Gaussian 09 GINC-KIMIK2068 CBGUSER 000072626 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.1601999999998 0 1 AuxInfo=1/0/N:20,17,16,15,19,12,18,11,10,13,14,8,9,21,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,20.1/rA:31OOO1OO1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s6;s1s9;s1s8;s8;s9;s7s13;s10;s11;s12;s3s14s15;s2s12;s16s17;s4s5s13;s15;s16;s17;s19;s19;s20;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16032.inp" -scrdir="/scratch/" chk=000072626.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 000072626 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 10 11 19 30 18 21 31 21 8 9 14 28 29 11 12 10 13 15 16 17 19 14 21 18 18 22 20 23 20 24 25 26 27 1.3865 1.3726 1.4213 0.9727 1.2289 1.3451 0.981 1.2101 1.4029 1.2998 1.3688 1.0121 1.0125 1.398 1.3988 1.4847 1.4974 1.3321 1.3957 1.3963 1.4948 1.3473 1.4784 1.4959 1.4717 1.0854 1.3934 1.0864 1.3941 1.0869 1.0953 1.0946 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 21 8 14 14 28 6 6 11 6 6 10 1 1 9 1 1 8 8 8 17 9 9 14 7 7 13 10 10 18 11 11 20 12 12 20 3 3 14 2 2 2 12 12 25 16 16 17 4 4 5 1 2 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 11 30 31 9 28 29 29 11 12 12 10 13 13 9 15 15 8 16 16 17 19 19 14 21 21 13 18 18 18 22 22 20 23 23 20 24 24 14 15 15 12 25 26 25 26 26 17 27 27 5 13 13 117.1307 107.8408 112.1601 117.6357 120.1989 119.9531 119.8479 121.8667 119.3226 118.8107 122.144 120.3374 117.5186 119.4882 119.8938 120.618 121.7347 117.2923 120.9729 120.4695 120.8227 118.7078 122.0121 119.2452 118.7427 127.5519 113.3514 119.0967 122.0247 120.9176 117.0576 119.6743 120.5843 119.7414 120.1115 120.7427 119.1457 121.7395 119.5306 118.7298 107.1141 108.443 109.6708 111.2832 113.2919 106.9574 119.9611 120.0196 120.0193 126.9465 109.0591 123.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 30 30 30 31 31 9 9 8 8 28 28 29 29 6 6 12 12 6 6 11 11 6 6 13 13 6 6 10 10 1 1 9 9 1 1 8 8 8 8 19 19 8 8 8 17 17 17 9 9 21 21 9 9 14 14 7 7 13 13 10 10 22 22 11 11 23 23 12 12 24 24 1 1 1 1 2 2 2 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 11 11 19 19 19 21 21 8 8 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 14 14 14 14 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 9 15 8 16 12 25 26 5 13 11 12 10 13 13 18 13 18 1 16 1 16 17 19 17 19 1 15 1 15 14 21 14 21 18 22 18 22 20 23 20 23 20 24 20 24 2 25 26 2 25 26 7 18 7 18 4 5 4 5 3 15 3 15 3 14 3 14 17 27 17 27 16 27 16 27 0.0457 -179.9562 -0.0073 179.9605 -64.682 175.1166 58.6471 0.0174 179.9996 0.005 -179.9801 0.0354 179.9766 0.0656 -179.9568 179.9854 -0.0369 -0.0202 -179.9869 179.965 -0.0018 179.9832 0.0236 -0.0024 -179.962 -0.0631 179.9389 179.9941 -0.0039 -179.9267 0.016 0.0172 179.9599 -179.9987 -0.0058 -0.0007 179.9922 -179.9655 0.0135 0.0026 179.9817 0.0057 -179.8565 179.9661 0.1039 89.9609 -151.6672 -31.1046 -89.9994 28.3725 148.9351 179.9522 -0.0243 0.0093 -179.9672 90.0706 -89.9466 -89.9849 89.9979 0.1036 -179.9608 -179.9167 0.0189 179.9308 -0.0063 -0.0624 -179.9994 0.0007 179.958 -179.9786 -0.0212 -0.0048 -179.9621 179.8596 -0.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 9413 LenP2D= 30886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00567 0.01051 0.01275 0.01460 0.01542 0.01638 0.01677 0.01871 0.01926 0.02022 0.02047 0.02083 0.02115 0.02149 0.02155 0.02164 0.02173 0.02179 0.02273 0.02431 0.02641 0.03111 0.04390 0.04902 0.06133 0.07142 0.07390 0.11734 0.15113 0.15194 0.15310 0.15932 0.15976 0.16000 0.16085 0.16210 0.19731 0.21450 0.22308 0.22661 0.23762 0.23802 0.23940 0.24638 0.24835 0.24964 0.25008 0.25218 0.25529 0.25623 0.28826 0.31221 0.32120 0.32480 0.33027 0.34158 0.34257 0.34550 0.35167 0.35234 0.35276 0.35367 0.37228 0.41086 0.41203 0.42550 0.42840 0.43836 0.45394 0.45596 0.45923 0.46289 0.46664 0.46806 0.49225 0.50936 0.51317 0.52575 0.54888 0.55922 0.57864 0.62281 0.70681 0.86643 0.89998 0.97776 RFO step: Lambda=-1.94521471D-07. 1 2 0.00075178 0.00000050 0.00000033 0.00000008 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 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 2.64374 2.65900 2.74848 1.90056 2.42192 2.63315 1.88317 2.40920 2.63976 2.53623 2.55185 1.94735 1.94127 2.69254 2.70629 2.80367 2.75232 2.60405 2.65227 2.66055 2.88562 2.69224 2.78007 2.87263 2.72204 2.06456 2.66440 2.06599 2.68752 2.07062 2.08529 2.10736 2.06895 2.09392 1.87468 1.88634 2.09584 2.07069 2.02525 2.18725 2.12367 2.08059 2.07892 2.10230 2.12860 2.05218 2.07365 2.04076 2.16876 2.07573 2.06460 2.14278 2.06248 2.08909 2.13123 2.07125 2.16824 2.04361 2.18257 1.96819 2.13234 2.09450 2.11280 2.07585 2.05113 2.09728 2.13478 2.11993 2.08066 2.08259 2.06549 2.17213 2.04554 1.99878 1.85563 1.93141 1.91004 1.88595 1.87860 2.11105 2.08370 2.08843 2.07229 2.04452 2.16593 -0.02574 3.11096 -0.01389 3.14025 -0.96902 -3.08046 1.16762 0.00174 -3.10895 -0.00342 -3.13954 -0.03788 3.11930 0.01822 -3.13695 -3.12434 0.00367 0.03033 -3.12441 -3.11674 0.01171 3.12223 -0.04827 -0.01402 3.09866 0.05305 -3.08327 -3.10346 0.04340 3.06003 -0.09688 -0.06640 3.05987 -3.13436 -0.00165 0.00205 3.13476 3.12601 -0.01621 -0.00252 3.13844 0.00791 -3.12831 -3.10403 0.04293 0.77706 2.85823 -1.38407 -2.39463 -0.31346 1.72743 -3.10752 0.04887 0.04830 -3.07850 -0.11435 3.05997 3.01215 -0.09672 0.00255 -3.13226 3.13101 -0.00380 3.12689 -0.02195 -0.00601 3.12834 -0.00404 3.13344 3.13820 -0.00751 0.00125 -3.13622 