Gaussian 09 GINC-KIMIK2123 CBGUSER 000058653 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:12,16,6,11,13,10,8,5,7,9,15,14,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:32OONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s8;s9;s1s11;s2s13s14;s1;s6;s6;s8;s10;s3;s11;s12;s12;s12;s13;s4;s4;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17257.inp" -scrdir="/scratch/" chk=000058653.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 000058653 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 16 16 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 16 16 16 14 16 15 29 9 10 21 8 27 28 6 7 10 8 17 18 9 11 12 19 13 20 14 22 23 24 25 15 26 15 30 31 32 1.364 1.4254 1.3647 0.9725 1.3767 1.3691 1.0106 1.4659 1.0193 1.0192 1.4769 1.423 1.3759 1.5531 1.0991 1.0983 1.3965 1.4091 1.5288 1.0971 1.3995 1.0812 1.3996 1.0867 1.0963 1.0957 1.0944 1.3978 1.0853 1.3935 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 15 9 9 10 8 8 27 6 6 7 5 5 5 8 8 17 5 5 9 4 4 4 6 6 12 3 3 7 3 3 5 7 7 14 8 8 8 23 23 24 9 9 15 1 1 11 2 2 13 1 1 1 30 30 31 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 29 10 21 21 27 28 28 7 10 10 8 17 18 17 18 18 9 11 11 6 12 19 12 19 19 7 13 13 5 20 20 14 22 22 23 24 25 24 25 25 15 26 26 11 15 15 13 14 14 30 31 32 31 32 32 116.9642 108.5695 110.178 124.8681 124.9539 109.7027 109.53 106.3626 126.5255 125.7577 107.7168 114.7272 109.0781 109.2099 109.1122 108.9118 105.3888 107.066 134.1647 118.7693 110.6302 108.3332 108.2304 112.0832 109.0129 108.4527 107.113 130.2222 122.6648 107.9262 120.4329 131.6409 119.1981 120.5666 120.2352 110.9505 111.5731 111.4293 107.7947 106.5396 108.3417 117.5416 121.1524 121.3061 118.9299 120.2882 120.7818 118.8029 120.1526 121.0445 108.2641 110.3904 110.878 108.6202 108.6222 109.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 29 29 10 10 21 21 9 9 21 21 27 27 27 28 28 28 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 4 4 4 6 6 6 19 19 19 3 3 7 7 7 7 22 22 9 9 26 26 1 1 11 11 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 11 15 30 31 32 13 14 7 13 7 13 5 20 5 20 6 12 19 6 12 19 8 17 18 8 17 18 9 11 9 11 3 20 3 20 4 12 19 4 12 19 4 12 19 3 13 3 13 14 22 14 22 23 24 25 23 24 25 23 24 25 15 26 15 26 1 15 1 15 2 14 2 14 2 13 2 13 -90.0766 90.0052 -177.6579 63.5666 -58.5945 -177.2059 2.7921 0.0048 179.9973 -179.9935 -0.001 -0.0067 -179.9615 179.9915 0.0368 175.862 -60.9121 56.4885 59.4691 -177.3049 -59.9044 90.0045 -147.2646 -32.5656 -90.0007 32.7302 147.4292 179.9925 -0.0058 -0.003 179.9986 -179.9897 -0.0419 0.0059 179.9537 -178.5983 60.3744 -59.6978 58.6892 -62.3381 177.5897 -55.8675 -176.8947 63.033 -0.001 -179.9942 179.9977 0.0045 -179.9995 -0.0268 0.0023 179.975 53.0236 -67.1933 171.5615 175.3674 55.1505 -66.0947 -64.2344 175.5488 54.3036 -179.9965 0.0058 -0.005 179.9973 -179.9261 -0.0084 0.1011 -179.9812 179.9967 -0.0012 -0.0056 179.9965 -0.0734 179.9245 -179.99 0.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7502 LenP2D= 24932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00305 0.00392 0.00557 0.00832 0.01288 0.01641 0.01920 0.01958 0.02022 0.02062 0.02065 0.02094 0.02117 0.02126 0.02205 0.02234 0.02259 0.02702 0.02812 0.03968 0.04202 0.04431 0.05016 0.05515 0.05586 0.05671 0.05711 0.09729 0.10162 0.10819 0.13157 0.14758 0.15806 0.15992 0.15998 0.16001 0.16002 0.16017 0.16063 0.16080 0.16119 0.16289 0.16338 0.16557 0.16893 0.17870 0.21312 0.22732 0.23363 0.23578 0.24126 0.24773 0.24982 0.25281 0.25498 0.27583 0.29552 0.31563 0.33840 0.33902 0.34096 0.34145 0.34177 0.34299 0.34318 0.34481 0.34511 0.34868 0.35358 0.35382 0.35940 0.36165 0.38653 0.39587 0.40464 0.42683 0.44064 0.44463 0.44528 0.45690 0.45892 0.46260 0.46826 0.47509 0.50256 0.50902 0.51969 0.53225 0.54670 RFO step: Lambda=-5.67744448D-07. 