054 0.251183 0.254729 0.213079 0.357349 0.274074 0.279005 0.257373 0.252119 0.316340 0.214979 0.241935 0.289493 0.218192 0.254005 0.258877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N C C C C C C C C C C C -0.268950 -0.246480 -0.279017 -0.323728 0.002538 -0.002813 -0.028442 0.027507 0.081002 0.037000 -0.002972 0.085624 0.204449 0.238220 -0.010239 0.216309 0.302313 -0.032321 0.00000 2.26761289e-01 1.72411964e+00 8.27131941e-01 1.75317131e+02 -3.42411404e-02 1.59894654e+02 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