3.13747 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00009 0.00000 0.00005 0.00000 0.00006 0.00001 0.00000 0.00000 0.00001 0.00011 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00009 -0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00015 -0.00010 -0.00003 -0.00002 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00013 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00007 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00005 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00007 -0.00002 -0.00002 0.00005 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00014 -0.00001 0.00008 0.00002 -0.00034 -0.00028 -0.00026 0.00000 -0.00024 -0.00017 -0.00012 0.00010 -0.00006 -0.00027 -0.00027 -0.00014 -0.00014 0.00008 0.00014 0.00003 0.00009 -0.00008 -0.00014 -0.00003 -0.00010 0.00005 -0.00009 0.00020 0.00007 0.00025 0.00023 0.00009 0.00007 -0.00025 -0.00017 -0.00011 -0.00004 -0.00001 -0.00001 -0.00007 -0.00007 -0.00005 -0.00002 0.00002 0.00004 0.00033 0.00025 0.00030 0.00027 0.00019 0.00023 -0.00020 -0.00020 -0.00019 -0.00018 0.00051 0.00025 0.00049 0.00023 0.00017 0.00016 0.00017 0.00015 -0.00001 0.00000 -0.00009 -0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00005 0.00005 0.00002 0.00003 0.00002 0.00013 -0.00011 0.00006 0.00000 -0.00001 0.00017 -0.00005 0.00008 -0.00001 0.00014 0.00003 0.00000 0.00000 -0.00003 0.00019 0.00003 -0.00006 0.00001 -0.00003 0.00014 -0.00012 -0.00005 -0.00006 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00007 -0.00001 0.00006 -0.00003 -0.00020 0.00014 -0.00018 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0.00014 0.00030 0.00000 0.00015 0.00007 0.00002 0.00015 -0.00012 0.00004 -0.00003 -0.00002 0.00021 -0.00002 0.00007 -0.00002 0.00018 0.00003 0.00001 -0.00005 0.00001 0.00020 0.00002 -0.00006 0.00004 -0.00001 0.00018 -0.00005 -0.00005 -0.00005 0.00000 0.00007 0.00000 0.00000 0.00001 0.00004 -0.00008 -0.00001 0.00008 0.00002 -0.00019 0.00014 -0.00019 -0.00006 0.00025 0.00001 -0.00002 0.00001 -0.00017 0.00023 -0.00006 0.00003 -0.00016 0.00013 -0.00011 0.00010 0.00001 0.00000 0.00008 -0.00008 -0.00015 0.00022 -0.00007 -0.00006 -0.00012 0.00019 0.00000 -0.00008 0.00009 0.00001 -0.00011 0.00010 0.00000 -0.00007 0.00007 0.00003 0.00004 -0.00007 0.00009 -0.00005 -0.00018 0.00010 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00029 0.00032 -0.00003 -0.00051 -0.00041 0.00030 0.00013 -0.00030 -0.00046 -0.00032 -0.00017 -0.00022 -0.00032 -0.00029 0.00010 0.00007 -0.00044 0.00012 -0.00047 0.00009 0.00012 0.00030 0.00009 0.00027 0.00001 0.00024 0.00003 0.00026 0.00031 0.00020 0.00034 0.00023 0.00060 0.00037 0.00058 0.00034 -0.00080 -0.00047 -0.00069 -0.00037 -0.00015 -0.00013 -0.00033 -0.00031 -0.00027 -0.00010 -0.00051 -0.00033 -0.00014 -0.00006 0.00000 0.00010 0.00018 0.00024 -0.00030 -0.00091 -0.00009 -0.00069 0.00145 0.00140 0.00122 0.00117 0.00014 -0.00008 0.00068 0.00045 0.00011 0.00034 -0.00021 0.00003 0.00008 -0.00005 0.00007 -0.00006 0.00022 0.00035 0.00004 0.00018 2.64381 2.65901 2.74863 1.90044 2.42197 2.63312 1.88315 2.40941 2.63975 2.53629 2.55183 1.94752 1.94129 2.69255 2.70624 2.80368 2.75252 2.60407 2.65221 2.66059 2.88561 2.69242 2.78002 2.87259 2.72198 2.06456 2.66447 2.06599 2.68752 2.07063 2.08533 2.10729 2.06894 2.09401 1.87470 1.88615 2.09598 2.07050 2.02519 2.18750 2.12368 2.08057 2.07893 2.10214 2.12882 2.05212 2.07368 2.04060 2.16889 2.07562 2.06471 2.14278 2.06249 2.08917 2.13115 2.07109 2.16846 2.04354 2.18251 1.96807 2.13253 2.09449 2.11272 2.07594 2.05114 2.09717 2.13488 2.11993 2.08058 2.08266 2.06553 2.17217 2.04547 1.99887 1.85559 1.93123 1.91014 1.88598 1.87859 2.11102 2.08372 2.08844 2.07200 2.04484 2.16590 -0.02626 3.11055 -0.01359 3.14038 -0.96932 -3.08092 1.16730 0.00156 -3.10917 -0.00374 -3.13982 -0.03778 3.11937 0.01778 -3.13683 -3.12481 0.00376 0.03044 -3.12411 -3.11665 0.01198 3.12224 -0.04804 -0.01399 3.09892 0.05336 -3.08307 -3.10313 0.04363 3.06063 -0.09651 -0.06583 3.06022 -3.13516 -0.00212 0.00136 3.13440 3.12587 -0.01634 -0.00284 3.13813 0.00764 -3.12841 -3.10454 0.04260 0.77692 2.85817 -1.38407 -2.39453 -0.31328 1.72767 -3.10782 0.04796 0.04821 -3.07919 -0.11290 3.06137 3.01337 -0.09554 0.00268 -3.13235 3.13168 -0.00335 3.12700 -0.02160 -0.00622 3.12837 -0.00395 3.13339 3.13827 -0.00757 0.00147 -3.13587 3.13751 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000029 0.004221 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.081142e-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 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 10 11 19 30 18 21 31 21 8 9 14 28 29 11 12 10 13 15 16 17 19 14 21 18 18 22 20 23 20 24 25 26 27 1.399 1.4071 1.4544 1.0057 1.2816 1.3934 0.9965 1.2749 1.3969 1.3421 1.3504 1.0305 1.0273 1.4248 1.4321 1.4836 1.4565 1.378 1.4035 1.4079 1.527 1.4247 1.4711 1.5201 1.4404 1.0925 1.4099 1.0933 1.4222 1.0957 1.1035 1.1152 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 19 21 8 14 14 28 6 6 11 6 6 10 1 1 9 1 1 8 8 8 17 9 9 14 7 7 13 10 10 18 11 11 20 12 12 20 3 3 14 2 2 2 12 12 25 16 16 17 4 4 5 1 2 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 11 30 31 9 28 29 29 11 12 12 10 13 13 9 15 15 8 16 16 17 19 19 14 21 21 13 18 18 18 22 22 20 23 23 20 24 24 14 15 15 12 25 26 25 26 26 17 27 27 5 13 13 119.973 107.4114 108.0792 120.0829 118.642 116.0381 125.32 121.6771 119.2088 119.1133 120.4532 121.9597 117.5814 118.8114 116.927 124.261 118.9307 118.2931 122.7721 118.1717 119.6963 122.1104 118.6737 124.2309 117.09 125.0521 112.7689 122.1742 120.0057 121.0548 118.9376 117.5212 120.165 122.3138 121.4629 119.2128 119.3236 118.3441 124.454 117.2006 114.5215 106.32 110.6614 109.437 108.0568 107.6361 120.9542 119.3872 119.6582 118.7333 117.1423 124.