1 2 3 0.00180662 0.00000506 0.00000000 0.00000252 0.00000089 0.00000089 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 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 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 2.68137 2.75856 2.64994 1.87935 2.64309 2.65562 1.92165 2.80044 1.93798 1.93896 2.84876 2.74976 2.63788 2.94526 2.09027 2.10067 2.71750 2.69298 2.90931 2.11410 2.67265 2.05712 2.64771 2.06779 2.09234 2.08909 2.08561 2.64734 2.06646 2.71690 2.07901 2.09260 2.09278 2.04770 1.88075 1.90473 2.18788 2.19050 1.99015 1.99156 1.95366 2.21774 2.20933 1.85611 1.99770 1.93476 1.91321 1.87157 1.88374 1.85683 1.87915 2.32494 2.07905 1.88413 1.90158 1.96749 1.95315 1.87807 1.88052 1.86910 2.27034 2.14373 1.91568 2.11366 2.25383 2.06173 2.10194 2.11951 1.93859 1.91585 1.93179 1.88771 1.88580 1.90308 2.04319 2.15487 2.08513 2.20522 1.95151 2.12646 2.09250 2.07847 2.11221 1.84462 1.93661 1.93662 1.91555 1.91660 1.91285 -0.00015 -3.14147 -3.13720 1.07054 -1.06048 -3.13676 0.00475 -0.00104 3.13426 -3.13002 0.00529 0.00206 -3.13403 3.13101 -0.00508 -3.01959 -0.89497 1.19165 0.98838 3.11300 -1.08357 1.25534 -2.90837 -0.86372 -1.88336 0.23612 2.28077 -3.13766 0.01431 0.00151 -3.12971 3.13701 -0.01066 -0.00218 3.13334 -3.05406 1.13672 -0.92593 1.07530 -1.01711 -3.07976 -0.91889 -3.01130 1.20923 -0.00030 -3.13616 3.13264 -0.00323 3.13177 -0.00553 0.00149 -3.13581 1.07900 -1.00778 -3.10936 -3.12204 1.07437 -1.02721 -1.06084 3.13557 1.03398 -3.13309 0.00765 0.00135 -3.14110 -3.13935 0.00194 -0.00210 3.13920 -3.13952 0.00215 0.00289 -3.13862 -0.00407 3.13743 3.13777 -0.00390 0.00004 -0.00002 0.00004 -0.00006 -0.00004 0.00001 0.00000 -0.00013 -0.00006 -0.00006 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00012 0.00001 0.00010 -0.00004 0.00009 0.00004 -0.00021 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00000 0.00004 -0.00003 0.00000 0.00008 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00007 -0.00007 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00014 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00007 -0.00003 -0.00003 0.00003 0.00002 0.00000 -0.00006 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00029 -0.00014 -0.00038 0.00004 0.00006 -0.00001 0.00001 -0.00062 -0.00024 -0.00022 -0.00005 0.00011 0.00003 0.00009 0.00006 -0.00002 0.00000 0.00008 0.00008 0.00004 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00009 0.00002 -0.00001 0.00007 0.00011 0.00000 -0.00056 0.00035 0.00004 0.00001 -0.00005 0.00057 0.00054 0.00053 -0.00010 0.00011 -0.00001 -0.00001 0.00017 -0.00006 0.00005 -0.00007 -0.00010 0.00000 0.00006 -0.00006 0.00014 0.00012 -0.00003 0.00006 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-0.00012 -0.00014 0.00011 -0.00006 -0.00011 0.00005 -0.00010 0.00005 -0.00004 -0.00002 0.00001 0.00012 -0.00004 -0.00006 0.00013 -0.00016 0.00001 -0.00002 -0.00006 -0.00032 0.00002 0.00021 -0.00017 0.00017 0.00008 -0.00011 -0.00020 -0.00014 0.00008 0.00004 0.00061 0.00079 0.00061 0.00012 -0.00007 -0.00004 0.00033 -0.00016 0.00008 -0.00027 -0.00011 0.00011 -0.00005 0.00016 -0.00011 0.00013 0.00028 0.00021 -0.00020 -0.00012 -0.00029 0.00012 -0.00029 0.00018 0.00011 -0.00002 -0.00009 0.00001 0.00021 -0.00023 -0.00013 0.00013 -0.00009 0.00000 0.00007 0.00002 -0.00006 0.00005 0.00001 0.00001 0.00008 -0.00009 -0.00006 -0.00001 0.00007 -0.00030 0.00005 0.00002 0.00063 -0.00029 -0.00010 0.00452 0.00435 -0.00311 -0.00370 -0.00362 -0.00093 -0.00118 -0.00101 -0.00082 0.00062 0.00082 0.00079 0.00076 -0.00085 -0.00088 0.00234 0.00233 0.00228 0.00009 0.00008 0.00003 0.00029 0.00005 0.00014 0.00037 0.00013 0.00022 -0.00032 -0.00018 -0.00039 -0.00024 -0.00030 -0.00027 -0.00023 -0.00020 -0.00042 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0.00002 -0.00048 0.00038 0.00010 0.00020 -0.00004 -0.00016 0.00019 -0.00026 0.00014 0.00043 -0.00021 -0.00027 0.00557 0.00437 -0.00458 -0.00507 -0.00465 -0.00269 -0.00308 -0.00089 -0.00032 0.00090 0.00147 0.00057 0.00070 -0.00123 -0.00110 0.00405 0.00428 0.00416 -0.00003 0.00019 0.00007 -0.00196 -0.00200 -0.00197 -0.00135 -0.00140 -0.00136 -0.00003 0.00019 -0.00054 -0.00031 -0.00051 -0.00065 -0.00001 -0.00015 0.00006 -0.00052 0.00025 -0.00001 -0.00059 0.00018 0.00017 -0.00041 0.00035 0.00088 0.00036 0.00069 0.00018 -0.00101 -0.00072 -0.00077 -0.00047 -0.00043 -0.00052 -0.00063 0.00007 -0.00002 -0.00013 -0.00064 -0.00073 -0.00085 -0.00012 -0.00033 0.00053 0.00032 -0.00064 0.00067 -0.00094 0.00037 -0.00104 -0.00064 -0.00084 -0.00044 0.00158 0.00119 0.00044 0.00005 2.68133 2.75840 2.64964 1.87926 2.64302 2.65560 1.92165 2.79950 1.93762 1.93860 2.84882 2.74981 2.63780 2.94540 2.09023 2.10070 2.71746 2.69303 2.90940 2.11426 2.67262 2.05709 2.64782 2.06764 2.09237 2.08907 2.08555 2.64711 2.06650 2.71710 2.07891 2.09288 2.09286 2.04702 1.88090 1.90463 2.18797 2.19049 1.99133 1.99287 1.95479 2.21776 2.20936 1.85606 1.99803 1.93477 1.91322 1.87135 1.88356 1.85684 1.87910 2.32516 2.07888 1.88440 1.90198 1.96767 1.95301 1.87775 