Gaussian 09 GINC-KIMIK2064 CBGUSER 000132821 EM64L-G09RevD.01 9-Jul-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 246.16069999999985 0 1 AuxInfo=1/0/N:12,13,9,14,19,16,8,10,11,17,18,15,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34OONN2N2N2NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s1s8;s8;s10s12;s2s11;s3s5;s3s4;s4s15;s6s7s17;s5s6;s8;s10;s9;s9;s11;s12;s13;s14;s14;s16;s1;s2;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29270.inp" -scrdir="/scratch/" chk=000132821.chk nprocshared=4 mem=3GB #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 000132821 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 19 11 30 14 31 10 15 16 16 17 15 19 18 19 18 33 34 9 11 12 20 10 22 23 13 21 14 24 13 25 26 27 28 17 29 18 32 1.4265 0.9726 1.4235 0.9724 1.4637 1.3663 1.3702 1.3167 1.3723 1.3415 1.3509 1.3548 1.355 1.4055 1.011 1.011 1.5383 1.5219 1.4979 1.098 1.5392 1.097 1.0963 1.4976 1.0973 1.5232 1.0965 1.3363 1.081 1.081 1.0937 1.0947 1.3858 1.0815 1.3913 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 10 10 15 16 15 18 18 18 33 9 9 9 11 11 12 8 8 8 10 10 22 3 3 3 9 9 13 1 1 1 8 8 14 8 8 13 10 10 12 2 2 2 11 11 27 3 3 5 3 3 4 4 4 15 6 6 7 5 5 6 1 2 3 3 3 4 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 31 15 16 16 17 19 19 33 34 34 11 12 20 12 20 20 10 22 23 22 23 23 9 13 21 13 21 21 8 14 24 14 24 24 13 25 25 12 26 26 11 27 28 27 28 28 5 17 17 4 29 29 15 18 18 7 17 17 6 32 32 108.0336 107.5201 126.8888 126.0684 107.0427 104.8529 110.457 117.5074 119.2306 120.3554 120.414 112.2304 102.9536 110.6563 112.8751 110.2468 107.5953 105.8861 110.6498 111.5219 110.4718 112.3668 106.0252 113.5981 113.7904 107.011 103.2264 110.2118 108.9476 108.8456 108.3105 106.3732 111.4465 111.4716 110.2036 112.1766 124.2501 123.4963 111.7199 124.2053 124.0358 108.9238 108.115 107.1106 112.5081 111.3103 108.6816 127.5593 105.2063 127.2344 112.1741 122.4249 125.401 110.724 132.3984 116.8776 120.1994 119.0925 120.708 128.831 115.6441 115.5249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 30 30 30 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 33 33 34 34 11 11 11 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 11 11 20 20 8 8 8 22 22 22 23 23 23 3 3 9 9 21 21 1 1 1 8 8 8 24 24 24 8 8 25 25 3 3 5 5 4 4 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 8 14 24 11 27 28 9 13 21 9 13 21 5 17 5 17 4 29 4 29 3 29 15 18 3 17 6 32 7 17 5 32 6 17 6 17 10 22 23 10 22 23 10 22 23 1 14 24 1 14 24 1 14 24 13 25 13 25 13 25 3 13 21 3 13 21 3 13 21 12 26 12 26 12 26 2 27 28 2 27 28 2 27 28 10 26 10 26 4 18 4 18 6 7 6 7 -60.0343 61.291 179.7402 61.5203 -61.0238 -177.9812 58.2175 -59.5219 -179.9174 -121.8061 120.4545 0.059 0.0334 -179.9736 -179.9466 0.0463 179.9733 0.0177 -0.0465 179.9979 0.025 179.979 0.0057 179.9788 179.9941 0.0027 0.0025 179.9935 179.9357 -0.024 0.0085 -179.9826 0.0445 -179.9965 179.9836 -0.0574 140.8751 -99.3987 18.3596 19.2127 138.9389 -103.3029 -95.5091 24.2171 141.9754 -173.5546 67.0563 -56.5329 -57.7521 -177.1412 59.2695 62.6009 -56.7882 179.6226 -12.6151 170.4853 -133.8397 49.2608 104.3008 -72.5988 -142.7583 -19.0563 97.1733 97.3988 -138.8992 -22.6696 -20.7824 102.9196 -140.8508 135.5535 -46.6411 11.9784 -170.2162 -105.1462 72.6592 61.5284 -178.6131 -56.3498 -178.7652 -58.9067 63.3566 -54.459 65.3994 -172.3372 0.4167 -177.3931 177.3435 -0.4662 -0.0331 179.9891 179.9598 -0.0179 -179.9437 0.0969 0.0281 -179.9314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9268 LenP2D= 30400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.28D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00345 0.00493 0.00614 0.00770 0.01109 0.01155 0.01386 0.01593 0.01619 0.01621 0.01927 0.02030 0.02187 0.02220 0.02254 0.02294 0.02364 0.02383 0.03615 0.03805 0.04256 0.04406 0.04564 0.04716 0.05009 0.05145 0.05249 0.05548 0.05686 0.06312 0.06422 0.06863 0.07406 0.07634 0.08639 0.11707 0.13051 0.13805 0.14915 0.15440 0.15977 0.15999 0.16003 0.16026 0.16032 0.16236 0.16863 0.18017 0.19908 0.20492 0.20873 0.22714 0.23555 0.23763 0.24683 0.25014 0.25060 0.25449 0.27276 0.27824 0.30260 0.30372 0.30708 0.30990 0.32847 0.33974 0.33996 0.34113 0.34249 0.34318 0.34517 0.34650 0.35460 0.35821 0.35878 0.35961 0.37623 0.40571 0.41172 0.43443 0.44926 0.45621 0.45808 0.45841 0.47259 0.49827 0.50381 0.51805 0.52790 0.53232 0.54381 0.55201 0.55579 0.56824 0.60885 RFO step: Lambda=-2.19528235D-07. 