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 10 10 30 30 30 31 31 9 9 8 8 28 28 29 29 6 6 12 12 6 6 11 11 6 6 13 13 6 6 10 10 1 1 9 9 1 1 8 8 8 8 19 19 8 8 8 17 17 17 9 9 21 21 9 9 14 14 7 7 13 13 10 10 22 22 11 11 23 23 12 12 24 1 1 1 1 2 2 2 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 11 11 19 19 19 21 21 8 8 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 14 14 14 14 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 9 15 8 16 12 25 26 5 13 11 12 10 13 13 18 13 18 1 16 1 16 17 19 17 19 1 15 1 15 14 21 14 21 18 22 18 22 20 23 20 23 20 24 20 24 2 25 26 2 25 26 7 18 7 18 4 5 4 5 3 15 3 15 3 14 3 14 17 27 17 27 16 27 16 -1.475 178.2449 -0.7961 179.9228 -55.5208 -176.4972 66.8998 0.0995 -178.1295 -0.1962 -179.8822 -2.1704 178.7227 1.0439 -179.7342 -179.0115 0.2104 1.7376 -179.0153 -178.5762 0.671 178.8908 -2.7658 -0.8033 177.5401 3.0394 -176.6584 -177.8154 2.4867 175.3267 -5.5509 -3.8047 175.3178 -179.5856 -0.0943 0.1175 179.6087 179.1074 -0.9287 -0.1443 179.8196 0.4531 -179.2391 -177.848 2.4597 44.5221 163.7644 -79.3014 -137.202 -17.9597 98.9746 -178.0475 2.8001 2.7674 -176.385 -6.552 175.3234 172.5833 -5.5414 0.1459 -179.4655 179.3934 -0.218 179.1574 -1.2574 -0.3445 179.2407 -0.2313 179.533 179.8057 -0.43 0.0718 -179.6919 179.7637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.1601999999998 AuxInfo=1/0/N:20,17,16,15,19,12,18,11,10,13,14,8,9,21,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,20.1/rA:31OOO1OO1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s6;s1s9;s1s8;s8;s9;s7s13;s10;s11;s12;s3s14s15;s2s12;s16s17;s4s5s13;s15;s16;s17;s19;s19;s20;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.480452 0.000000 4.689664 8.586343 0.000000 5.581708 5.577168 5.360204 0.000000 5.734946 4.940281 5.515007 2.286988 0.000000 2.860686 3.379254 5.397040 3.388457 3.443853 0.000000 5.646431 7.701550 2.693282 3.406251 3.465297 4.862200 0.000000 2.420079 3.194068 6.179340 4.710673 4.786772 1.402929 6.095047 0.000000 2.480530 4.594032 4.097245 3.216437 3.323164 1.299815 3.794571 2.312883 0.000000 1.386465 5.572012 3.547313 4.505291 4.657915 2.438696 4.260279 2.740512 1.484667 0.000000 1.372576 4.402794 5.883308 5.636755 5.758407 2.448131 6.410017 1.397958 2.744122 2.354124 0.000000 3.678749 2.346328 7.560249 5.417807 5.454036 2.418060 7.279332 1.398815 3.586510 4.138772 2.407433 0.000000 3.820946 5.395815 3.572896 2.300726 2.377077 2.428596 2.436611 3.708764 1.497444 2.549702 4.239813 4.846654 0.000000 4.289015 6.695157 2.383727 3.097191 3.202819 3.654225 1.368840 4.802173 2.489295 2.902860 5.046370 6.046924 1.347319 0.000000 2.353206 6.816370 2.336458 4.944426 5.114030 3.632868 3.745448 4.072115 2.448082 1.332057 3.579055 5.470624 2.860748 2.553448 0.000000 2.364064 4.895077 7.052912 6.951446 7.073981 3.723612 7.781566 2.431160 4.139453 3.621729 1.395710 2.790500 5.635493 6.414100 4.716665 0.000000 4.152329 3.165591 8.504358 6.773151 6.826346 3.700578 8.512588 2.426317 4.738988 4.970888 2.780615 1.396266 6.104517 7.228244 6.275766 2.413598 0.000000 3.722997 7.375658 1.228923 4.419199 4.571825 4.168490 2.394726 4.988479 2.868793 2.453448 4.807029 6.357960 2.452181 1.495907 1.471700 6.053968 7.347727 0.000000 4.936298 1.421343 8.249469 5.095158 5.063714 2.852441 7.475343 2.516750 4.152226 5.093717 3.788134 1.494842 5.081819 6.400372 6.387047 4.285044 2.487821 7.020923 0.000000 3.643854 4.387309 8.283836 7.440168 7.532702 4.207738 8.731828 2.804994 4.959477 4.765411 2.411456 2.417918 6.434240 7.384839 5.962484 1.393388 1.394140 7.218483 3.775290 0.000000 5.045837 5.106249 4.814768 1.345050 1.210138 2.881127 2.900192 4.283997 2.567282 3.903501 5.167888 5.108784 1.478358 2.432375 4.338562 6.528288 6.479865 3.812776 4.900778 7.088352 0.000000 2.594910 7.618839 2.573197 5.998499 6.180665 4.538502 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:20,17,16,15,19,12,18,11,10,13,14,8,9,21,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,20.1/rA:31OOO1OO1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s6;s1s9;s1s8;s8;s9;s7s13;s10;s11;s12;s3s14s15;s2s12;s16s17;s4s5s13;s15;s16;s17;s19;s19;s20;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.279090 0.000000 4.775588 8.057011 0.000000 5.289352 2.913724 6.108606 0.000000 6.196229 5.207341 5.091518 2.296718 0.000000 2.839623 2.736303 5.552915 2.683780 4.267282 0.000000 5.569381 6.840388 2.653812 4.264940 2.618042 4.899225 0.000000 2.439204 3.002914 6.338752 3.970446 5.663704 1.396902 6.118341 0.000000 2.481733 3.942662 4.213018 2.929677 3.758951 1.342114 3.752753 2.373205 0.000000 1.399008 5.133646 3.634794 4.400700 4.941723 2.453746 4.171250 2.795550 1.483636 0.000000 1.407080 4.384712 6.036308 5.128991 6.513935 2.464117 6.421835 1.424831 2.818332 2.429816 0.000000 3.743718 2.508117 7.750744 4.483216 6.495793 2.440234 7.337983 1.432106 3.671396 4.227499 2.463056 0.000000 3.788570 4.514238 3.712535 2.444625 2.427464 2.447844 2.462325 3.726785 1.456466 2.514650 4.273348 4.887713 0.000000 4.228016 5.930645 2.409000 3.722737 2.844826 