1.88012 1.86920 2.27006 2.14391 1.91579 2.11350 2.25388 2.06171 2.10227 2.11919 1.93842 1.91601 1.93168 1.88778 1.88578 1.90314 2.04326 2.15477 2.08515 2.20474 1.95190 2.12655 2.09270 2.07844 2.11205 1.84480 1.93635 1.93677 1.91597 1.91638 1.91258 0.00541 -3.13711 3.14141 1.06547 -1.06513 -3.13945 0.00167 -0.00193 3.13394 -3.12912 0.00676 0.00263 -3.13333 3.12979 -0.00618 -3.01554 -0.89069 1.19581 0.98834 3.11319 -1.08349 1.25338 -2.91037 -0.86569 -1.88472 0.23472 2.27940 -3.13769 0.01450 0.00098 -3.13002 3.13650 -0.01131 -0.00219 3.13319 -3.05400 1.13620 -0.92569 1.07529 -1.01770 -3.07959 -0.91873 -3.01171 1.20959 0.00058 -3.13580 3.13333 -0.00305 3.13076 -0.00625 0.00072 -3.13629 1.07857 -1.00830 -3.11000 -3.12196 1.07436 -1.02734 -1.06149 3.13484 1.03314 -3.13321 0.00732 0.00188 -3.14077 -3.14000 0.00261 -0.00304 3.13957 -3.14056 0.00151 0.00205 -3.13907 -0.00249 3.13863 3.13822 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000037 0.008643 0.001806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.293505e-06 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 16 16 16 14 16 15 29 9 10 21 8 27 28 6 7 10 8 17 18 9 11 12 19 13 20 14 22 23 24 25 15 26 15 30 31 32 1.4189 1.4598 1.4023 0.9945 1.3987 1.4053 1.0169 1.4819 1.0255 1.0261 1.5075 1.4551 1.3959 1.5586 1.1061 1.1116 1.438 1.4251 1.5395 1.1187 1.4143 1.0886 1.4011 1.0942 1.1072 1.1055 1.1037 1.4009 1.0935 1.4377 1.1002 1.1074 1.1075 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 15 9 9 10 8 8 27 6 6 7 5 5 5 8 8 17 5 5 9 4 4 4 6 6 12 3 3 7 3 3 5 7 7 14 8 8 8 23 23 24 9 9 15 1 1 11 2 2 13 1 1 1 30 30 31 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 29 10 21 21 27 28 28 7 10 10 8 17 18 17 18 18 9 11 11 6 12 19 12 19 19 7 13 13 5 20 20 14 22 22 23 24 25 24 25 25 15 26 26 11 15 15 13 14 14 30 31 32 31 32 32 117.3247 107.7589 109.1329 125.3565 125.5064 114.0273 114.1078 111.9364 127.0672 126.5853 106.3473 114.4598 110.8537 109.6187 107.2331 107.9303 106.3884 107.6672 133.2095 119.1209 107.9527 108.9525 112.729 111.9072 107.6052 107.7458 107.0918 130.0807 122.8265 109.7606 121.1037 129.1348 118.1282 120.4324 121.4389 111.073 109.7702 110.6833 108.1577 108.0484 109.0385 117.0662 123.4647 119.469 126.3495 111.8134 121.837 119.8915 119.0878 121.0207 105.6888 110.9594 110.9604 109.7528 109.8129 109.5982 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 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 16 16 14 14 14 29 29 10 10 21 21 9 9 21 21 27 27 27 28 28 28 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 4 4 4 6 6 6 19 19 19 3 3 7 7 7 7 22 22 9 9 26 26 1 1 11 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 16 16 16 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 11 15 30 31 32 13 14 7 13 7 13 5 20 5 20 6 12 19 6 12 19 8 17 18 8 17 18 9 11 9 11 3 20 3 20 4 12 19 4 12 19 4 12 19 3 13 3 13 14 22 14 22 23 24 25 23 24 25 23 24 25 15 26 15 26 1 15 1 15 2 14 2 14 2 13 2 -0.0087 -179.9932 180.252 61.3375 -60.7611 -179.7232 0.2721 -0.0595 179.5801 -179.3368 0.3029 0.118 -179.5667 179.3939 -0.2908 -173.0099 -51.2781 68.2763 56.6298 178.3617 -62.0839 71.9254 -166.6372 -49.4874 -107.9088 13.5286 130.6784 -179.7745 0.8198 0.0868 -179.3189 179.7373 -0.6108 -0.1249 179.5271 -174.9845 65.1295 -53.052 61.6101 -58.276 -176.4575 -52.6486 -172.5346 69.2838 -0.0172 -179.689 179.487 -0.1848 179.437 -0.317 0.0852 -179.6688 61.8219 -57.7414 -178.1534 -178.8796 61.5571 -58.8549 -60.7818 179.6549 59.2429 -179.5128 0.4383 0.0773 -179.9717 -179.8718 0.1113 -0.1204 179.8627 -179.8815 0.1233 0.1654 -179.8298 -0.2335 179.7618 179.7812 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:12,16,6,11,13,10,8,5,7,9,15,14,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:32OONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s8;s9;s1s11;s2s13s14;s1;s6;s6;s8;s10;s3;s11;s12;s12;s12;s13;s4;s4;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766923 0.000000 5.482938 4.885617 0.000000 7.051308 8.628055 5.889067 0.000000 4.977815 5.555025 2.219685 3.818795 0.000000 5.599350 6.714118 3.651387 2.483005 1.476874 0.000000 3.663347 4.165042 2.230950 4.754965 1.422980 2.589912 0.000000 6.133588 7.396522 4.516885 1.465934 2.551878 1.553071 3.484140 0.000000 4.127991 3.638868 1.376727 5.933616 2.267495 3.703194 1.396520 4.566888 0.000000 5.906639 5.884260 1.369053 4.724566 1.375909 2.539522 2.260446 3.438721 2.251659 0.000000 2.380442 