Gaussian 09 GINC-KIMIK2030 CBGUSER 000207045 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:23,19,13,20,21,17,18,11,12,22,15,8,14,10,7,9,16,5,6,2,3,4,1/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,22.1/rA:35OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s1s7;s6s9;s8;s10s11;s8;;;s1s2s14;s14;s14;s13;s15s17;s15s18;s5s19;s15;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16632.inp" -scrdir="/scratch/" chk=000207045.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000207045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 6 7 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 21 22 23 23 23 9 16 16 6 6 7 22 10 8 9 11 13 10 12 12 24 25 19 26 16 17 18 20 21 23 20 27 21 28 22 29 30 31 32 33 34 35 1.3567 1.4385 1.1942 1.222 1.2193 1.3875 1.3276 1.4685 1.4204 1.4474 1.4312 1.4327 1.3928 1.4322 1.3675 1.0901 1.0976 1.3709 1.0907 1.4691 1.4063 1.4055 1.4079 1.4051 1.4918 1.392 1.0925 1.3937 1.0995 1.4366 1.0891 1.0886 1.0893 1.0983 1.1017 1.0987 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 7 3 3 4 5 5 8 7 7 11 1 1 7 6 6 9 8 8 12 10 10 11 8 8 19 16 16 17 20 20 21 1 1 2 14 14 20 14 14 21 13 13 22 15 15 17 15 15 18 5 5 19 15 15 15 33 33 34 1 5 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 22 4 10 10 8 9 9 11 13 13 7 10 10 9 12 12 12 24 24 11 25 25 19 26 26 17 18 18 21 23 23 2 14 14 20 27 27 21 28 28 22 29 29 17 30 30 18 31 31 19 32 32 33 34 35 34 35 35 123.9474 118.1006 124.3827 117.1126 118.5044 122.5956 118.6947 118.6957 119.8369 117.4354 122.7234 122.3838 117.2977 120.0943 121.7821 118.2555 119.961 120.5826 118.6558 120.7607 120.7802 117.5469 121.6714 119.6161 118.9152 121.4687 118.6326 121.0051 120.3547 119.6885 120.0875 120.2184 120.1442 106.3387 133.318 119.6874 119.8273 120.4853 119.6663 119.499 120.8334 119.13 121.7728 119.0971 120.2879 119.9208 119.7911 120.3143 120.1032 119.5824 123.0896 117.0292 119.8812 110.6022 112.6007 112.492 107.0003 106.8978 106.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 9 9 22 22 7 7 3 3 4 4 5 5 9 9 5 5 8 8 7 7 13 13 7 7 11 11 1 1 7 7 6 6 9 9 8 8 24 24 8 8 26 26 17 17 18 18 16 16 18 18 16 16 17 17 21 21 23 23 20 20 23 23 20 20 20 21 21 21 14 14 27 27 14 14 28 28 13 13 29 29 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 9 9 16 16 7 7 22 22 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 7 10 2 14 8 9 19 32 9 12 9 12 11 13 11 13 1 10 1 10 12 24 12 24 19 26 19 26 6 12 6 12 11 25 11 25 10 25 10 25 22 29 22 29 1 2 1 2 20 27 20 27 21 28 21 28 17 30 17 30 18 31 18 31 33 34 35 33 34 35 15 30 15 30 15 31 15 31 5 32 5 32 52.0728 -133.369 14.3453 -170.1249 1.6812 -179.7041 -0.1125 179.9489 174.0742 -5.4836 -6.137 174.3053 177.1435 -2.124 -1.4711 179.2614 -1.632 -176.0423 177.0375 2.6272 -0.3635 179.955 178.8637 -0.8177 1.0023 -179.0097 -178.2425 1.7456 3.8082 -176.6415 178.497 -1.9526 179.6496 0.0862 0.0835 -179.4799 1.0891 -179.3657 -179.2362 0.309 0.4364 -179.7096 -179.5514 0.3027 155.4136 -29.9017 -25.5861 149.0985 179.2662 -0.6877 0.2593 -179.6946 -179.0366 0.5616 -0.0535 179.5447 -0.0912 179.7356 -179.2344 0.5924 0.2989 -179.5964 179.441 -0.4543 89.7556 -29.9023 -150.7894 -89.383 150.9591 30.072 -0.1855 179.9875 179.7681 -0.0589 -0.2259 179.6699 -179.8187 0.0772 -0.9404 178.9965 179.2016 -0.8615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 11180 LenP2D= 35751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.96D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00291 0.00632 0.00928 0.01494 0.01545 0.01604 0.01690 0.01733 0.01766 0.01831 0.01904 0.01921 0.01983 0.02000 0.02037 0.02052 0.02068 0.02070 0.02099 0.02112 0.02114 0.02122 0.02136 0.02206 