3.717698 1.350381 4.849598 2.478353 2.829018 5.077916 6.130791 1.424674 0.000000 2.366894 6.400680 2.409623 5.230554 5.192672 3.729332 3.698435 4.172282 2.530215 1.378006 3.663334 5.603732 2.938168 2.527347 0.000000 2.412850 5.192685 7.187905 6.406821 7.902393 3.758555 7.790206 2.482936 4.221773 3.697481 1.403521 2.882242 5.676480 6.441330 4.778847 0.000000 4.197049 3.711823 8.666310 5.883659 7.874745 3.711191 8.549899 2.436583 4.809576 5.040762 2.790091 1.407902 6.134800 7.286094 6.371710 2.464397 0.000000 3.699568 6.803199 1.281627 5.015444 4.364721 4.272997 2.392326 5.076776 2.933661 2.441115 4.869774 6.481144 2.578166 1.520131 1.440439 6.096022 7.432666 0.000000 4.997554 1.454435 8.421635 3.951829 6.160548 2.872925 7.525312 2.559180 4.213608 5.163750 3.861775 1.527006 5.099206 6.479324 6.515247 4.408621 2.568944 7.143118 0.000000 3.688582 4.898855 8.427838 6.708069 8.489287 4.223584 8.749267 2.826768 5.031747 4.835276 2.405534 2.468792 6.465334 7.421363 6.035346 1.409941 1.422173 7.274446 3.879828 0.000000 5.062773 4.151268 4.877716 1.393403 1.274894 2.997615 2.878020 4.392849 2.587704 3.901748 5.275100 5.248966 1.471149 2.470402 4.405960 6.653585 6.616900 3.894676 5.023256 7.217125 0.000000 2.593896 7.278198 2.696022 6.300286 6.261984 4.607971 4.575837 4.804907 3.519302 2.155396 3.998595 6.209301 4.030606 3.524734 1.092516 4.868757 6.785922 2.188915 7.275134 6.226828 5.497934 0.000000 2.636290 6.253724 7.245292 7.291285 8.613601 4.632522 8.203212 3.466199 4.863344 4.032174 2.169609 3.975342 6.285343 6.858523 4.869977 1.093275 3.467744 6.276381 5.501522 2.197992 7.397806 4.711897 0.000000 5.292635 4.004835 9.728778 6.507650 8.614923 4.599847 9.490560 3.432351 5.784338 6.113700 3.885657 2.165323 7.046859 8.259613 7.455033 3.448008 1.095726 8.484312 2.775315 2.179343 7.383675 7.881525 4.366162 0.000000 5.860348 2.057927 9.479132 4.860911 7.122693 3.927511 8.584588 3.448971 5.267722 6.155987 4.616080 2.161226 6.161326 7.547551 7.522261 4.902013 2.669698 8.198248 1.103490 4.084715 6.021357 8.237441 5.980156 2.432270 0.000000 5.299709 2.122161 8.482973 4.018974 6.089753 3.115731 7.503016 2.974793 4.381796 5.375160 4.253436 2.151972 5.161492 6.515063 6.677008 4.849373 3.132180 7.228394 1.115168 4.375633 5.025506 7.459907 5.916802 3.309724 1.790794 0.000000 4.575920 5.830818 9.349926 7.782489 9.583652 5.318270 9.801694 3.921502 6.104962 5.811762 3.401734 3.451931 7.545767 8.465661 6.942491 2.168313 2.182243 8.236533 4.749923 1.094839 8.311131 7.020343 2.531792 2.500553 4.766999 5.230963 0.000000 6.210190 6.659045 3.683030 3.873364 1.847164 5.072790 1.030491 6.394450 4.110716 4.821464 6.900491 7.490174 2.675466 2.054137 4.561911 8.296892 8.782625 3.351965 7.467669 9.137435 2.520247 5.506052 8.813289 9.655255 8.498988 7.406975 10.214737 0.000000 6.003127 7.806163 2.166056 5.285301 3.594410 5.732815 1.027274 6.868652 4.500591 4.637439 7.006492 8.152957 3.350643 2.024031 3.870954 8.329099 9.304142 2.437108 8.443981 9.385046 3.901916 4.562633 8.628475 10.282706 9.510428 8.424835 10.407928 1.827906 0.000000 4.693998 1.005735 7.097580 2.041967 4.297856 1.958625 5.840367 2.643199 3.045544 4.343452 4.018139 2.655094 3.515332 4.935016 5.548783 5.047537 4.017376 5.854706 2.000574 5.025958 3.185102 6.481033 6.060441 4.532651 2.887458 2.416937 6.046745 5.680588 6.805706 0.000000 6.285628 3.314910 6.817940 0.996529 2.321817 3.644560 4.710860 4.880373 3.915021 5.380130 6.091156 5.234659 3.274943 4.413585 6.148589 7.338821 6.628621 5.805592 4.472451 7.552437 1.948454 7.229016 8.249339 7.150598 5.264163 4.482436 8.609824 4.120551 5.732414 2.644904 0.000000 0.5182312 0.2382365 0.1642164 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 9413 LenP2D= 30912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.86D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.42509454216 -1023.42686372636 -0.001769184197 -1023.05666341616 0.370200310193 -1023.42256857572 -0.365905159562 -1023.74881022131 -0.326241645590 -1023.78754985643 -0.038739635118 -1023.81723661098 -0.029686754543 -1023.82078044477 -0.003543833795 -1023.82126087573 -0.000480430963 -1023.82140654328 -0.000145667549 -1023.82141416741 -0.000007624128 -1023.82141623217 -0.000002064763 -1023.82129258061 0.000123651565 -1023.82128807073 0.000004509875 -1023.82129347438 -0.000005403642 -1023.82129335228 0.000000122102 -1023.82129351239 -0.000000160114 -1023.82129352221 -0.000000009821 -1023.82129352246 -0.000000000252 -1023.82129352249 -0.000000000027 -1023.82129352250 -0.000000000012 -1023.82129352 21 1.020684650737e+03 -5.642964281406e+03 1.974078994809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15232473e-01 1.45765140e-01 -9.47633651e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012534633 -0.009931975 0.001005106 0.016741050 0.023596521 0.024802790 -0.063106298 -0.028649529 0.003345397 -0.003718429 0.009296182 -0.034945915 -0.002223316 0.047603219 0.044149940 0.025956159 0.023165142 -0.001121378 0.006174079 0.010643799 -0.001465595 -0.014143619 0.011501697 -0.001156788 -0.051482444 -0.004327436 0.002084591 0.009270740 0.024596424 -0.001964356 0.023363840 -0.011392574 0.001021461 0.016239474 0.009613218 -0.014745730 0.052145293 -0.007370421 -0.001712043 -0.028939922 -0.028718530 0.003140084 -0.031548817 -0.013067836 0.001636077 -0.000255720 -0.013503774 0.000593274 0.004854046 0.004652777 -0.000883973 