3.672830 3.557602 5.065561 2.608507 3.288432 1.409068 3.993647 2.414513 3.655234 0.000000 7.148478 7.983310 4.468949 2.428190 3.076679 2.556285 4.152036 1.528815 4.875349 3.375274 4.965330 0.000000 3.673630 2.377951 2.518407 7.140258 3.611935 4.988102 2.453280 5.784459 1.399503 3.621718 2.830598 6.133104 0.000000 1.364039 2.390540 4.121529 6.418159 3.812531 4.666890 2.422495 5.323399 2.763959 4.612658 1.399599 6.190605 2.429946 0.000000 2.391566 1.364735 3.722957 7.323573 4.193976 5.355731 2.800308 6.077567 2.391999 4.597202 2.428330 6.684096 1.397830 1.393456 0.000000 1.425391 3.389056 6.259720 7.305798 5.705997 6.230333 4.463165 6.431502 4.941265 6.653316 3.215709 7.377839 4.473252 2.378141 3.228509 0.000000 6.556691 7.541332 3.987093 2.716980 2.109562 1.099084 3.403453 2.176647 4.326935 2.710109 4.237436 2.812117 5.673172 5.588525 6.181473 7.274648 0.000000 5.137611 6.610669 4.283493 2.691733 2.110682 1.098348 2.755813 2.173510 4.045415 3.354997 3.017460 3.492218 5.179674 4.397643 5.295895 5.838080 1.747868 0.000000 5.431089 6.829705 4.650728 2.087753 2.804153 2.173865 3.300089 1.097054 4.425278 3.827761 3.515500 2.145352 5.470654 4.740647 5.577223 5.548432 3.075883 2.512933 0.000000 6.982889 6.903455 2.131388 4.883338 2.244778 2.983009 3.326887 3.737539 3.266180 1.081191 4.705968 3.335530 4.587938 5.693650 5.643605 7.709629 2.789222 3.921552 4.340540 0.000000 6.224286 5.214158 1.010625 6.764950 3.192630 4.579933 3.205871 5.393668 2.123107 2.116847 4.474792 5.149651 2.868233 4.863801 4.222498 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2.458825 3.715776 0.000000 6.874905 7.759331 4.096244 2.679015 2.164084 1.106125 3.531434 2.161970 4.473096 2.746371 4.386837 2.761212 5.846158 5.741064 6.358854 6.881147 0.000000 5.547044 6.857623 4.365436 2.618197 2.152575 1.111625 2.910405 2.175220 4.191527 3.352857 3.240578 3.504455 5.363346 4.611414 5.511689 5.362154 1.775690 0.000000 5.110009 6.551100 4.724792 2.174584 2.759891 2.176102 3.068640 1.118734 4.328839 3.949833 3.082336 2.161404 5.317973 4.316623 5.289982 4.863127 3.074245 2.543933 0.000000 7.111811 7.005692 2.177245 5.102098 2.247599 3.003876 3.351584 4.006001 3.311185 1.088583 4.741986 3.823064 4.653140 5.723904 5.693790 7.657313 2.738636 3.841957 4.562799 0.000000 6.309637 5.305705 1.016893 6.950215 3.267444 4.683980 3.265544 5.597530 2.153227 2.160757 4.551977 5.482888 2.908735 4.919434 4.263084 7.290768 4.900392 5.324228 5.682916 2.560376 0.000000 2.820624 4.628521 4.474376 4.222174 2.977887 3.158088 2.192674 3.363956 3.466494 4.251975 1.094229 4.549907 3.993009 2.181690 3.478265 2.644320 4.243377 2.826608 2.609292 5.215729 5.453293 0.000000 7.326835 8.363468 5.656134 2.741468 4.138680 3.534393 4.875284 2.195887 5.751459 4.731070 5.314704 1.107217 6.840347 6.443546 7.124787 7.198870 3.782332 4.348892 2.513995 4.882625 6.393567 5.066579 0.000000 7.858145 8.675442 5.037547 2.687978 3.537794 2.822269 4.710754 2.178000 5.492575 3.840839 5.511746 1.105498 6.790127 6.771803 7.329471 7.850385 2.560260 3.781720 3.084980 3.661502 5.705425 5.372758 1.791912 0.000000 6.584134 7.159166 3.935079 3.425600 2.814080 2.813729 3.586848 2.188269 4.195498 3.106803 4.390042 1.103659 5.349457 5.465875 5.878648 6.786938 3.112421 3.845541 2.496118 3.318659 4.620588 4.490189 1.789186 1.798941 0.000000 4.525506 2.650869 2.922133 8.118534 4.547441 6.014813 3.509924 6.719143 2.213976 4.244271 3.991944 6.930535 1.093526 3.457141 2.160010 5.856087 6.667482 6.339684 6.313224 5.099033 2.896867 5.086106 7.641911 7.532022 6.061775 0.000000 7.473358 9.115074 6.781286 1.025537 4.661966 3.390656 5.436502 2.117893 6.691434 5.665084 5.530375 2.654979 7.815119 6.812592 7.847576 6.923915 3.600771 3.611860 2.581410 5.867074 7.678365 4.846318 2.506169 2.923821 3.696699 8.784820 0.000000 6.750615 8.522674 6.375408 1.026053 4.092385 2.686831 4.807327 2.119210 6.175789 5.266535 4.789461 3.389488 7.288247 6.119463 7.243524 6.137394 3.000734 2.397357 2.545812 5.578844 7.333509 3.992667 3.705136 3.644159 4.261485 8.310244 1.700208 0.000000 2.066061 0.994511 5.696603 8.606225 6.068322 7.103752 4.613756 7.456200 4.352121 6.569636 3.822654 8.123983 3.232796 2.424382 1.950946 3.454935 8.086628 7.008841 6.621282 7.636752 6.141474 4.530933 8.572433 9.012593 7.533202 3.610422 9.138464 8.507292 0.000000 2.051789 4.490930 7.448854 7.472361 6.588713 6.888302 5.409504 6.852705 6.105935 