1 2 0.00138778 0.00000080 0.00000138 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.78441 1.88066 2.80008 1.87374 2.81711 2.65194 2.65350 2.54255 2.65693 2.58923 2.58317 2.59812 2.58563 2.58619 1.92331 1.92340 2.96026 2.91919 2.87304 2.09714 2.96181 2.08391 2.08310 2.87984 2.09409 2.90811 2.10157 2.55982 2.06537 2.06792 2.09358 2.08477 2.69245 2.05726 2.69400 2.06853 1.85483 1.89874 2.24338 2.18542 1.85166 1.80788 1.95293 2.06130 2.07802 2.09061 2.11452 1.98979 1.81409 1.93896 1.94053 1.86512 1.91580 1.86481 1.94835 1.93455 1.92871 1.90746 1.88016 1.98505 1.97049 1.82161 1.81911 1.93688 1.93385 1.86129 1.89427 1.92460 1.97956 1.89300 1.91057 1.97020 2.10966 2.20305 1.95460 2.12299 2.20557 1.90977 1.93557 1.81840 1.95409 1.92609 1.91533 2.25959 1.83321 2.19028 1.98652 2.11974 2.17692 1.94551 2.29560 2.04208 2.07742 2.07573 2.13003 2.24396 2.02587 2.01334 -2.84627 -0.70768 1.38503 1.27299 -0.89112 -2.95059 0.87016 -1.19811 2.98351 -2.36205 1.85287 -0.24870 -0.08939 3.06774 3.12923 0.00317 -3.07194 0.07138 -0.00409 3.13923 0.00304 -3.14034 -0.00086 3.14102 -3.13673 -0.01357 0.00446 -3.13320 3.13538 -0.00579 0.00495 -3.14054 0.00381 -3.13823 3.13817 -0.00387 2.16375 -2.00898 0.08706 0.04829 2.15875 -2.02839 -2.01093 0.09953 2.19557 -3.06453 1.13457 -0.99190 -1.02089 -3.10498 1.05175 1.06945 -1.01464 -3.14110 -0.01934 3.09842 -2.16743 0.95033 2.05581 -1.10961 -2.21165 -0.05845 2.02394 1.94862 -2.18137 -0.09898 -0.11747 2.03573 -2.16506 2.21195 -0.93499 0.04931 -3.09763 -2.03514 1.10111 0.96900 3.12220 -1.02205 3.03412 -1.09587 1.04306 -1.13243 1.02076 -3.12349 -0.01944 3.12780 -3.13568 0.01156 -0.00152 3.13984 -3.12838 0.01298 3.13907 -0.00207 -0.00222 3.13982 -0.00001 -0.00015 0.00007 -0.00006 0.00001 0.00006 0.00003 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00005 0.00006 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00007 0.00000 0.00010 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 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0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00020 -0.00003 0.00000 0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00006 -0.00004 0.00004 0.00001 -0.00005 0.00005 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00006 0.00001 0.00035 0.00011 0.00006 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00014 -0.00002 -0.00009 -0.00005 -0.00011 0.00014 0.00002 -0.00015 0.00014 -0.00014 0.00007 0.00006 0.00004 0.00006 -0.00009 -0.00003 -0.00002 0.00004 0.00006 0.00021 -0.00023 -0.00004 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00004 -0.00004 0.00000 0.00016 -0.00018 0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00006 -0.00001 0.00127 0.00153 0.00138 0.00035 0.00031 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-0.00037 0.00008 -0.00037 2.78427 1.88044 2.80037 1.87364 2.81712 2.65208 2.65358 2.54266 2.65693 2.58921 2.58315 2.59810 2.58568 2.58610 1.92332 1.92342 2.96044 2.91931 2.87299 2.09720 2.96193 2.08388 2.08308 2.87983 2.09412 2.90803 2.10151 2.55984 2.06540 2.06794 2.09352 2.08484 2.69241 2.05727 2.69420 2.06854 1.85528 1.89855 2.24339 2.18554 1.85157 1.80784 1.95299 2.06131 2.07809 2.09059 2.11448 1.98992 1.81407 1.93889 1.94055 1.86496 1.91591 1.86473 1.94834 1.93455 1.92883 1.90721 1.88038 1.98515 1.97072 1.82145 1.81916 1.93681 1.93370 1.86119 1.89465 1.92420 1.97978 1.89308 1.91037 1.97028 2.10960 2.20302 1.95456 2.12290 2.20572 1.90984 1.93561 