0.057886673 0.008420678 -0.001490607 -0.005582102 -0.000892350 -0.019089003 0.006508302 -0.007354185 0.001545045 0.013985087 -0.047120624 -0.008800942 -0.002298526 -0.005443390 0.000407228 -0.003559910 -0.005333571 0.000334456 0.002813826 0.005341482 -0.000604686 0.006386881 0.001052911 0.002557598 -0.007464884 -0.002096510 -0.006581550 0.004567553 -0.003820398 -0.000114139 -0.004195046 0.004355809 0.000476196 -0.002939737 -0.007798620 0.000549141 -0.013483865 -0.001658598 0.009581793 0.000584266 0.014640459 -0.002553474 0.063106298 0.018417422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.87421244557 -1023.87424414453 -0.000031698957 -1023.87424367066 0.000000473864 -1023.87424415608 -0.000000485413 -1023.87424430958 -0.000000153504 -1023.87424437742 -0.000000067844 -1023.87424437887 -0.000000001445 -1023.87424437903 -0.000000000159 -1023.87424437907 -0.000000000042 -1023.87424437903 0.000000000045 -1023.87424438 10 1.019277015363e+03 -5.636169277244e+03 1.971539650838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.865103 -18.821100 -18.775967 -18.765939 -18.729340 -14.044958 -14.037313 -10.053651 -10.019580 -10.005103 -10.005021 -9.998126 -9.997689 -9.973306 -9.951384 -9.946986 -9.940645 -9.940200 -9.937836 -9.932689 -9.930592 -1.051079 -1.028769 -0.961079 -0.943315 -0.908677 -0.893490 -0.878716 -0.820090 -0.780770 -0.742454 -0.714139 -0.707816 -0.645374 -0.639320 -0.626869 -0.613580 -0.574109 -0.565120 -0.548008 -0.528514 -0.511296 -0.495606 -0.483530 -0.459125 -0.453274 -0.447384 -0.444128 -0.436686 -0.426807 -0.416083 -0.412499 -0.404162 -0.394431 -0.387498 -0.377292 -0.368386 -0.362844 -0.357958 -0.354769 -0.346295 -0.344188 -0.340968 -0.322650 -0.286888 -0.283943 -0.279751 -0.251771 -0.249706 -0.230906 -0.227918 -0.224393 -0.213203 -0.198559 -0.148039 -0.096227 -0.071031 -0.060026 -0.016259 -0.007937 0.023469 0.034955 0.069819 0.075774 0.083115 0.092500 0.107632 0.110291 0.110944 0.115204 0.125100 0.131115 0.142613 0.144666 0.152187 0.163451 0.171832 0.172848 0.186809 0.187135 0.198062 0.211821 0.220012 0.221227 0.235633 0.242164 0.248040 0.250685 0.254145 0.258546 0.262468 0.271781 0.285255 0.288692 0.292602 0.303049 0.306285 0.319787 0.326039 0.328137 0.333066 0.339967 0.347842 0.348681 0.359904 0.367920 0.369733 0.371843 0.374966 0.380685 0.386258 0.395920 0.399818 0.408165 0.411576 0.416261 0.422064 0.431198 0.442274 0.461230 0.471248 0.477937 0.482939 0.491224 0.512852 0.515127 0.516013 0.538842 0.568164 0.579973 0.583580 0.593201 0.601287 0.607739 0.615278 0.626200 0.636118 0.662967 0.675012 0.683168 0.692373 0.704412 0.711818 0.734419 0.759123 0.763801 0.789212 0.800825 0.807454 0.816604 0.842125 0.856318 0.864198 0.864588 0.876441 0.906531 0.911677 0.927869 0.938273 0.957249 0.967217 0.980509 0.984762 1.003873 1.023340 1.026711 1.065483 1.088278 1.092894 1.114276 1.123076 1.148979 1.152411 1.166368 1.189094 1.233897 1.241476 1.260261 1.292934 1.336139 1.395051 1.425990 1.449791 1.523510 1.613375 1.701352 1.708048 1.729842 1.772638 22.221542 22.301695 22.478546 22.513978 22.532085 22.558672 22.573220 22.595868 22.616109 22.650250 22.658841 22.679345 22.740289 22.765254 31.466980 31.549857 41.462177 41.500827 41.535900 41.551739 41.553849 29.114676 29.115659 29.117373 29.117485 29.118148 22.044512 22.044434 15.956995 15.954824 15.955222 15.954085 15.954448 15.953814 15.952666 15.953076 15.958768 15.953658 15.955953 15.954204 15.952051 15.954669 2.535011 2.488229 2.497322 2.796541 2.255519 2.218356 2.095876 1.614739 1.621479 1.752549 1.751417 1.771124 1.883907 1.752289 1.671996 1.750835 1.712757 1.579627 1.560918 1.684516 1.571204 1.721382 1.703012 1.431147 1.623179 1.344787 1.657921 1.525469 1.789400 1.481668 1.909744 1.261270 1.672869 1.427346 1.773612 1.733522 2.018187 1.743114 1.986664 1.527693 1.526136 1.738507 1.667459 1.666919 1.902085 2.097148 1.991733 1.977954 2.065760 2.321307 1.825190 1.665006 2.258388 1.959330 1.956897 1.665847 1.576017 1.935422 2.065365 2.446482 1.691984 1.969893 1.692195 1.633547 1.995038 1.784298 1.698364 1.486207 1.416244 2.013863 2.072964 1.702481 1.854833 1.791951 1.895856 1.382431 1.708517 1.558568 1.820965 1.711722 1.900167 1.416682 1.312973 1.433573 2.109692 1.509700 1.794541 1.551104 1.792759 1.628412 1.523899 1.721206 1.546631 1.816181 2.103019 1.714321 1.925658 1.957232 1.914692 1.630953 1.490472 1.914692 1.749604 1.816850 2.179643 1.852854 2.045712 1.724451 2.194682 1.860691 2.230787 2.284855 1.617360 1.872952 1.982123 2.539935 2.666914 2.606070 2.110770 2.204968 1.849505 1.705828 2.030868 2.644703 1.965095 2.302682 2.865923 2.380643 2.353502 2.046148 3.102986 2.622507 2.139044 2.669973 2.066169 2.498440 2.689235 2.728468 2.380299 2.487785 2.388350 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85933 0.94813 0.90611 0.98688 1.21403 1.24049 0.14677 0.36233 0.44647 1.13232 0.85950 0.94074 0.91896 1.02531 1.21082 1.20986 0.24509 0.47980 0.45623 1.13255 0.85914 0.97422 0.88031 1.10391 1.26304 0.99135 0.27901 0.39832 0.37313 1.13236 0.85935 0.95304 0.89550 1.15546 1.02286 1.27015 0.38929 0.24104 0.51120 1.13249 0.85923 0.96592 0.87400 1.08961 1.23818 1.05806 0.27944 0.41770 0.41312 1.15970 0.83025 0.87887 0.78265 0.92498 1.16365 0.84464 -0.12963 0.32100 0.28919 1.15913 0.83119 0.82859 0.77749 0.98025 1.04831 1.10525 0.17518 0.24654 0.46380 1.17428 0.81389 0.75803 0.37939 0.89129 0.89396 