7.687465 3.997357 7.936417 5.725474 3.344047 4.416198 1.100167 7.968179 6.420764 5.871548 8.738409 8.253730 3.738701 8.152585 8.894805 7.812251 6.575045 7.832094 7.069386 3.661669 0.000000 2.124522 4.637690 6.433509 6.187130 5.284878 5.446590 4.277517 5.640624 5.204925 6.467305 2.908849 6.902142 5.163132 2.773803 4.089690 1.107354 6.475112 4.827436 4.818313 7.468744 7.317641 2.436863 7.284795 7.744126 6.881219 6.142899 6.707901 5.684079 4.079283 1.805565 0.000000 2.124610 4.636245 6.432725 5.829675 5.281004 5.440234 4.270957 5.180917 5.201354 6.466798 2.901099 6.211881 5.161031 2.769725 4.087322 1.107453 6.537778 5.107910 4.148111 7.471331 7.320546 2.428791 6.367189 7.199399 6.147030 6.142176 6.129212 5.544782 4.079769 1.806312 1.809799 0.000000 0.7645953 0.3315334 0.2469984 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7520 LenP2D= 24881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.91D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.538265325234 -725.617985519416 -0.079720194182 -725.820390275433 -0.202404756018 -725.833194736795 -0.012804461362 -725.850439609790 -0.017244872995 -725.852214407022 -0.001774797232 -725.852301308643 -0.000086901622 -725.852312709409 -0.000011400765 -725.852314478772 -0.000001769364 -725.852319179323 -0.000004700551 -725.852319409679 -0.000000230355 -725.852319371359 0.000000038320 -725.852319479467 -0.000000108108 -725.852319483230 -0.000000003763 -725.852319483321 -0.000000000091 -725.852319483357 -0.000000000035 -725.852319483344 0.000000000012 -725.852319483 17 7.235448485565e+02 -3.881693325738e+03 1.338250957315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28468851e-02 2.81842749e-01 -9.30191413e-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 8 8 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 1 0.033516770 0.016678768 0.029074139 0.024149107 -0.014397153 -0.009580359 0.016726246 -0.030439407 -0.010574973 -0.006390697 0.004894287 0.009560842 -0.018128800 0.011214989 0.005562050 -0.011437753 0.008467520 0.002778944 0.000494170 0.023343414 0.004788276 -0.000481325 -0.010316924 -0.001837611 0.020977742 -0.016069211 -0.007428524 -0.014404979 -0.002393112 0.002119115 -0.003854172 0.000296842 0.000410512 0.002437758 -0.001930299 -0.004224905 0.000626262 -0.006676254 -0.001370502 -0.047443014 0.000819018 0.003495933 -0.008449335 -0.025250911 -0.004521121 0.002039856 0.012554105 -0.013417040 -0.007708716 0.000775414 0.000023844 0.002057070 0.006873603 0.004102346 0.015081861 -0.000963767 -0.007199455 -0.005484761 0.000231402 0.001365050 0.001774201 -0.005639904 -0.001405513 0.000058949 0.006058768 0.001964214 -0.004282755 0.004558082 -0.004284219 -0.004168292 -0.001869190 0.004597816 0.005030444 -0.004041147 -0.001351897 0.006279133 -0.003311759 -0.001396588 -0.009557253 0.002314444 -0.007876899 0.001623863 0.005804986 0.012457967 0.010623538 0.015146643 0.006283217 0.003186446 0.003456162 0.003584747 -0.006939067 0.002843528 -0.005430069 0.002047502 -0.003032938 -0.010269336 0.047443014 0.011207201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.877888246702 -725.877912779476 -0.000024532774 -725.877911722257 0.000001057219 -725.878002073008 -0.000090350751 -725.878002237984 -0.000000164976 -725.878002287623 -0.000000049639 -725.878002389841 -0.000000102218 -725.878002402860 -0.000000013019 -725.878002402895 -0.000000000035 -725.878002402916 -0.000000000021 -725.878002402940 -0.000000000024 -725.878002403 11 7.223376371168e+02 -3.855184782350e+03 1.325856171149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 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0.83599 -0.00072 0.00758 0.19802 1.17435 0.81431 0.74847 0.68334 0.95220 0.71369 0.96640 0.20381 0.07746 0.18813 0.51098 0.25992 0.51271 0.29387 0.51818 0.28069 0.51490 0.21622 0.49455 0.20246 0.51468 0.24109 0.51161 0.28813 0.50806 0.27200 0.50913 0.25710 0.51030 0.23788 0.50304 0.23050 0.50419 0.23747 0.47205 0.15014 0.51305 0.24664 0.51166 0.26442 0.51164 0.26505 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 O O 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 H -0.331172 -0.436951 -0.412321 -0.594763 0.412408 -0.567903 0.122399 -0.060521 0.272991 -0.451043 -0.554606 -0.702422 -0.467084 0.206129 0.151320 -0.522161 0.229094 0.193427 0.201123 0.268877 0.302986 0.244238 0.200261 0.219947 0.233766 0.251823 0.266469 0.258340 0.377818 0.240304 0.223915 0.223310 