1.81823 1.95389 1.92623 1.91546 2.25953 1.83324 2.19031 1.98657 2.11969 2.17693 1.94556 2.29561 2.04201 2.07744 2.07575 2.13000 2.24393 2.02592 2.01334 -2.84871 -0.70970 1.38276 1.27514 -0.88878 -2.94832 0.87180 -1.19676 2.98502 -2.35974 1.85488 -0.24653 -0.08947 3.06826 3.12858 0.00312 -3.07198 0.07069 -0.00358 3.13909 0.00232 -3.14039 -0.00018 -3.14149 -3.13651 -0.01406 0.00510 -3.13413 3.13584 -0.00575 0.00451 -3.13943 0.00352 -3.13807 3.13770 -0.00389 2.16413 -2.00852 0.08780 0.04858 2.15912 -2.02775 -2.01072 0.09981 2.19613 -3.06446 1.13411 -0.99230 -1.02073 -3.10535 1.05142 1.06965 -1.01496 -3.14138 -0.01937 3.09830 -2.16762 0.95005 2.05574 -1.10978 -2.21246 -0.05889 2.02332 1.94781 -2.18180 -0.09960 -0.11847 2.03511 -2.16587 2.21268 -0.93455 0.04976 -3.09747 -2.03456 1.10139 0.96936 3.12252 -1.02161 3.03474 -1.09529 1.04377 -1.13170 1.02146 -3.12267 -0.01971 3.12784 -3.13585 0.01170 -0.00191 3.13944 -3.12820 0.01315 3.13915 -0.00244 -0.00214 3.13945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000022 0.006053 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.203052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 19 11 30 14 31 10 15 16 16 17 15 19 18 19 18 33 34 9 11 12 20 10 22 23 13 21 14 24 13 25 26 27 28 17 29 18 32 1.4734 0.9952 1.4817 0.9915 1.4908 1.4033 1.4042 1.3455 1.406 1.3702 1.367 1.3749 1.3683 1.3686 1.0178 1.0178 1.5665 1.5448 1.5203 1.1098 1.5673 1.1028 1.1023 1.5239 1.1081 1.5389 1.1121 1.3546 1.0929 1.0943 1.1079 1.1032 1.4248 1.0887 1.4256 1.0946 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 11 14 10 10 15 16 15 18 18 18 33 9 9 9 11 11 12 8 8 8 10 10 22 3 3 3 9 9 13 1 1 1 8 8 14 8 8 13 10 10 12 2 2 2 11 11 27 3 3 5 3 3 4 4 4 15 6 6 7 5 5 6 1 2 3 3 3 4 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 31 15 16 16 17 19 19 33 34 34 11 12 20 12 20 20 10 22 23 22 23 23 9 13 21 13 21 21 8 14 24 14 24 24 13 25 25 12 26 26 11 27 28 27 28 28 5 17 17 4 29 29 15 18 18 7 17 17 6 32 32 106.274 108.7901 128.5362 125.2154 106.092 103.5838 111.8947 118.1041 119.062 119.7833 121.1533 114.0063 103.9396 111.0944 111.1841 106.8635 109.767 106.846 111.6324 110.8413 110.5072 109.2892 107.7253 113.7352 112.9009 104.3706 104.2275 110.9751 110.8015 106.6439 108.5339 110.2715 113.4206 108.4609 109.4678 112.8841 120.8744 126.2255 111.9906 121.6385 126.3701 109.4217 110.9001 104.1866 111.9609 110.3566 109.7406 129.465 105.0349 125.4937 113.8194 121.4519 124.7286 111.4694 131.5283 117.0023 119.0275 118.9306 122.0419 128.5697 116.0739 115.3561 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 30 30 30 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 19 19 15 15 19 19 18 18 33 33 34 34 11 11 11 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 11 11 20 20 8 8 8 22 22 22 23 23 23 3 3 9 9 21 21 1 1 1 8 8 8 24 24 24 8 8 25 25 3 3 5 5 4 4 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 8 14 24 11 27 28 9 13 21 9 13 21 5 17 5 17 4 29 4 29 3 29 15 18 3 17 6 32 7 17 5 32 6 17 6 17 10 22 23 10 22 23 10 22 23 1 14 24 1 14 24 1 14 24 13 25 13 25 13 25 3 13 21 3 13 21 3 13 21 12 26 12 26 12 26 2 27 28 2 27 28 2 27 28 10 26 10 26 4 18 4 18 6 7 6 -163.0795 -40.5471 79.3564 72.9367 -51.0572 -169.0562 49.8564 -68.6464 170.9424 -135.3354 106.1618 -14.2494 -5.1214 175.7687 179.2915 0.1816 -176.0094 4.0896 -0.2342 179.8649 0.1743 -179.9285 -0.0491 -180.0328 -179.7215 -0.7774 0.2557 -179.5193 179.6438 -0.3315 0.2837 -179.94 0.2185 -179.8071 179.8039 -0.2217 123.9735 -115.106 4.9884 2.7666 123.6872 -116.2184 -115.2179 5.7026 125.797 -175.5848 65.0058 -56.8316 -58.4926 -177.902 60.2606 61.275 -58.1344 -179.9718 -1.1084 177.5264 -124.1848 54.45 117.7892 -63.5761 -126.7183 -3.349 115.9633 111.6475 -124.9832 -5.6709 -6.7307 116.6386 -124.049 126.7351 -53.5712 2.8254 -177.481 -116.6047 63.089 55.5198 178.8889 -58.5593 173.8423 -62.7886 59.7632 -64.8837 58.4854 -178.9628 -1.114 179.2099 -179.6614 0.6625 -0.0869 179.8994 -179.2428 0.7435 179.8556 -0.1188 -0.