0.83031 -0.03032 0.08254 0.23019 1.17434 0.81383 0.76231 0.43748 0.91153 0.88611 0.78659 -0.06700 0.08823 0.20180 1.17446 0.81381 0.78060 0.30196 0.81602 0.90508 0.80543 -0.08731 -0.02682 0.19724 1.17440 0.81383 0.77822 0.28348 0.80445 0.90922 0.83417 -0.08401 0.00408 0.19806 1.17442 0.81380 0.76162 0.42998 0.91125 0.91821 0.74312 -0.16804 -0.11839 0.19454 1.17415 0.81397 0.73383 0.47567 0.89363 0.86949 0.89979 -0.16649 -0.08114 0.27202 1.17447 0.81376 0.76722 0.44339 0.88113 0.92557 0.73241 -0.07339 0.02547 0.17954 1.17426 0.81405 0.74340 0.59487 0.89440 0.95377 0.81073 0.12994 0.18058 0.24578 1.17432 0.81411 0.74889 0.56767 0.90097 0.94812 0.78935 0.03604 0.16503 0.23749 1.17437 0.81405 0.75089 0.57193 0.93706 0.91279 0.76781 0.14522 0.10092 0.24507 1.17451 0.81387 0.78602 0.32158 0.89228 0.88810 0.73048 0.06477 0.09895 0.19205 1.17436 0.81416 0.73706 0.66263 0.88421 0.83680 0.88364 0.18839 0.11945 0.16172 1.17443 0.81413 0.75875 0.53395 0.93556 0.91842 0.74160 0.08764 0.00244 0.23317 1.17460 0.81382 0.80021 0.23557 0.80042 0.90318 0.74262 0.07452 0.11978 0.17094 0.50459 0.20559 0.50954 0.22370 0.51400 0.24192 0.51589 0.26772 0.51025 0.28240 0.51416 0.24558 0.46217 0.14717 0.47485 0.16960 0.45637 0.09731 0.46777 0.13909 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 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.242843 -0.478628 -0.254977 -0.430263 -0.327770 -0.065297 -0.615746 -0.023565 0.004788 0.319534 0.284109 0.339492 0.115078 0.130441 -0.541781 -0.381987 -0.420118 0.037375 -0.462405 -0.200101 0.164338 0.289822 0.266758 0.244077 0.216387 0.207351 0.240256 0.390660 0.355547 0.446323 0.393146 0.00000 1.02412425e+00 -5.14347288e-01 -4.61578304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6031 -1.3073 -1.1732 3.1403 -109.0594 -125.3596 -122.5192 -16.1549 -3.7737 -3.1073 9.9200 -6.3802 -3.5398 -16.1549 -3.7737 -3.1073 96.2125 -20.1646 2.9638 33.5827 10.8902 -11.9041 -5.1915 -1.4217 -5.7814 -16.1434 -4787.4933 -2314.6721 -157.6458 -232.6456 72.1642 -153.6307 15.5916 102.0552 34.2378 -1479.6403 -986.2259 -441.6853 -4.4509 9.9905 16.9711 0 -1023.8742444 4.34E-9 3.129E-5 7.3752836,-4.7435332,-2.6317504,-12.0107396,-2.8056474,-2.3102009 C01 [X(C14H10N2O5)] 1.0241242 -0.5143473 -0.4615783 @ -0.000020368 -0.000003328 0.000013290 -0.000054637 -0.000007891 -0.000007439 -0.000019222 -0.000017299 -0.000009983 -0.000050754 0.000058807 -0.000002456 -0.000075583 0.000052591 0.000011614 0.000074054 -0.000048639 0.000001725 -0.000033029 -0.000059677 -0.000010519 -0.000002819 0.000007800 0.000005353 -0.000012402 -0.000033032 0.000006712 0.000020934 0.000033259 -0.000008641 0.000045846 -0.000028951 -0.000004342 -0.000025364 -0.000002453 -0.000028548 -0.000016781 0.000104087 -0.000028076 0.000000964 -0.000059395 0.000030934 -0.000038888 -0.000009636 -0.000021147 -0.000020404 0.000016925 0.000000559 0.000011226 -0.000005003 0.000008752 0.000007999 0.000031422 0.000025658 0.000025564 -0.000026153 0.000018488 0.000021987 0.000009862 -0.000003249 0.000100111 -0.000103476 -0.000007602 0.000020513 -0.000000964 -0.000007643 -0.000006795 0.000001997 0.000006196 -0.000003842 0.000008203 -0.000006271 0.000011913 0.000009330 -0.000010789 -0.000001623 0.000004289 0.000014870 -0.000000996 0.000005240 0.000006026 0.000022331 0.000060342 -0.000009121 0.000005874 -0.000019959 0.000000697 0.000023108 0.000029318 0.000015330 -0.000008917 -0.000007617 -0.000000377 276.1601999999998 AuxInfo=1/0/N:20,17,16,15,19,12,18,11,10,13,14,8,9,21,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,20.1/rA:31OOO1OO1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s6;s1s9;s1s8;s8;s9;s7s13;s10;s11;s12;s3s14s15;s2s12;s16s17;s4s5s13;s15;s16;s17;s19;s19;s20;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000072626 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:20,17,16,15,19,12,18,11,10,13,14,8,9,21,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,20.1/rA:31OOO1OO1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s6;s1s9;s1s8;s8;s9;s7s13;s10;s11;s12;s3s14s15;s2s12;s16s17;s4s5s13;s15;s16;s17;s19;s19;s20;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17249.inp" -scrdir="/scratch/" chk=000072626-Freq.chk nprocshared=4 mem=3GB #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 000072626 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000116 0.000037 0.005314 0.001597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.289134e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.4783143993 230 544 230 74 74 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 31 31 31 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 0 276.1601999999998 AuxInfo=1/0/N:20,17,16,15,19,12,18,11,10,13,14,8,9,21,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,20.1/rA:31OOO1OO1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s6;s1s9;s1s8;s8;s9;s7s13;s10;s11;s12;s3s14s15;s2s12;s16s17;s4s5s13;s15;s16;s17;s19;s19;s20;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.279090 0.000000 4.775589 8.057011 0.000000 5.289352 2.913724 6.108606 0.000000 6.196229 5.207342 5.091518 2.296718 0.000000 2.839623 2.736303 5.552914 2.683780 4.267282 0.000000 5.569382 6.840389 2.653813 4.264940 2.618041 4.899225 0.000000 2.439203 3.002914 6.338752 3.970446 5.663704 1.396903 6.118342 0.000000 2.481733 3.942661 4.213018 2.929676 3.758951 1.342113 3.752754 2.373204 0.000000 1.399009 