0.02233 0.02394 0.04584 0.06480 0.07152 0.07325 0.10527 0.15415 0.15868 0.15976 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16018 0.16073 0.20870 0.22013 0.22090 0.22431 0.22750 0.23400 0.23760 0.24078 0.24251 0.24660 0.24860 0.24983 0.24996 0.25040 0.27483 0.28847 0.29059 0.33156 0.33482 0.33524 0.33765 0.33799 0.33840 0.33884 0.34161 0.34530 0.34727 0.34797 0.34891 0.34913 0.34965 0.36022 0.37020 0.37920 0.38941 0.39558 0.39899 0.40849 0.41322 0.41592 0.42308 0.44410 0.44654 0.45082 0.45597 0.46564 0.48395 0.49994 0.50313 0.53603 0.57842 0.69278 0.75932 0.95102 1.04027 RFO step: Lambda=-6.39785442D-08. 1 2 0.00095328 0.00000084 0.00000015 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.62513 2.74355 2.34819 2.44961 2.43293 2.61589 2.54126 2.79918 2.73041 2.73094 2.70703 2.70810 2.65863 2.70278 2.62483 2.06971 2.06509 2.63711 2.07049 2.79309 2.68373 2.68195 2.68604 2.68499 2.86640 2.65826 2.06952 2.66052 2.06524 2.70825 2.06753 2.07176 2.07170 2.07115 2.09314 2.08607 2.08611 2.08871 2.05316 2.16368 2.03633 2.08293 2.14651 2.05265 2.08389 2.08916 2.04598 2.14802 2.08400 2.12345 2.07481 2.13125 2.03379 2.11798 2.09954 2.08503 2.09860 2.10049 2.05469 2.12794 2.08542 2.08399 2.11378 2.05952 2.13624 2.08741 2.06551 2.10857 2.10889 2.12511 1.92114 2.23487 2.09526 2.07394 2.11397 2.09102 2.08200 2.11014 2.07630 2.11895 2.08790 2.11162 2.08326 2.08831 2.11553 2.08215 2.08549 2.15863 2.02708 2.09746 1.93168 1.94803 1.94783 1.87199 1.87102 1.88986 1.04199 -2.14651 0.28308 -2.92226 0.02112 -3.13853 0.00212 -3.13681 2.69246 -0.42960 -0.47184 2.68928 3.10721 -0.02733 -0.01601 3.13263 0.00598 -3.09002 3.13018 0.03418 -0.00319 -3.14062 3.13092 -0.00650 0.01026 -3.13337 -3.12402 0.01553 0.03312 -3.12894 3.12804 -0.03401 3.13725 0.00822 0.01503 -3.11400 0.00407 3.13256 3.14146 -0.01323 0.01085 -3.13939 -3.12867 0.00428 3.13775 -0.07268 -0.01018 3.06258 3.14036 -0.00580 0.00492 -3.14124 -3.13776 -0.00387 -0.00260 3.13129 0.00636 -3.13632 -3.11318 0.02732 -0.00402 3.14106 3.11552 -0.02258 1.57863 -0.50495 -2.62233 -1.54036 2.65925 0.54186 -0.00689 3.13580 3.13938 -0.00112 0.00222 3.14031 -3.13154 0.00655 -0.01818 3.12065 3.13190 -0.01246 0.00005 -0.00006 0.00007 -0.00006 -0.00006 0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00015 0.00006 0.00006 0.00004 0.00002 0.00000 0.00007 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00011 0.00011 0.00011 0.00013 0.00012 0.00012 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00004 0.00014 0.00000 0.00017 0.00009 -0.00019 0.00004 -0.00009 -0.00009 0.00002 -0.00002 0.00013 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00005 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 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0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00013 0.00012 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00001 0.00011 0.00003 -0.00013 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00114 0.00118 -0.00136 -0.00118 -0.00021 -0.00027 0.00032 -0.00041 0.00032 0.00028 0.00040 0.00036 0.00017 0.00008 0.00023 0.00014 -0.00021 -0.00025 -0.00026 -0.00031 -0.00002 -0.00009 0.00007 0.00000 -0.00005 0.00004 -0.00014 -0.00006 0.00011 0.00015 0.00015 0.00019 0.00005 0.00005 0.00001 0.00001 -0.00010 -0.00010 -0.00003 -0.00002 0.00014 0.00011 0.00006 0.00003 -0.00096 -0.00076 -0.00109 -0.00089 -0.00011 -0.00007 0.00002 0.00006 0.00013 0.00008 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00004 0.00002 0.00003 0.00079 0.00076 0.00078 0.00080 0.00077 0.00078 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00003 0.00003 0.00002 -0.00029 0.00047 -0.00026 