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.16069999999985 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4.439702 2.709370 2.352601 0.000000 2.630208 4.089693 4.550534 6.849417 4.855703 7.316045 8.814512 1.109756 2.221899 3.240785 2.147671 2.164308 3.119546 2.771442 5.123942 5.782224 6.499427 7.494060 6.116871 0.000000 5.584031 6.749398 2.066478 3.910864 4.217355 6.151063 6.678636 3.243972 2.219889 1.108142 4.590628 3.113743 2.179414 5.384587 3.413899 2.591222 4.261541 5.636037 5.508286 3.688774 0.000000 4.505849 4.986348 3.238885 5.304775 4.240490 6.457655 7.526522 2.223437 1.102759 2.209880 3.322272 3.221539 3.227846 3.528157 4.043308 4.223070 5.196555 6.329475 5.521356 2.374678 2.352545 0.000000 4.049504 4.141855 2.556012 4.539506 2.603721 4.820880 6.186058 2.213092 1.102328 2.193872 2.617158 3.160244 3.156033 2.920854 2.742053 3.795645 4.006973 4.908515 3.808901 2.990281 2.962923 1.780841 0.000000 2.131498 2.753024 4.036702 5.970518 2.672075 4.911007 6.902375 2.170502 2.816228 3.624178 1.112103 2.761027 3.481743 2.178478 3.676622 5.428936 5.042005 5.537378 3.560947 3.066697 4.661469 3.737725 2.523851 0.000000 2.653130 5.211352 4.491993 6.591503 4.585619 6.850000 8.335796 2.282842 3.476467 3.446242 2.889646 1.092947 2.186164 4.342846 4.880666 5.670819 6.166773 7.056315 5.719533 2.670805 4.118428 4.222799 4.146650 3.163432 0.000000 4.945495 6.922594 2.899383 4.555586 4.104739 5.965659 6.757252 3.455293 3.488603 2.295528 4.494769 2.188710 1.094295 5.852678 3.651662 3.606789 4.552156 5.676694 5.251698 4.122162 2.697230 4.230819 4.143339 4.342444 2.649426 0.000000 3.426628 2.143399 4.885461 6.763530 4.035254 6.055511 7.851560 2.885086 2.902271 4.376292 2.206992 4.291158 4.925668 1.107874 4.758305 6.143100 6.006419 6.564270 4.858189 3.193956 5.099974 3.127227 2.365591 2.535582 4.933286 5.983899 0.000000 2.689068 2.052773 5.951464 8.071770 5.332039 7.549699 9.400456 2.835005 3.572004 5.049846 2.183227 4.225306 5.224494 1.103214 6.045736 7.263982 7.404254 8.067580 6.261186 2.573952 5.673497 3.644557 3.564564 3.097924 4.577067 6.279160 1.808344 0.000000 7.535241 8.438071 2.179941 2.159708 4.588289 5.597680 5.244993 5.357554 4.143834 2.847603 6.438343 5.055503 3.808666 7.211371 3.280290 1.088657 3.222562 4.606682 5.511293 6.004203 2.422120 4.369449 4.374093 6.157799 5.992963 3.781970 6.728516 7.708299 0.000000 0.995204 2.259542 6.335979 8.399132 5.131600 7.214971 9.323266 3.259714 4.572704 5.565519 1.995826 3.836743 5.064219 2.438756 6.140143 7.737728 7.514721 7.968774 5.849481 3.431373 6.449707 5.189783 4.589346 2.490447 3.611305 5.869475 3.493459 2.701731 8.335809 0.000000 3.271476 0.991541 6.204722 7.897059 4.447240 6.043050 8.243239 4.189110 4.703085 5.911072 2.745396 5.206907 6.035682 2.031050 5.632233 7.527639 6.820189 6.972866 4.773647 4.640125 6.852065 5.255644 4.098701 2.620827 5.478518 6.950367 2.356889 2.878834 8.302918 2.743635 0.000000 5.400721 5.015622 4.565042 5.189985 2.093346 2.086407 4.448832 5.287655 5.089618 5.269874 4.541935 5.468864 5.448843 5.025662 3.263104 5.482873 3.803565 3.319962 1.094619 6.330057 6.302575 6.034120 4.277057 3.455996 5.924483 5.897597 4.799231 6.122059 6.539750 5.455429 4.196948 0.000000 9.445987 9.282206 5.591350 4.100591 4.798848 2.549301 1.017771 8.470872 7.601283 7.025402 8.383331 8.344100 7.577820 8.924079 4.494690 5.332996 3.355959 2.064458 3.908951 9.535869 7.616110 8.335827 6.893283 7.395750 9.011342 7.581044 8.363518 9.942057 6.258716 9.746752 8.520581 4.563631 0.000000 9.510658 9.621574 4.778930 2.790425 4.844645 3.287468 1.017821 8.138998 7.087821 6.267701 8.375935 7.930642 6.948703 8.996182 4.054671 4.129414 2.650476 2.071884 4.420503 9.146831 6.638968 7.708973 6.545940 7.511997 8.694213 6.863856 8.389014 9.918296 4.892590 9.969055 8.992148 5.345920 1.773030 0.000000 0.6485053 0.2334745 0.1891064 