5.133646 3.634794 4.400699 4.941723 2.453745 4.171250 2.795549 1.483636 0.000000 1.407080 4.384713 6.036308 5.128991 6.513935 2.464117 6.421836 1.424831 2.818333 2.429817 0.000000 3.743717 2.508117 7.750745 4.483216 6.495793 2.440234 7.337984 1.432107 3.671396 4.227499 2.463057 0.000000 3.788570 4.514238 3.712535 2.444625 2.427463 2.447844 2.462325 3.726786 1.456466 2.514650 4.273349 4.887714 0.000000 4.228016 5.930645 2.409000 3.722737 2.844826 3.717698 1.350381 4.849597 2.478353 2.829018 5.077917 6.130791 1.424674 0.000000 2.366894 6.400680 2.409623 5.230554 5.192672 3.729332 3.698436 4.172282 2.530216 1.378006 3.663334 5.603732 2.938168 2.527347 0.000000 2.412850 5.192686 7.187905 6.406821 7.902393 3.758555 7.790206 2.482936 4.221773 3.697481 1.403521 2.882242 5.676480 6.441330 4.778847 0.000000 4.197049 3.711823 8.666310 5.883659 7.874745 3.711192 8.549899 2.436583 4.809576 5.040762 2.790091 1.407902 6.134801 7.286094 6.371710 2.464397 0.000000 3.699568 6.803199 1.281627 5.015444 4.364721 4.272997 2.392327 5.076776 2.933662 2.441115 4.869774 6.481144 2.578166 1.520132 1.440439 6.096021 7.432666 0.000000 4.997554 1.454435 8.421635 3.951829 6.160549 2.872925 7.525312 2.559180 4.213608 5.163750 3.861775 1.527006 5.099206 6.479324 6.515247 4.408622 2.568944 7.143118 0.000000 3.688582 4.898855 8.427838 6.708069 8.489288 4.223585 8.749268 2.826768 5.031748 4.835277 2.405535 2.468792 6.465336 7.421364 6.035346 1.409942 1.422174 7.274447 3.879828 0.000000 5.062773 4.151268 4.877716 1.393402 1.274894 2.997615 2.878020 4.392849 2.587704 3.901748 5.275100 5.248967 1.471149 2.470402 4.405960 6.653585 6.616900 3.894677 5.023256 7.217126 0.000000 2.593896 7.278198 2.696022 6.300285 6.261983 4.607971 4.575838 4.804907 3.519302 2.155396 3.998595 6.209301 4.030606 3.524734 1.092516 4.868756 6.785922 2.188914 7.275133 6.226829 5.497934 0.000000 2.636289 6.253724 7.245292 7.291285 8.613601 4.632521 8.203212 3.466198 4.863344 4.032175 2.169608 3.975342 6.285344 6.858522 4.869977 1.093274 3.467745 6.276381 5.501522 2.197992 7.397806 4.711897 0.000000 5.292635 4.004835 9.728778 6.507650 8.614924 4.599848 9.490560 3.432351 5.784338 6.113700 3.885656 2.165323 7.046859 8.259612 7.455033 3.448008 1.095726 8.484312 2.775315 2.179343 7.383675 7.881525 4.366162 0.000000 5.860348 2.057927 9.479132 4.860912 7.122694 3.927512 8.584588 3.448972 5.267722 6.155988 4.616081 2.161226 6.161327 7.547551 7.522261 4.902014 2.669698 8.198249 1.103490 4.084715 6.021358 8.237442 5.980156 2.432271 0.000000 5.299709 2.122161 8.482973 4.018974 6.089753 3.115732 7.503017 2.974793 4.381795 5.375159 4.253436 2.151972 5.161492 6.515063 6.677008 4.849373 3.132179 7.228394 1.115168 4.375633 5.025506 7.459907 5.916802 3.309725 1.790795 0.000000 4.575921 5.830818 9.349926 7.782490 9.583653 5.318271 9.801695 3.921502 6.104963 5.811762 3.401734 3.451932 7.545767 8.465661 6.942491 2.168313 2.182243 8.236533 4.749923 1.094839 8.311132 7.020343 2.531793 2.500553 4.766999 5.230963 0.000000 6.210191 6.659045 3.683030 3.873364 1.847164 5.072790 1.030491 6.394450 4.110716 4.821464 6.900492 7.490174 2.675466 2.054138 4.561912 8.296893 8.782626 3.351966 7.467669 9.137436 2.520247 5.506052 8.813289 9.655255 8.498988 7.406975 10.214738 0.000000 6.003127 7.806164 2.166056 5.285301 3.594410 5.732814 1.027274 6.868652 4.500591 4.637438 7.006493 8.152957 3.350643 2.024031 3.870954 8.329098 9.304142 2.437109 8.443981 9.385046 3.901916 4.562632 8.628475 10.282705 9.510428 8.424835 10.407928 1.827906 0.000000 4.693998 1.005735 7.097580 2.041967 4.297856 1.958625 5.840367 2.643199 3.045544 4.343451 4.018139 2.655094 3.515331 4.935016 5.548783 5.047537 4.017376 5.854706 2.000574 5.025958 3.185102 6.481033 6.060441 4.532652 2.887459 2.416937 6.046745 5.680588 6.805706 0.000000 6.285628 3.314910 6.817941 0.996529 2.321817 3.644561 4.710860 4.880373 3.915021 5.380131 6.091157 5.234660 3.274943 4.413586 6.148590 7.338822 6.628621 5.805593 4.472451 7.552438 1.948454 7.229016 8.249339 7.150598 5.264163 4.482436 8.609824 4.120551 5.732414 2.644904 0.000000 C14H10N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:20,17,16,15,19,12,18,11,10,13,14,8,9,21,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,20.1/rA:31OOO1OO1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s6;s1s9;s1s8;s8;s9;s7s13;s10;s11;s12;s3s14s15;s2s12;s16s17;s4s5s13;s15;s16;s17;s19;s19;s20;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5182311 0.2382365 0.1642163 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 9413 LenP2D= 30912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.86D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1023.49277435403 -1023.48702009665 0.005754257374 -1023.57237173417 -0.085351637515 -1022.23452716443 1.337844569742 -1023.80409235252 -1.569565188091 -1023.82450451235 -0.020412159837 -1023.87173459728 -0.047230084928 -1023.87395399587 -0.002219398591 -1023.87416344927 -0.000209453401 -1023.87429017813 -0.000126728854 -1023.87430470303 -0.000014524904 -1023.87430826417 -0.000003561141 -1023.87425225302 0.000056011149 -1023.87425029062 0.000001962402 -1023.87425261406 -0.000002323442 -1023.87425269915 -0.000000085085 -1023.87425288785 -0.000000188700 -1023.87425291143 -0.000000023580 -1023.87425291188 -0.000000000457 -1023.87425291191 -0.000000000029 -1023.87425291191 0.000000000005 -1023.87425291 21 1.019276968331e+03 -5.636169112526e+03 1.971539576883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035339. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 3.69D+03 5.45D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 1.67D+03 8.47D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 5.75D+00 2.77D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 5.94D-03 6.48D-03. 88 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 1.61D-06 9.61D-05. 24 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 1.82D-10 1.57D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 2.23D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.527 -10.639 209.237 -0.859 3.831 74.781 1263.172 -128.457 447.155 -0.380 10.146 117.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2475.200S Wed Jun 7 16:01:04 2017 -18.86511 -18.82110 -18.77596 -18.76594 -18.72934 -14.04496 -14.03732 -10.05365 -10.01958 -10.00510 -10.00502 -9.99813 -9.99769 -9.97330 -9.95139 -9.94698 -9.94065 -9.94020 -9.93784 -9.93269 -9.93059 -1.05108 -1.02877 -0.96108 -0.94331 -0.90868 -0.89349 -0.87872 -0.82009 -0.78077 -0.74245 -0.71414 -0.70782 -0.64537 -0.63932 -0.62687 -0.61358 -0.57411 -0.56512 -0.54801 -0.52851 -0.51130 -0.49561 -0.48353 -0.45913 -0.45327 -0.44739 -0.44413 -0.43669 -0.42681 -0.41608 -0.41250 -0.40416 -0.39443 -0.38750 -0.37729 -0.36839 -0.36284 -0.35796 -0.35477 -0.34630 -0.34419 -0.34097 -0.32265 -0.28689 -0.28394 -0.27975 -0.25177 -0.24971 -0.23091 -0.22792 -0.22439 -0.21320 -0.19856 -0.14804 -0.09623 -0.07103 -0.06002 -0.01626 -0.00794 0.02347 0.03496 0.06982 0.07578 0.08312 0.09250 0.10763 0.11029 0.11094 0.11520 0.12510 0.13112 0.14261 0.14467 0.15219 0.16345 0.17183 0.17285 0.18681 0.18713 0.19806 0.21182 0.22002 0.22126 0.23564 0.24216 0.24805 0.25069 0.25415 0.25854 0.26246 0.27177 0.28525 0.28870 0.29261 0.30304 0.30629 0.31979 0.32604 0.32814 0.33307 0.33997 0.34784 0.34868 0.35990 0.36792 0.36973 0.37184 0.37496 0.38068 0.38624 0.39593 0.39981 0.40816 0.41158 0.41625 0.42207 0.43119 0.44227 0.46123 0.47125 0.47794 0.48293 0.49122 0.51285 0.51512 0.51602 0.53884 0.56815 0.57996 0.58357 0.59320 0.60130 0.60774 0.61528 0.62622 0.63612 0.66297 0.67501 0.68315 0.69237 0.70441 0.71181 0.73442 0.75911 0.76379 0.78923 0.80084 0.80745 0.81661 0.84213 0.85633 0.86421 0.86458 0.87645 0.90654 0.91167 0.92786 0.93830 0.95725 0.96722 0.98051 0.98476 1.00387 1.02336 1.02673 1.06548 1.08829 1.09289 1.11427 1.12310 1.14898 1.15242 1.16637 1.18908 1.23391 1.24147 1.26026 1.29294 1.33614 1.39506 1.42600 1.44979 1.52351 1.61337 1.70135 1.70805 1.72984 1.77263 22.22154 22.30170 22.47855 22.51398 22.53209 22.55867 22.57322 22.59587 22.61611 22.65025 22.65884 22.67935 22.74029 22.76525 31.46698 31.54985 41.46218 41.50082 41.53590 41.55174 41.55385 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 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.242811 -0.478625 -0.254970 -0.430254 -0.327785 -0.065367 -0.615742 -0.023395 0.004756 0.319478 0.283975 0.339483 0.115104 0.130473 -0.541771 -0.381999 -0.420104 0.037350 -0.462429 -0.200079 0.164347 0.289827 0.266766 0.244083 0.216396 0.207355 0.240255 0.390660 0.355548 0.446338 0.393139 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 20 21 O O O O O N N C C C C C C C C C C C C C C -0.242811 -0.032287 -0.254970 -0.037116 -0.327785 -0.065367 0.130465 -0.023395 0.004756 0.319478 0.283975 0.339483 0.115104 0.130473 -0.251944 -0.115233 -0.176021 0.037350 -0.038678 0.040176 0.164347 0.00000 -1.04716697e+00 -4.87271297e-01 4.38736116e-01 3.99527202e+02 -1.06386831e+01 2.09236935e+02 -8.58843541e-01 3.83055976e+00 7.47809253e+01 -5.3696 -0.0004 0.0002 0.0005 2.6471 5.8341 38.4845 51.6335 78.1417 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 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 38.4566 51.6263 78.1415 95.7323 125.5030 137.2222 153.4492 181.4260 208.5044 229.9346 271.4486 277.2298 297.9562 339.7140 353.6108 374.1729 380.4424 410.4543 422.9865 440.2234 480.7451 484.5970 509.7419 534.9619 549.9505 571.1770 602.3905 608.1858 623.7103 682.5306 685.3367 700.1361 712.8290 728.1664 752.3619 761.1443 766.6586 775.0239 785.8442 838.4510 841.0970 862.4577 870.4280 894.6540 938.7832 966.3970 973.8520 977.2716 1015.8049 1050.2910 1064.1099 1145.6549 1156.7981 1172.3767 1191.6007 1205.8479 1224.0308 1246.0551 1269.0291 1294.8342 1321.5216 1334.0868 1359.6353 1385.9312 1406.4144 1411.5876 1427.6247 1453.6009 1469.8552 1474.0925 1487.7404 1540.5276 1569.9227 1581.5570 1591.6436 1606.5686 1635.1154 2909.2687 3056.5847 3136.4560 3157.2028 3178.6733 3184.1153 3310.1762 3343.3893 3503.6764 3521.8367 6.8452 7.5637 7.4187 4.5995 8.7477 7.2635 4.3166 5.7425 7.0368 4.1363 6.6110 6.0775 6.6537 7.4447 5.5571 3.7207 7.0144 8.1937 6.9038 6.2968 6.2925 4.4095 4.8530 3.9096 5.4458 8.2160 4.1296 1.4460 4.4638 6.8850 4.8699 5.3308 3.1883 1.8104 2.1169 1.4323 6.4625 3.3960 1.4776 1.1794 4.3677 1.6066 4.4701 1.4012 5.8396 1.8412 3.4960 1.6533 3.8298 2.4638 2.0194 3.5587 1.7915 1.2692 1.1534 3.1394 3.2140 1.7757 4.3180 2.4618 1.4577 3.1172 3.5829 3.3236 3.0510 1.9889 2.4815 1.3098 2.2603 3.4087 3.2414 9.2260 6.5979 4.3280 4.9396 6.0396 7.3753 1.0698 1.0904 1.0884 1.0921 1.0980 1.0929 1.0663 1.0480 1.0640 1.1025 0.0060 0.0119 0.0267 0.0248 0.0812 0.0806 0.0599 0.1114 0.1802 0.1288 0.2870 0.2752 0.3480 0.5062 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