0.00050 2.62526 2.74322 2.34828 2.44958 2.43288 2.61593 2.54124 2.79937 2.73039 2.73093 2.70704 2.70811 2.65857 2.70276 2.62484 2.06972 2.06510 2.63710 2.07049 2.79315 2.68372 2.68194 2.68605 2.68499 2.86640 2.65828 2.06952 2.66053 2.06524 2.70828 2.06753 2.07176 2.07171 2.07116 2.09314 2.08607 2.08613 2.08864 2.05313 2.16371 2.03632 2.08292 2.14651 2.05264 2.08390 2.08913 2.04601 2.14802 2.08387 2.12357 2.07482 2.13126 2.03377 2.11799 2.09955 2.08504 2.09859 2.10047 2.05468 2.12796 2.08539 2.08398 2.11381 2.05956 2.13618 2.08743 2.06551 2.10859 2.10887 2.12522 1.92117 2.23474 2.09524 2.07396 2.11398 2.09102 2.08201 2.11014 2.07630 2.11898 2.08787 2.11163 2.08325 2.08830 2.11553 2.08216 2.08549 2.15867 2.02709 2.09742 1.93169 1.94803 1.94782 1.87201 1.87100 1.88986 1.04312 -2.14533 0.28172 -2.92344 0.02091 -3.13880 0.00244 -3.13722 2.69278 -0.42932 -0.47144 2.68964 3.10738 -0.02725 -0.01579 3.13277 0.00577 -3.09028 3.12992 0.03388 -0.00321 -3.14071 3.13099 -0.00650 0.01022 -3.13333 -3.12416 0.01548 0.03323 -3.12879 3.12819 -0.03382 3.13731 0.00827 0.01505 -3.11399 0.00397 3.13247 3.14143 -0.01326 0.01099 -3.13928 -3.12861 0.00430 3.13680 -0.07343 -0.01127 3.06169 3.14025 -0.00587 0.00494 -3.14118 -3.13763 -0.00379 -0.00261 3.13123 0.00635 -3.13635 -3.11318 0.02730 -0.00400 3.14110 3.11553 -0.02256 1.57942 -0.50418 -2.62156 -1.53956 2.66002 0.54264 -0.00690 3.13580 3.13932 -0.00116 0.00220 3.14028 -3.13152 0.00657 -0.01847 3.12112 3.13164 -0.01196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.003173 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.658481e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 6 7 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 21 22 23 23 23 9 16 16 6 6 7 22 10 8 9 11 13 10 12 12 24 25 19 26 16 17 18 20 21 23 20 27 21 28 22 29 30 31 32 33 34 35 1.3892 1.4518 1.2426 1.2963 1.2875 1.3843 1.3448 1.4813 1.4449 1.4452 1.4325 1.4331 1.4069 1.4302 1.389 1.0952 1.0928 1.3955 1.0957 1.478 1.4202 1.4192 1.4214 1.4208 1.5168 1.4067 1.0951 1.4079 1.0929 1.4331 1.0941 1.0963 1.0963 1.096 1.1076 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 7 3 3 4 5 5 8 7 7 11 1 1 7 6 6 9 8 8 12 10 10 11 8 8 19 16 16 17 20 20 21 1 1 2 14 14 20 14 14 21 13 13 22 15 15 17 15 15 18 5 5 19 15 15 15 33 33 34 1 5 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 22 4 10 10 8 9 9 11 13 13 7 10 10 9 12 12 12 24 24 11 25 25 19 26 26 17 18 18 21 23 23 2 14 14 20 27 27 21 28 28 22 29 29 17 30 30 18 31 31 19 32 32 33 34 35 34 35 35 119.6741 117.6375 123.9699 116.673 119.3433 122.9857 117.6085 119.3979 119.6998 117.2262 123.0727 119.4044 121.6646 118.8776 122.1116 116.5275 121.3512 120.2948 119.4637 120.2411 120.3491 117.7249 121.9219 119.4857 119.4038 121.1104 118.0019 122.3973 119.5998 118.345 120.8123 120.8304 121.7597 110.0734 128.0487 120.0495 118.8282 121.1217 119.8065 119.2898 120.9022 118.9634 121.4068 119.628 120.9867 119.3618 119.6514 121.2112 119.2986 119.4899 123.6806 116.1434 120.1758 110.677 111.6139 111.6022 107.2574 107.2016 108.281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 9 9 22 22 7 7 3 3 4 4 5 5 9 9 5 5 8 8 7 7 13 13 7 7 11 11 1 1 7 7 6 6 9 9 8 8 24 24 8 8 26 26 17 17 18 18 16 16 18 18 16 16 17 17 21 21 23 23 20 20 23 23 20 20 20 21 21 21 14 14 27 27 14 14 28 28 13 13 29 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 9 9 16 16 7 7 22 22 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 7 10 2 14 8 9 19 32 9 12 9 12 11 13 11 13 1 10 1 10 12 24 12 24 19 26 19 26 6 12 6 12 11 25 11 25 10 25 10 25 22 29 22 29 1 2 1 2 20 27 20 27 21 28 21 28 17 30 17 30 18 31 18 31 33 34 35 33 34 35 15 30 15 30 15 31 