0.00000 -3.50129660e-01 7.34864359e-01 -6.05754670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8899 1.8678 -0.1540 2.0747 -105.6609 -69.1390 -99.1460 8.7254 2.8129 -2.3228 -14.3456 22.1763 -7.8307 8.7254 2.8129 -2.3228 38.0700 -12.9554 30.0729 0.4693 31.7058 -1.3010 -1.2119 9.7359 12.2051 4.8591 -4066.2600 -1241.6258 -339.5110 251.6923 100.2127 78.3888 42.9868 41.9673 61.9372 -795.2541 -689.4212 -332.3059 -51.0529 11.4553 10.6901 0 -725.8780024 6.095E-9 6.146E-5 -10.6655998,16.4875372,-5.8219374,6.4871445,2.0912862,-1.7269803 C01 [X(C12H16N2O2)] -0.3501297 0.7348644 -0.0605755 @ 0.000049058 0.000092260 -0.000102795 0.000072233 0.000052066 0.000044610 0.000038452 -0.000023043 -0.000119695 0.000209926 0.000050301 -0.000049058 0.000063060 -0.000058362 0.000059919 -0.000041982 -0.000039504 -0.000022623 -0.000037510 0.000017830 0.000005005 -0.000226791 0.000119770 0.000080204 -0.000022503 0.000044768 0.000051952 0.000007771 0.000040519 0.000014975 -0.000126516 0.000026327 -0.000038819 0.000024598 -0.000050579 -0.000008775 0.000044397 0.000072353 -0.000034025 0.000058565 0.000043729 0.000098568 -0.000108401 -0.000222305 -0.000004938 0.000104351 -0.000023337 0.000022213 0.000005782 0.000006108 -0.000029967 0.000012005 0.000013576 0.000002815 0.000058166 -0.000008402 -0.000014289 0.000007339 0.000008442 -0.000002616 0.000004682 -0.000003421 0.000033706 0.000079543 -0.000006335 -0.000007745 -0.000006037 0.000019909 0.000002713 0.000001043 -0.000004597 -0.000008898 -0.000003636 0.000021222 0.000012544 0.000006901 -0.000007889 -0.000011506 -0.000031641 -0.000068697 0.000056224 -0.000053897 -0.000042210 -0.000017233 -0.000029421 -0.000050094 -0.000024903 -0.000035505 -0.000028923 -0.000034810 -0.000093446 -0.000028101 0.000067139 -0.000030586 0.000036617 -0.000019891 204.1405999999999 AuxInfo=1/0/N:12,16,6,11,13,10,8,5,7,9,15,14,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:32OONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s8;s9;s1s11;s2s13s14;s1;s6;s6;s8;s10;s3;s11;s12;s12;s12;s13;s4;s4;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000058653 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:12,16,6,11,13,10,8,5,7,9,15,14,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:32OONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s8;s9;s1s11;s2s13s14;s1;s6;s6;s8;s10;s3;s11;s12;s12;s12;s13;s4;s4;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5618.inp" -scrdir="/scratch/" chk=000058653-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 000058653 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 16 16 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000269 0.000090 0.087445 0.025643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.980236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.1129939964 192 448 192 59 59 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 32 32 32 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 0 204.1405999999999 AuxInfo=1/0/N:12,16,6,11,13,10,8,5,7,9,15,14,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:32OONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s8;s9;s1s11;s2s13s14;s1;s6;s6;s8;s10;s3;s11;s12;s12;s12;s13;s4;s4;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.648289 0.000000 5.577841 4.964297 0.000000 6.971569 8.540510 6.033988 0.000000 5.135306 5.657495 2.291254 3.832980 0.000000 5.812636 6.841766 3.753187 2.459486 1.507501 0.000000 3.774796 4.233266 2.281773 4.688794 1.455111 2.652220 0.000000 6.017009 7.294477 4.677374 1.481932 2.578245 1.558562 3.393959 0.000000 4.193732 3.694865 1.398665 5.967807 2.335678 3.802868 1.438037 4.593806 0.000000 6.028258 5.970431 1.405294 4.877604 1.395907 2.594139 2.282390 3.627137 2.284636 0.000000 2.516569 3.742589 3.623614 4.870950 2.643412 3.343524 1.425061 3.762577 2.468469 3.691693 0.000000 6.934203 7.843768 4.724991 2.459329 3.142686 2.567062 4.063372 1.539542 4.929143 3.693059 4.703149 0.000000 3.682290 2.426315 2.550261 7.142981 3.692339 5.100034 2.504647 5.774542 1.414304 3.671424 2.898790 6.130167 0.000000 1.418919 2.448201 4.162185 6.218183 3.843220 4.722031 2.424158 5.095613 2.785512 4.636540 1.401108 5.913245 2.470939 0.000000 2.365679 1.402286 3.753337 7.228963 4.256498 5.450696 2.831574 5.960768 2.401229 4.634930 2.480998 6.533430 1.400915 1.437719 0.000000 1.459765 4.106275 6.445985 6.502385 5.493650 5.799481 4.345830 5.816113 5.137756 