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9338 LenP2D= 30587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.47D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -889.002344326141 -889.036633395000 -0.034289068859 -889.257703938690 -0.221070543690 -889.264952715565 -0.007248776876 -889.295800622213 -0.030847906648 -889.299191987831 -0.003391365618 -889.299477184552 -0.000285196722 -889.299507699020 -0.000030514468 -889.299510643187 -0.000002944167 -889.299589923658 -0.000079280471 -889.299590099368 -0.000000175710 -889.299590221220 -0.000000121852 -889.299590353571 -0.000000132351 -889.299590360879 -0.000000007309 -889.299590361499 -0.000000000620 -889.299590361599 -0.000000000099 -889.299590361614 -0.000000000015 -889.299590362 17 8.866625653517e+02 -4.944480751804e+03 1.734144302663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29969822e-01 1.54611344e+00 7.49561322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 7 7 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 -0.006753655 -0.014148166 -0.029892631 -0.026218563 -0.016197986 0.008808316 -0.028356451 0.017166013 0.000974209 0.039532053 0.010500784 0.013335906 -0.012523440 -0.011910613 -0.005818211 0.008373387 -0.010650934 -0.002389200 -0.029022264 -0.003633804 -0.008184419 0.011312777 -0.008084038 -0.002754747 -0.005173591 0.007849790 0.018810632 0.003933770 -0.001510877 0.000199579 -0.002674663 0.013627189 0.013617277 -0.006597671 0.002152984 -0.009889067 0.006905959 0.003663766 -0.010575196 0.010371823 0.000380820 0.003408873 -0.018394750 -0.000771011 -0.005383098 -0.002544952 0.021273856 0.007851560 0.012233758 0.001201147 0.003052731 0.051551102 -0.009251224 0.008619089 -0.007415155 -0.014588022 -0.007297389 -0.009574212 0.002652818 0.005754200 0.003762501 0.006713362 0.004659281 0.000364743 0.001684290 0.005908105 0.003898396 -0.003481199 -0.005076714 0.004821197 -0.001761501 -0.003455771 -0.007272292 -0.002978893 -0.005133308 0.007968954 0.003787719 -0.004597459 0.009843256 0.007803972 0.007835132 -0.005374982 0.004182659 0.000553491 -0.000585154 0.004431909 0.001542621 -0.014165944 0.009327010 0.002462321 0.008025983 -0.013775119 -0.004488334 -0.002172858 -0.006152095 -0.003010105 0.001848072 -0.005511035 -0.001764992 0.000072865 0.006006429 0.002317318 0.051551102 0.011607120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -889.330430552327 -889.330456737913 -0.000026185586 -889.330456487364 0.000000250549 -889.330457007912 -0.000000520548 -889.330457075657 -0.000000067745 -889.330457093376 -0.000000017718 -889.330457093719 -0.000000000343 -889.330457093790 -0.000000000071 -889.330457093821 -0.000000000030 -889.330457094 9 8.852733729227e+02 -4.930523085785e+03 1.728233394878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85947 0.94266 0.92542 1.13081 1.12798 1.17845 0.36860 0.36113 0.44178 1.13238 0.85948 0.94773 0.91024 1.12140 0.98190 1.32521 0.38011 0.25344 0.53446 1.15925 0.83092 0.83251 0.71727 0.98729 0.97661 1.10807 0.09287 0.06909 0.40527 1.15983 0.83026 0.88747 0.77816 1.10865 0.90654 0.88679 0.23943 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6.22454172e-01 6.94446448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9863 1.5821 1.7651 3.0926 -114.4557 -104.0523 -113.1181 -5.6397 -3.6954 2.0097 -3.9137 6.4897 -2.5761 -5.6397 -3.6954 2.0097 204.8659 8.3825 -13.6012 9.9186 -22.0266 1.3221 6.7023 6.2287 -3.8679 -17.5599 -4819.9963 -1668.3454 -479.4513 -396.3167 -21.2564 100.8442 58.3353 -39.9051 8.8572 -1199.8984 -996.1311 -369.7470 75.4759 28.1938 1.1801 0 -889.3304571 4.362E-9 4.468E-5 -2.9097164,4.8249656,-1.9152491,-4.192981,-2.7474133,1.4941891 C01 [X(C12H15N5O2)] 0.7814848 0.6224542 0.6944464 @ -0.000007438 -0.000172428 0.000034623 -0.000015855 -0.000097806 -0.000035522 -0.000046752 0.000081074 -0.000017055 0.000063286 -0.000006459 -0.000047999 0.000015149 0.000001529 0.000050876 0.000021412 -0.000008554 0.000025467 -0.000049715 -0.000002841 -0.000011561 0.000022748 0.000051828 -0.000061340 -0.000007417 0.000006000 0.000101760 0.000019826 -0.000040736 -0.000035656 -0.000055196 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AuxInfo=1/0/N:12,13,9,14,19,16,8,10,11,17,18,15,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34OONN2N2N2NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s1s8;s8;s10s12;s2s11;s3s5;s3s4;s4s15;s6s7s17;s5s6;s8;s10;s9;s9;s11;s12;s13;s14;s14;s16;s1;s2;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000132821 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.16069999999985 0 1 AuxInfo=1/0/N:12,13,9,14,19,16,8,10,11,17,18,15,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34OONN2N2N2NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s1s8;s8;s10s12;s2s11;s3s5;s3s4;s4s15;s6s7s17;s5s6;s8;s10;s9;s9;s11;s12;s13;s14;s14;s16;s1;s2;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19888.inp" -scrdir="/scratch/" chk=000132821-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132821 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000054 0.014816 0.004377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.6858870782 220 516 220 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 246.16069999999985 AuxInfo=1/0/N:12,13,9,14,19,16,8,10,11,17,18,15,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34OONN2N2N2NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s1s8;s8;s10s12;s2s11;s3s5;s3s4;s4s15;s6s7s17;s5s6;s8;s10;s9;s9;s11;s12;s13;s14;s14;s16;s1;s2;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.818495 0.000000 5.615338 6.404638 0.000000 7.754357 8.281073 2.303898 0.000000 4.723009 4.956316 2.508195 3.654482 0.000000 6.965741 6.794234 4.116575 3.771806 2.464323 0.000000 8.938728 8.930072 4.687648 3.085707 4.239799 2.364147 0.000000 2.420996 3.860082 3.664432 5.951515 3.768705 6.232796 7.768668 0.000000 3.853622 4.558478 2.561203 4.781711 3.263981 5.593079 6.822789 1.566501 0.000000 4.733556 5.882944 1.490750 3.724191 3.206349 5.310019 6.150631 2.516638 1.567323 0.000000 1.473446 2.465813 4.460127 6.587876 3.602784 5.939214 7.832785 1.544768 2.609450 3.691270 0.000000 2.870896 4.989886 3.513634 5.706910 3.873470 6.226930 7.614598 1.520347 2.431633 2.388167 2.528864 0.000000 4.139267 5.957250 2.512540 4.576141 3.582102 5.737878 6.763464 2.397519 2.439873 1.523946 3.527021 1.354597 0.000000 2.445567 1.481738 5.295899 7.321685 4.352803 6.499731 8.425683 2.577665 3.184229 4.605926 1.538908 3.914882 4.814724 0.000000 5.577471 6.036170 1.403348 2.339485 1.370163 2.738387 3.706021 4.091020 3.195031 2.607382 4.406660 4.024135 3.286898 5.190491 0.000000 7.002462 7.759986 1.404174 1.345460 3.589856 4.514195 4.335688 4.982908 3.782670 2.570647 5.858712 4.728508 3.543398 6.640068 2.243543 0.000000 6.979537 7.312803 2.244271 1.405989 2.484812 2.412245 2.444476 5.491059 4.480715 3.708462 5.818683 5.338586 4.429125 6.531970 1.424784 2.162329 0.000000 7.575501 7.623687 3.581591 2.582041 2.871790 1.374867 1.368552 6.435858 5.558636 4.982183 6.465268 6.327961 5.568857 7.091385 2.430387 3.571371 1.425605 0.000000 5.617515 5.487451 3.635117 4.095956 1.366957 1.368256 3.602524 5.036603 4.587314 4.536976 4.608420 5.127706 4.859981 5.201417 2.267768 4.439703 2.709370 2.352600 0.000000 2.630208 4.089693 4.550534 6.849417 4.855704 7.316045 8.814511 1.109756 2.221899 3.240784 2.147670 2.164308 3.119546 2.771441 5.123942 5.782225 6.499427 7.494060 6.116871 0.000000 5.584031 6.749398 2.066477 3.910863 4.217355 6.151063 6.678635 3.243972 2.219890 1.108142 4.590628 3.113743 2.179414 5.384586 3.413898 2.591222 4.261541 5.636037 5.508286 3.688774 0.000000 4.505850 4.986348 3.238885 5.304774 4.240490 6.457654 7.526521 2.223437 1.102759 2.209879 3.322271 3.221539 3.227846 3.528157 4.043307 4.223070 5.196554 6.329474 5.521356 2.374678 2.352545 0.000000 4.049504 4.141855 2.556012 4.539505 2.603721 4.820881 6.186058 2.213092 1.102328 