15 31 5 32 5 59.7014 -122.9862 16.2194 -167.4332 1.2102 -179.8246 0.1214 -179.7259 154.2665 -24.6143 -27.0347 154.0845 178.0302 -1.5659 -0.9174 179.4865 0.3425 -177.0452 179.3463 1.9586 -0.1829 -179.944 179.3886 -0.3725 0.5879 -179.5287 -178.9934 0.89 1.8975 -179.275 179.2236 -1.9489 179.7514 0.4711 0.8614 -178.4189 0.2331 179.4825 179.9923 -0.7583 0.6216 -179.8736 -179.2597 0.245 179.7801 -4.1641 -0.5831 175.4727 179.9291 -0.3325 0.2819 -179.9798 -179.7801 -0.2216 -0.149 179.4095 0.3644 -179.698 -178.3721 1.5654 -0.2305 179.9698 178.5059 -1.2939 90.4489 -28.9314 -150.2487 -88.2562 152.3635 31.0463 -0.3946 179.6681 179.8731 -0.0642 0.127 179.9264 -179.4242 0.3751 -1.0416 178.7998 179.4447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,19,13,20,21,17,18,11,12,22,15,8,14,10,7,9,16,5,6,2,3,4,1/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,22.1/rA:35OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s1s7;s6s9;s8;s10s11;s8;;;s1s2s14;s14;s14;s13;s15s17;s15s18;s5s19;s15;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284927 0.000000 4.006393 5.598101 0.000000 2.450832 4.214493 2.159342 0.000000 2.841325 2.882137 5.983276 5.091414 0.000000 2.789972 4.500492 1.221987 1.219298 4.937708 0.000000 2.457484 3.112491 4.759196 4.231814 1.387453 3.823022 0.000000 3.724682 4.342462 4.946609 5.020192 2.462867 4.296194 1.420367 0.000000 1.356735 2.810334 3.571916 2.788807 2.438946 2.500159 1.447405 2.467120 0.000000 2.348171 3.915143 2.298969 2.313446 3.710370 1.468468 2.461016 2.828646 1.392809 0.000000 4.181713 5.123799 4.077662 4.741313 3.755008 3.753057 2.467504 1.431201 2.827741 2.434253 0.000000 3.665284 4.957446 2.711278 3.587974 4.220285 2.489737 2.834161 2.431006 2.446113 1.432183 1.367467 0.000000 4.894760 5.141461 6.356585 6.422328 2.830133 5.728586 2.438295 1.432700 3.763064 4.260669 2.513540 3.754250 0.000000 2.327392 2.447833 5.875150 3.863526 4.079370 4.696615 4.378250 5.776848 3.631792 4.624287 6.442468 5.975134 6.713325 0.000000 4.890692 5.148976 7.874561 5.715931 6.596773 6.806455 7.019280 8.417820 6.236756 7.070945 9.048255 8.470665 9.316795 2.798593 0.000000 1.438513 1.194227 5.158726 3.473614 2.975042 3.974681 3.121010 4.483713 2.467754 3.580180 5.175543 4.823932 5.435794 1.469143 4.267457 0.000000 3.608172 3.032253 7.264140 5.258099 4.685013 6.087093 5.307037 6.720188 4.821521 5.930421 7.555678 7.228733 7.464173 1.406327 2.428328 2.473105 0.000000 2.665635 3.616224 5.481596 3.333984 4.981564 4.385822 5.026638 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13226 0.85935 0.94163 0.88961 1.02638 1.27371 1.16884 0.20132 0.44143 0.35597 1.13245 0.85917 0.97692 0.83587 1.25357 1.03766 1.12052 0.34114 0.35083 0.23212 1.13259 0.85894 0.98100 0.90806 1.27139 1.02546 1.05510 0.36732 0.24112 0.34810 1.13258 0.85890 0.98038 0.91272 0.92564 1.35248 1.07631 0.15691 0.41110 0.36185 1.15974 0.83027 0.88851 0.74988 1.18216 0.91615 0.83216 0.27622 -0.07760 0.23035 1.15948 0.83054 0.89936 0.55826 0.98795 1.00726 0.99449 0.08456 0.15656 0.28136 1.17429 0.81376 0.75639 0.43144 0.91893 0.86708 0.82147 0.09623 0.04315 0.20917 1.17433 0.81383 0.76005 0.40983 0.92018 0.91483 0.78638 -0.36576 -0.08723 0.16181 1.17437 0.81379 0.77688 0.26280 0.78879 0.93823 0.82973 -0.04875 0.04166 0.14449 1.17427 0.81387 0.75766 0.40943 0.90102 0.83760 0.87102 -0.11547 -0.01065 0.19430 1.17432 0.81401 0.74963 0.56044 0.95051 0.89635 0.79327 0.17110 0.10197 0.21443 1.17435 0.81398 0.75214 0.57448 0.90069 0.94547 0.78048 0.08698 0.15697 0.20824 1.17438 0.81400 0.75860 0.52376 0.95210 0.90737 0.76248 0.18348 0.04118 0.20118 1.17427 0.81392 0.75303 0.43966 0.87958 0.87112 