6.615178 2.924302 6.914215 4.919804 2.458825 3.715776 0.000000 6.874905 7.759332 4.096244 2.679015 2.164085 1.106125 3.531435 2.161970 4.473097 2.746371 4.386838 2.761212 5.846158 5.741064 6.358855 6.881147 0.000000 5.547044 6.857623 4.365435 2.618197 2.152576 1.111624 2.910405 2.175219 4.191526 3.352856 3.240578 3.504454 5.363345 4.611414 5.511689 5.362155 1.775690 0.000000 5.110009 6.551100 4.724792 2.174584 2.759891 2.176103 3.068641 1.118734 4.328839 3.949833 3.082336 2.161404 5.317973 4.316624 5.289982 4.863127 3.074245 2.543933 0.000000 7.111811 7.005693 2.177245 5.102098 2.247599 3.003875 3.351584 4.006001 3.311185 1.088584 4.741986 3.823064 4.653140 5.723904 5.693790 7.657313 2.738636 3.841957 4.562799 0.000000 6.309637 5.305705 1.016893 6.950214 3.267443 4.683979 3.265543 5.597529 2.153227 2.160756 4.551977 5.482887 2.908735 4.919433 4.263085 7.290768 4.900392 5.324228 5.682916 2.560376 0.000000 2.820625 4.628522 4.474376 4.222174 2.977887 3.158088 2.192674 3.363955 3.466494 4.251975 1.094230 4.549906 3.993009 2.181690 3.478265 2.644320 4.243378 2.826608 2.609292 5.215729 5.453292 0.000000 7.326835 8.363469 5.656133 2.741468 4.138680 3.534394 4.875285 2.195888 5.751459 4.731070 5.314704 1.107216 6.840347 6.443546 7.124787 7.198870 3.782331 4.348891 2.513995 4.882625 6.393566 5.066579 0.000000 7.858145 8.675442 5.037546 2.687978 3.537794 2.822269 4.710755 2.178001 5.492575 3.840839 5.511746 1.105499 6.790127 6.771804 7.329472 7.850386 2.560260 3.781720 3.084980 3.661502 5.705424 5.372758 1.791912 0.000000 6.584134 7.159166 3.935078 3.425599 2.814079 2.813728 3.586848 2.188269 4.195498 3.106802 4.390041 1.103659 5.349456 5.465875 5.878648 6.786937 3.112421 3.845540 2.496117 3.318659 4.620587 4.490188 1.789186 1.798940 0.000000 4.525506 2.650870 2.922133 8.118535 4.547440 6.014812 3.509923 6.719143 2.213977 4.244271 3.991944 6.930535 1.093526 3.457142 2.160011 5.856088 6.667483 6.339684 6.313224 5.099033 2.896867 5.086107 7.641911 7.532021 6.061775 0.000000 7.473358 9.115075 6.781285 1.025537 4.661966 3.390657 5.436503 2.117893 6.691434 5.665083 5.530375 2.654979 7.815119 6.812592 7.847577 6.923915 3.600771 3.611859 2.581410 5.867074 7.678364 4.846317 2.506169 2.923821 3.696698 8.784820 0.000000 6.750615 8.522675 6.375409 1.026053 4.092386 2.686831 4.807328 2.119210 6.175789 5.266536 4.789461 3.389489 7.288247 6.119464 7.243525 6.137394 3.000734 2.397357 2.545813 5.578845 7.333509 3.992667 3.705137 3.644160 4.261485 8.310245 1.700208 0.000000 2.066061 0.994511 5.696603 8.606225 6.068322 7.103752 4.613756 7.456200 4.352121 6.569636 3.822654 8.123983 3.232796 2.424382 1.950946 3.454935 8.086629 7.008841 6.621282 7.636753 6.141474 4.530933 8.572433 9.012593 7.533201 3.610423 9.138464 8.507292 0.000000 2.051789 4.490930 7.448853 7.472361 6.588713 6.888302 5.409504 6.852704 6.105934 7.687465 3.997357 7.936417 5.725474 3.344047 4.416198 1.100166 7.968179 6.420764 5.871548 8.738409 8.253730 3.738701 8.152585 8.894805 7.812251 6.575045 7.832093 7.069385 3.661669 0.000000 2.124523 4.637690 6.433509 6.187131 5.284878 5.446591 4.277518 5.640624 5.204924 6.467305 2.908850 6.902142 5.163132 2.773804 4.089689 1.107354 6.475112 4.827436 4.818313 7.468744 7.317641 2.436863 7.284796 7.744127 6.881219 6.142899 6.707901 5.684080 4.079284 1.805564 0.000000 2.124610 4.636245 6.432724 5.829675 5.281004 5.440234 4.270957 5.180917 5.201353 6.466798 2.901099 6.211881 5.161030 2.769724 4.087322 1.107453 6.537778 5.107910 4.148112 7.471331 7.320546 2.428791 6.367190 7.199399 6.147029 6.142176 6.129213 5.544782 4.079768 1.806311 1.809799 0.000000 C12H16N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:12,16,6,11,13,10,8,5,7,9,15,14,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:32OONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s7;s3s5;s7;s8;s9;s1s11;s2s13s14;s1;s6;s6;s8;s10;s3;s11;s12;s12;s12;s13;s4;s4;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7645954 0.3315334 0.2469984 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= 8256 NPrTT= 42000 LenC2= 7520 LenP2D= 24881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.91D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.587892981947 -725.654322432677 -0.066429450729 -725.842095400401 -0.187772967724 -725.857636596508 -0.015541196107 -725.876081117179 -0.018444520671 -725.877949470980 -0.001868353801 -725.878024611575 -0.000075140595 -725.878030771566 -0.000006159991 -725.878033055476 -0.000002283910 -725.877974486967 0.000058568508 -725.877974822920 -0.000000335953 -725.877974749607 0.000000073313 -725.877974879571 -0.000000129964 -725.877974886149 -0.000000006577 -725.877974886372 -0.000000000224 -725.877974886415 -0.000000000042 -725.877974886437 -0.000000000022 -725.877974886 17 7.223378667505e+02 -3.855185179196e+03 1.325856343562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 4160749568 MDV= 3988964699 LenX= 3988964699 LenY= 3988927394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 4.24D+02 9.