2.193872 2.617158 3.160244 3.156033 2.920854 2.742053 3.795645 4.006973 4.908515 3.808901 2.990281 2.962922 1.780840 0.000000 2.131498 2.753024 4.036701 5.970518 2.672075 4.911007 6.902375 2.170502 2.816228 3.624177 1.112104 2.761027 3.481743 2.178479 3.676622 5.428936 5.042005 5.537377 3.560946 3.066696 4.661469 3.737725 2.523851 0.000000 2.653130 5.211352 4.491992 6.591502 4.585619 6.850000 8.335795 2.282842 3.476466 3.446241 2.889646 1.092946 2.186164 4.342846 4.880666 5.670819 6.166772 7.056314 5.719532 2.670805 4.118428 4.222799 4.146650 3.163432 0.000000 4.945495 6.922594 2.899383 4.555586 4.104740 5.965660 6.757252 3.455294 3.488603 2.295529 4.494769 2.188710 1.094295 5.852678 3.651663 3.606790 4.552157 5.676695 5.251699 4.122162 2.697230 4.230819 4.143339 4.342444 2.649425 0.000000 3.426628 2.143399 4.885461 6.763529 4.035254 6.055512 7.851560 2.885086 2.902272 4.376292 2.206992 4.291158 4.925668 1.107874 4.758306 6.143100 6.006419 6.564270 4.858189 3.193955 5.099974 3.127227 2.365591 2.535582 4.933285 5.983899 0.000000 2.689068 2.052774 5.951464 8.071769 5.332039 7.549699 9.400456 2.835004 3.572004 5.049845 2.183227 4.225306 5.224494 1.103214 6.045736 7.263982 7.404254 8.067580 6.261186 2.573951 5.673497 3.644557 3.564563 3.097924 4.577067 6.279160 1.808344 0.000000 7.535241 8.438071 2.179940 2.159708 4.588290 5.597680 5.244993 5.357554 4.143833 2.847603 6.438342 5.055503 3.808666 7.211371 3.280290 1.088657 3.222563 4.606683 5.511294 6.004203 2.422119 4.369449 4.374093 6.157798 5.992962 3.781970 6.728516 7.708299 0.000000 0.995203 2.259542 6.335978 8.399131 5.131600 7.214971 9.323265 3.259713 4.572704 5.565518 1.995826 3.836742 5.064219 2.438755 6.140143 7.737728 7.514720 7.968774 5.849481 3.431372 6.449707 5.189782 4.589346 2.490447 3.611304 5.869474 3.493459 2.701731 8.335809 0.000000 3.271476 0.991540 6.204722 7.897058 4.447240 6.043051 8.243239 4.189109 4.703085 5.911071 2.745396 5.206907 6.035681 2.031050 5.632233 7.527639 6.820189 6.972866 4.773647 4.640124 6.852065 5.255643 4.098701 2.620827 5.478517 6.950367 2.356889 2.878834 8.302918 2.743635 0.000000 5.400720 5.015622 4.565043 5.189985 2.093346 2.086407 4.448832 5.287655 5.089618 5.269873 4.541935 5.468864 5.448843 5.025662 3.263104 5.482873 3.803566 3.319962 1.094619 6.330057 6.302575 6.034120 4.277058 3.455995 5.924483 5.897598 4.799231 6.122059 6.539750 5.455428 4.196948 0.000000 9.445987 9.282206 5.591351 4.100592 4.798848 2.549302 1.017772 8.470873 7.601283 7.025403 8.383331 8.344100 7.577820 8.924079 4.494691 5.332996 3.355959 2.064458 3.908951 9.535869 7.616110 8.335827 6.893284 7.395750 9.011342 7.581045 8.363518 9.942058 6.258717 9.746752 8.520581 4.563632 0.000000 9.510657 9.621573 4.778930 2.790426 4.844644 3.287467 1.017821 8.138998 7.087821 6.267701 8.375934 7.930642 6.948702 8.996182 4.054670 4.129413 2.650475 2.071884 4.420502 9.146831 6.638967 7.708972 6.545940 7.511996 8.694212 6.863856 8.389013 9.918296 4.892590 9.969054 8.992147 5.345919 1.773030 0.000000 C12H15N5O2 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 0 246.16069999999985 AuxInfo=1/0/N:12,13,9,14,19,16,8,10,11,17,18,15,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:34OONN2N2N2NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s1s8;s8;s10s12;s2s11;s3s5;s3s4;s4s15;s6s7s17;s5s6;s8;s10;s9;s9;s11;s12;s13;s14;s14;s16;s1;s2;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6485053 0.2334745 0.1891064 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= 10440 NPrTT= 53745 LenC2= 9338 LenP2D= 30587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.47D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -889.060766592359 -889.072098730725 -0.011332138367 -889.276663509361 -0.204564778635 -889.275560075342 0.001103434019 -889.326396750477 -0.050836675135 -889.330068996827 -0.003672246350 -889.330444454520 -0.000375457693 -889.330498521632 -0.000054067112 -889.330503642248 -0.000005120616 -889.330446274877 0.000057367371 -889.330446382293 -0.000000107416 -889.330446565969 -0.000000183677 -889.330446700580 -0.000000134610 -889.330446709070 -0.000000008491 -889.330446709713 -0.000000000643 -889.330446709845 -0.000000000132 -889.330446709873 -0.000000000028 -889.330446709878 -0.000000000005 -889.330446710 18 8.852733993861e+02 -4.930523154454e+03 1.728233421279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907116. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.14D+02 1.09D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.06D+02 2.20D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.61D-01 9.21D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.25D-04 1.86D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.97D-08 2.26D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.04D-11 2.08D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.85D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.263 3.039 176.669 -5.420 10.796 107.177 405.833 1.978 344.630 -17.410 37.087 178.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2644.600S Sun Jul 9 15:16:35 2017 -18.77427 -18.74728 -14.07048 -14.02729 -14.00860 -14.00568 -13.99895 -9.99745 -9.97843 -9.97351 -9.96693 -9.96405 -9.94872 -9.94474 -9.93965 -9.91397 -9.90962 -9.90693 -9.90629 -0.95909 -0.94262 -0.91114 -0.90574 -0.86415 -0.83350 -0.79634 -0.77258 -0.70651 -0.69378 -0.66167 -0.63889 -0.61354 -0.59759 -0.57523 -0.54911 -0.52960 -0.51727 -0.49817 -0.48243 -0.46910 -0.46571 -0.46050 -0.45331 -0.42884 -0.42439 -0.41871 -0.41142 -0.40404 -0.39005 -0.38034 -0.37089 -0.35902 -0.34619 -0.32940 -0.32673 -0.32111 -0.31694 -0.31228 -0.28955 -0.27573 -0.26483 -0.25461 -0.24441 -0.24153 -0.23555 -0.22391 -0.21141 -0.20104 -0.20066 -0.06493 -0.04136 -0.03138 -0.00981 0.02228 0.05936 0.06882 0.07529 0.07607 0.08790 0.09549 0.10125 0.10584 0.10814 0.11249 0.12316 0.12432 0.12767 0.14108 0.14438 0.14818 0.15669 0.16071 0.17029 0.17862 0.18672 0.19619 0.20062 0.21054 0.21616 0.22264 0.23211 0.23836 0.25316 0.25859 0.26277 0.26944 0.27056 0.27791 0.28599 0.28907 0.29516 0.30208 0.31705 0.31937 0.32463 0.33107 0.33730 0.34124 0.34485 0.34866 0.35779 0.37152 0.37510 0.38752 0.39898 0.40206 0.40842 0.41877 0.42338 0.43340 0.43535 0.43875 0.44940 0.45963 0.46463 0.47480 0.48782 0.49245 0.51922 0.52826 0.53986 0.55294 0.56122 0.57209 0.57499 0.60317 0.60824 0.61777 0.62781 0.63573 0.65437 0.66249 0.66442 0.68917 0.70187 0.70989 0.72197 0.74510 0.75329 0.77706 0.80000 0.81085 0.83123 0.83374 0.83675 0.85483 0.86488 0.89600 0.90258 0.92444 0.93949 0.95322 0.96392 0.96656 0.97571 1.00439 1.00869 1.03686 1.04250 1.06214 1.08503 1.09749 1.11663 1.13343 1.14565 1.17420 1.17687 1.20809 1.21628 1.26539 1.28464 1.33145 1.35553 1.40637 1.42416 1.45615 1.47731 1.48537 1.57304 1.62857 1.74490 22.34134 22.40205 22.45457 22.49105 22.51048 22.54293 22.57891 22.59743 22.65500 22.67273 22.70338 22.71897 31.44693 31.48604 31.52532 31.54247 31.56870 41.46230 41.54052 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 O O N N N N 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 -0.468633 -0.446351 -0.179097 -0.085914 -0.048757 -0.061238 -0.610082 -0.138105 -0.531330 -0.108654 -0.121953 -0.203901 -0.233947 -0.391762 0.156049 -0.235130 -0.117420 0.169709 -0.376161 0.231105 0.210537 0.232035 0.245361 0.260864 0.275994 0.251648 0.211355 0.231242 0.266808 0.356425 0.345105 0.236778 0.332542 0.344882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N C C C C C C C C C C C C -0.112208 -0.101246 -0.179097 -0.085914 -0.048757 -0.061238 0.067341 0.093000 -0.053934 0.101883 0.138910 0.072093 0.017700 0.050835 0.156049 0.031678 -0.117420 0.169709 -0.139382 0.00000 7.95564105e-01 -5.93280322e-01 -7.03888108e-01 2.16262771e+02 3.03917000e+00 1.76668848e+02 -5.42009987e+00 1.07956610e+01 1.07177397e+02 -6.3158 -3.5428 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