0.89321 -0.05187 0.02301 -0.06325 1.17442 0.81401 0.76431 0.35892 0.90293 0.82345 0.85409 -0.09809 -0.00186 -0.06950 1.17460 0.81371 0.80970 0.23651 0.90566 0.74198 0.81851 0.10981 0.16048 0.10041 1.17437 0.81396 0.75463 0.54938 0.91622 0.83349 0.87086 0.07687 0.17940 0.19340 1.17438 0.81391 0.75666 0.57041 0.93560 0.83667 0.84343 0.05980 0.19694 0.12992 1.17439 0.81411 0.75829 0.51429 0.92199 0.92911 0.77173 -0.01025 0.08403 0.21172 1.17435 0.81403 0.75122 0.54262 0.91885 0.84916 0.86543 0.12773 0.21462 0.14031 1.17435 0.81400 0.75086 0.54355 0.91531 0.84151 0.87623 0.08238 0.18248 0.22352 1.17441 0.81413 0.77168 0.50515 0.91249 0.91136 0.76348 0.16173 0.16130 0.20561 1.17416 0.81430 0.72443 0.72547 0.88837 0.93303 0.93043 0.15234 0.24065 0.23798 0.51574 0.23715 0.50483 0.21026 0.51635 0.22668 0.51449 0.22749 0.50624 0.18582 0.51511 0.24630 0.51900 0.23939 0.51820 0.23772 0.51497 0.23478 0.50789 0.25026 0.51201 0.25911 0.51170 0.25719 1.8078 4.5182 0.2432 4.8725 -86.6280 -134.6104 -135.9233 4.1547 -2.9516 -1.5944 32.4259 -15.5565 -16.8694 4.1547 -2.9516 -1.5944 22.4148 83.7926 15.3846 23.3432 42.3243 6.4634 -6.5841 2.9643 -44.3113 1.0925 -6557.2046 -2431.8447 -796.2888 71.2406 -14.0373 230.2150 455.5474 58.0898 425.3073 -1566.9759 -1439.5415 -523.2103 33.3618 -19.9448 29.4904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,19,13,20,21,17,18,11,12,22,15,8,14,10,7,9,16,5,6,2,3,4,1/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,22.1/rA:35OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s1s7;s6s9;s8;s10s11;s8;;;s1s2s14;s14;s14;s13;s15s17;s15s18;s5s19;s15;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356062 0.000000 4.152204 5.324452 0.000000 2.708692 4.499712 2.280981 0.000000 2.768756 3.036613 6.010797 5.194817 0.000000 2.924687 4.423465 1.296276 1.287452 4.947315 0.000000 2.447351 3.145791 4.796165 4.332334 1.384271 3.836074 0.000000 3.760482 4.309938 4.990354 5.107108 2.486296 4.313443 1.444870 0.000000 1.389160 2.815740 3.626355 2.911497 2.420501 2.527650 1.445153 2.495206 0.000000 2.441516 3.826922 2.366082 2.391805 3.700272 1.481260 2.455932 2.834289 1.406888 0.000000 4.253117 5.019164 4.127969 4.799126 3.773911 3.764943 2.488106 1.432501 2.864103 2.445910 0.000000 3.751510 4.823743 2.754016 3.612232 4.232770 2.476320 2.849598 2.447210 2.473614 1.430247 1.389001 0.000000 4.904150 5.127930 6.398117 6.507545 2.856577 5.746148 2.456813 1.433064 3.783282 4.266251 2.519175 3.776140 0.000000 2.401128 2.447981 6.103789 4.389000 3.929062 4.970560 4.335970 5.760056 3.696047 4.776521 6.493525 6.089215 6.625413 0.000000 5.044611 5.164338 8.463251 6.446645 6.405943 7.353877 7.023207 8.467649 6.406966 7.415904 9.239837 8.784617 9.233741 2.849662 0.000000 1.451826 1.242608 5.111148 3.797585 2.939897 4.020149 3.084114 4.446549 2.456518 3.573809 5.137767 4.791951 5.382956 1.478039 4.326933 0.000000 3.719888 2.924774 7.255421 5.665600 4.784259 6.208423 5.380831 6.771114 4.911887 6.009945 7.592102 7.270864 7.491258 1.420171 2.461288 2.484454 0.000000 2.741763 3.709077 6.248496 4.189377 4.559107 5.053690 4.890009 6.307308 4.108740 5.059153 6.950487 6.429721 7.237217 1.419227 2.464565 2.539020 2.454018 0.000000 5.047504 5.027183 7.340899 7.097386 2.449470 6.526493 2.781883 2.443308 4.226953 5.067348 3.775202 4.889476 1.395499 6.339881 8.751330 5.271702 7.046375 6.996578 0.000000 4.848797 4.329481 8.341047 6.562143 5.955812 7.280317 6.630896 8.050280 6.131848 7.208212 8.883304 8.520840 8.745053 2.448755 1.421392 3.782547 1.406692 2.825635 8.219010 0.000000 4.149543 4.890066 7.485527 5.345644 5.778346 6.328967 6.241940 7.667187 5.512939 6.440997 8.345130 