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.27D+02 1.47D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 5.74D-01 7.15D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 4.54D-04 2.13D-03. 64 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 5.54D-08 2.65D-05. 7 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 4.58D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 1.88D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.703 -13.552 171.644 -11.629 -3.907 91.421 371.864 -46.292 333.875 -38.942 -10.281 146.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.500S 2017-05-28T11:38:40.000+02:00 -18.79864 -18.77449 -14.03397 -13.96502 -9.95638 -9.95574 -9.95540 -9.93077 -9.92189 -9.91990 -9.90226 -9.89781 -9.89568 -9.89117 -9.88895 -9.87158 -0.97703 -0.94713 -0.88747 -0.79587 -0.76002 -0.71791 -0.68010 -0.67000 -0.64826 -0.63185 -0.61267 -0.55674 -0.53736 -0.52350 -0.51008 -0.48889 -0.46034 -0.45022 -0.43426 -0.42870 -0.41683 -0.41582 -0.39842 -0.39029 -0.37679 -0.37294 -0.36654 -0.35730 -0.34888 -0.33765 -0.32514 -0.31660 -0.30943 -0.29653 -0.29484 -0.29049 -0.28548 -0.28049 -0.25011 -0.22348 -0.17436 -0.16967 -0.16032 -0.03357 0.00516 0.02436 0.03268 0.05581 0.07122 0.08256 0.09339 0.10414 0.10988 0.12019 0.12321 0.12952 0.13232 0.13528 0.14634 0.15560 0.16314 0.16432 0.17224 0.17633 0.17699 0.18130 0.19019 0.20448 0.20651 0.21968 0.22222 0.22722 0.22903 0.23496 0.25319 0.26530 0.28260 0.28609 0.28866 0.29170 0.29944 0.30695 0.31543 0.32614 0.34203 0.35088 0.35767 0.36758 0.37191 0.37711 0.38422 0.39229 0.39515 0.40770 0.41922 0.42095 0.42868 0.43449 0.44294 0.45144 0.46464 0.47419 0.47785 0.49180 0.51017 0.52257 0.53814 0.54346 0.55369 0.58023 0.59063 0.59585 0.61674 0.62001 0.63556 0.67185 0.69522 0.70103 0.70562 0.73088 0.75698 0.75778 0.78605 0.81363 0.83092 0.84152 0.85345 0.88962 0.90924 0.93370 0.94852 0.96726 0.97102 0.97840 0.98234 1.00326 1.01778 1.03044 1.04430 1.05627 1.06453 1.09117 1.09844 1.10348 1.12570 1.14016 1.14690 1.17729 1.20676 1.21678 1.23478 1.29588 1.31876 1.33515 1.36047 1.40283 1.45517 1.46689 1.75469 1.79717 22.30461 22.50919 22.51332 22.55695 22.58267 22.60898 22.65725 22.66236 22.68499 22.73259 22.75447 22.81727 31.48684 31.50527 41.53859 41.55803 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 O O 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 H -0.331159 -0.436943 -0.412296 -0.594801 0.412168 -0.567760 0.122572 -0.060426 0.273041 -0.451038 -0.554334 -0.702438 -0.467074 0.205983 0.151195 -0.522221 0.229078 0.193383 0.201059 0.268883 0.302982 0.244210 0.200251 0.219942 0.233755 0.251801 0.266467 0.258341 0.377802 0.240308 0.223936 0.223334 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 O O N N C C C C C C C C C C C C -0.331159 -0.059141 -0.109314 -0.069993 0.412168 -0.145299 0.122572 0.140633 0.273041 -0.182155 -0.310124 -0.048490 -0.215272 0.205983 0.151195 0.165357 0.00000 3.87766223e-01 7.18149396e-01 5.72964890e-03 2.00703148e+02 -1.35522743e+01 1.71643931e+02 -1.16290479e+01 -3.90707264e+00 9.14214110e+01 -7.2214 -6.1090 0.0002 0.0008 0.0008 4.5326 30.3076 52.1906 58.7570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2101 52.1699 58.7304 82.0249 130.7941 148.5590 164.0929 208.1171 221.4066 233.2730 258.4278 268.2096 302.9654 335.6215 353.5165 369.1665 395.0569 419.2711 430.4180 439.8853 475.5833 486.6104 490.1157 495.5612 591.9036 599.6240 611.4411 670.7800 694.1356 728.6549 743.0886 775.3874 809.5490 819.4805 827.1268 840.6758 843.7176 891.3563 954.6085 981.4788 997.4787 1036.5225 1064.9074 1092.3669 1117.6217 1126.8916 1141.0720 1151.3643 1170.2394 1204.6951 1220.0602 1223.1219 1242.4271 1254.4305 1286.5101 1307.3736 1339.4228 1344.9769 1369.4772 1382.0372 1398.6170 1418.4034 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