7.819421 8.530798 2.445969 1.420835 3.817424 2.820559 1.407887 8.177987 2.440660 0.000000 4.113508 4.063561 7.125839 6.484361 1.344778 6.140465 2.334883 2.794902 3.644325 4.789972 4.225224 5.026097 2.436857 5.068430 7.362512 4.164930 5.730687 5.727550 1.433144 6.845364 6.844038 0.000000 6.522400 6.655356 9.815513 7.739788 7.838191 8.729243 8.502240 9.946726 7.890495 8.871060 10.725671 10.251680 10.681482 4.366268 1.516833 5.843383 3.851442 3.854064 10.140540 2.555362 2.555113 8.731448 0.000000 5.348362 6.008608 4.780180 5.738913 4.668043 4.635014 3.478306 2.189762 3.959332 3.441997 1.095245 2.158994 2.764340 7.575969 10.327768 6.205386 8.647164 8.041887 4.149038 9.951577 9.433935 4.893425 11.813802 0.000000 4.606317 5.694935 2.392326 3.846842 5.323984 2.624760 3.941457 3.452215 3.440220 2.166586 2.174571 1.092801 4.687369 6.925499 9.565385 5.666720 8.114487 7.200827 5.886973 9.342631 8.565344 6.105088 11.009347 2.518542 0.000000 5.886987 6.098237 6.862269 7.248942 3.952226 6.372276 3.455713 2.189955 4.677313 4.924081 2.763720 4.143969 1.095657 7.690428 10.322441 6.411596 8.556063 8.295379 2.174374 9.825651 9.601984 3.443374 11.773564 2.556347 4.882523 0.000000 4.082700 2.603094 7.440096 6.129030 4.788860 6.482233 5.398916 6.697224 5.078078 6.171556 7.547762 7.324736 7.326007 2.171657 3.458754 2.664686 1.095142 3.439424 6.857204 2.184167 3.915571 5.613792 4.737824 8.555610 8.178996 8.355302 0.000000 2.357269 4.002452 5.601925 3.448081 4.397067 4.369756 4.512147 5.855328 3.615471 4.424736 6.374214 5.779855 6.873188 2.173986 3.457504 2.761594 3.440668 1.092880 6.779854 3.918447 2.181044 5.621345 4.734681 7.451337 6.502829 7.890185 4.334568 0.000000 6.099580 5.939566 8.399166 8.189007 3.417954 7.611815 3.874603 3.448490 5.319291 6.146689 4.687450 5.886942 2.176170 7.236639 9.525806 6.237574 7.836091 7.908582 1.094089 8.959830 9.024565 2.191176 10.867539 4.888893 6.843403 2.531762 7.594528 7.739371 0.000000 5.831806 4.997033 9.258859 7.567542 6.741286 8.243942 7.485333 8.876459 7.065923 8.153599 9.750248 9.435263 9.491653 3.440651 2.179550 4.653065 2.169478 3.921958 8.889865 1.096327 3.435373 7.521833 2.758025 10.800128 10.262848 10.562397 2.515149 5.014766 9.560980 0.000000 4.777048 5.845600 7.849774 5.610819 6.462884 6.702006 6.866143 8.252595 6.092138 6.917533 8.865101 8.284898 9.140293 3.437436 2.178337 4.703946 3.916853 2.168780 8.824900 3.435011 1.096296 7.522378 2.756666 9.940411 8.975612 10.191958 5.011850 2.508897 9.671561 4.342534 0.000000 4.703716 4.460654 8.064849 7.235591 2.075693 7.021311 3.314368 3.890699 4.495425 5.740039 5.320331 6.084802 3.431668 5.180056 7.164017 4.531241 5.642155 5.838190 2.198684 6.622932 6.791273 1.096007 8.441441 5.979105 7.170417 4.356438 5.516204 5.878126 2.524968 7.205549 7.482207 0.000000 6.964691 7.092293 9.904401 7.861559 8.558698 8.904415 9.101360 10.539695 8.351983 9.213391 11.213811 10.624914 11.368948 4.855877 2.171207 6.303900 4.343429 4.335335 10.919733 3.087485 3.071579 9.533563 1.107640 12.308448 11.306532 12.452240 5.189415 5.168552 11.696314 3.201976 3.172230 9.319899 0.000000 7.168511 7.009006 10.620250 8.610924 8.202560 9.528386 8.988664 10.427286 8.504384 9.567539 11.297894 10.917645 11.056331 4.888459 2.180124 6.333408 4.105411 4.616125 10.405532 2.716827 3.433872 8.979390 1.103903 12.374726 11.723578 12.151405 4.820845 5.571723 11.055978 2.506115 3.758469 8.576266 1.780715 0.000000 6.839695 7.275073 10.152117 7.979575 8.099569 9.024233 8.776898 10.208139 8.187321 9.160426 10.991010 10.527504 10.924204 4.887837 2.179995 6.349204 4.608546 4.112427 10.369706 3.427669 2.725135 8.965875 1.103924 12.071525 11.283819 12.011064 5.566501 4.824974 11.080311 3.748454 2.521657 8.656299 1.780094 1.789346 0.000000 0.4147011 0.1625116 0.1261087 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 13203 NPrTT= 69154 LenC2= 11131 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.26D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1063.49794290071 -1063.37748687393 0.120456026781 -1063.77881532257 -0.401328448636 -1063.68088863361 0.097926688959 -1063.88568154807 -0.204792914465 -1063.94874145293 -0.063059904855 -1063.96041760327 -0.011676150338 -1063.96407964466 -0.003662041396 -1063.96447025281 -0.000390608148 -1063.96449290424 -0.000022651432 -1063.96449594575 -0.000003041506 -1063.96447551156 0.000020434185 -1063.96447516585 0.000000345718 -1063.96447564029 -0.000000474447 -1063.96447582091 -0.000000180619 -1063.96447594066 -0.000000119749 -1063.96447595038 -0.000000009714 -1063.96447595081 -0.000000000432 -1063.96447595083 -0.000000000028 -1063.96447595085 -0.000000000013 -1063.96447595 20 1.060367556027e+03 -6.094044559254e+03 2.164744308533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.11257186e-01 1.77759459e+00 9.56947462e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008351130 0.013012096 0.008352065 0.020830781 0.010092236 -0.070461645 0.050056193 -0.080692849 0.025246104 -0.095958901 0.002068071 0.003783948 -0.012028354 -0.010750412 0.005166671 0.037214958 0.054620356 -0.020064088 -0.012383946 0.002017318 -0.001265179 0.011798225 -0.002007152 0.000434771 0.003185569 0.003778099 -0.001481865 0.024279429 0.006734029 -0.001664422 0.010038492 0.013603606 -0.005135764 -0.009979268 -0.021248549 0.007819580 0.007839782 -0.015277892 0.005739848 0.003103470 0.004035077 -0.008133451 -0.005705314 0.002844197 0.001847421 -0.019073577 -0.009651937 0.057765825 0.004007588 0.002488222 -0.009884578 0.010099307 -0.010534132 0.009541567 -0.009225280 0.016489557 -0.007062054 -0.002928617 0.002505726 -0.001300591 0.000234314 -0.002194226 0.002364052 0.007911890 0.009514550 -0.002877663 -0.013066294 0.001357305 0.004321963 0.003521628 -0.000905254 0.000688515 -0.001325336 0.002281443 -0.001060058 0.003407843 0.000031169 0.000368108 0.001783428 0.000421099 -0.001469035 -0.002642349 0.003153685 -0.002817652 0.002101033 0.002751489 -0.000839269 -0.003487251 0.003371754 -0.001405122 -0.002259184 -0.001825175 0.003336589 0.000055198 -0.001246605 0.000705359 -0.003115155 -0.002428905 -0.001615222 -0.000565306 0.003356585 -0.002187493 0.000626133 -0.001764583 0.003242763 0.095958901 0.018842722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.99109411186 -1063.99113524127 -0.000041129410 -1063.99113348383 0.000001757446 -1063.99113534209 -0.000001858266 -1063.99113565515 -0.000000313054 -1063.99113574483 -0.000000089677 -1063.99113575965 -0.000000014821 -1063.99113576053 -0.000000000885 -1063.99113576061 -0.000000000076 -1063.99113576062 -0.000000000010 -1063.99113576 10 1.059064026501e+03 -6.036807662728e+03 2.136974197662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 V V V V V V V V V V V V V V V V V V -18.822011 -18.799443 -18.797474 -18.770536 -14.211219 -14.023204 -10.040858 -10.009152 -9.985596 -9.974030 -9.961177 -9.955588 -9.948280 -9.943747 -9.941663 -9.939756 -9.932279 -9.929669 -9.918968 -9.917408 -9.914353 -9.913330 -9.901771 -1.108122 -1.024613 -0.956344 -0.950602 -0.892171 -0.816785 -0.793122 -0.767526 -0.737325 -0.726815 -0.706222 -0.685895 -0.666610 -0.646507 -0.613766 -0.598937 -0.577827 -0.559197 -0.555102 -0.529099 -0.507739 -0.493718 -0.489379 -0.473232 -0.462698 -0.458207 -0.441171 -0.434384 -0.427022 -0.419636 -0.414078 -0.407543 -0.399630 -0.394260 -0.389572 -0.383078 -0.382844 -0.377505 -0.373626 -0.352460 -0.351450 -0.348672 -0.329687 -0.321825 -0.319552 -0.307440 -0.299547 -0.279846 -0.264748 -0.263975 -0.254241 -0.245154 -0.237025 -0.232172 -0.231866 -0.227873 -0.225296 -0.138408 -0.105087 -0.090338 -0.069856 -0.046857 -0.044826 0.000093 0.014841 0.034539 0.074813 0.086643 0.092575 0.096468 0.099613 0.100631 0.102427 0.112310 0.114994 0.132888 0.142366 0.144914 0.147181 0.151597 0.156829 0.159014 0.163073 0.171693 0.173624 0.177338 0.192171 0.195931 0.206521 0.210643 0.227303 0.228306 0.233563 0.234333 0.240959 0.241573 0.252444 0.262148 0.267484 0.270455 0.273423 0.280505 0.294217 0.304168 0.311960 0.314003 0.318867 0.324060 0.327425 0.333202 0.335551 0.340219 0.344687 0.349338 0.351012 0.355660 0.356502 0.363332 0.366384 0.374211 0.383378 0.386920 0.387489 0.399621 0.401949 0.405097 0.408967 0.410728 0.418878 0.423631 0.429861 0.439240 0.453237 0.464546 0.474096 0.485996 0.496182 0.501545 0.507548 0.507945 0.523534 0.528038 0.538586 0.553011 0.561338 0.577704 0.585521 0.590161 0.600317 0.615445 0.621812 0.631131 0.641107 0.644593 0.650602 0.671087 0.679847 0.697134 0.719281 0.720953 0.730246 0.756139 0.760694 0.779120 0.790597 0.817306 0.821088 0.828576 0.838532 0.853105 0.880754 0.888149 0.897251 0.911951 0.924641 0.930840 0.949558 0.959684 0.967184 0.974095 0.985654 1.000206 1.011436 1.040701 1.047861 1.066603 1.078719 1.088701 1.104914 1.119562 1.142999 1.163359 1.179877 1.187685 1.208393 1.225216 1.266198 1.308752 1.341144 1.363732 1.397124 1.400187 1.473573 1.487239 1.572122 1.703634 1.730020 1.800920 22.239196 22.297189 22.432963 22.475860 22.521081 22.543529 22.564282 22.566257 22.586085 22.625429 22.638083 22.663051 22.693930 22.701828 22.707765 22.752155 22.774735 31.336514 31.534154 41.453928 41.531576 41.552086 41.565747 29.114335 29.116627 29.116905 29.116305 22.047101 22.045343 15.956505 15.954895 15.953462 15.952552 15.955255 15.953199 15.954333 15.953748 15.955031 15.954108 15.956682 15.953495 15.954348 15.954250 15.954715 15.954664 15.955926 2.492236 2.492595 2.770608 2.830227 1.850668 1.682410 1.508103 1.747840 1.780750 1.628859 1.732126 1.623702 1.884123 1.611109 1.666054 1.657202 1.911459 1.511803 1.564015 1.578582 1.546060 2.076387 1.397466 1.474619 1.654720 1.725555 2.035530 1.700677 1.769153 1.373269 1.516534 1.501480 1.778257 1.406884 1.275242 1.123316 1.116482 1.353653 1.590205 1.702339 1.549535 1.194266 1.334703 1.553358 1.178302 1.390219 1.685831 2.021039 1.745206 2.140682 2.320208 2.167208 1.190047 1.483595 2.428546 1.851572 1.871612 2.406475 1.734625 1.836969 1.717825 1.389249 1.682931 1.880247 1.860996 2.688621 2.489169 1.239943 1.336270 1.579038 1.600900 1.576182 2.013919 1.460747 1.267293 1.078590 1.517750 1.893085 1.423913 1.651731 1.421068 1.258177 1.720148 1.849876 2.107410 1.243096 2.312093 1.036951 1.746398 1.388418 1.353504 1.883512 1.401107 1.702829 1.515915 1.464115 1.502002 1.265481 1.363344 1.417446 1.966614 1.383189 1.590053 1.710052 1.784192 1.623314 1.837654 1.825254 1.739221 1.882883 1.692535 1.651729 2.027701 2.136784 1.741740 1.808896 1.475654 1.931862 1.961322 2.052498 1.937289 1.618587 1.806985 2.206128 1.759794 1.868245 1.683184 2.147266 1.974225 1.935195 1.585461 1.854330 2.495178 2.409251 1.760698 2.256379 1.871151 2.103736 2.398558 2.124884 2.718930 2.065026 2.224742 2.286149 2.357906 2.546255 2.163383 2.483326 3.045322 2.585154 3.039392 2.541988 2.590703 2.476753 2.169101 2.477029 2.573528 2.091409 2.145206 2.373703 2.276459 2.308354 2.165172 2.397047 2.498938 2.449148 2.506754 2.457544 2.454863 2.455211 2.940899 2.663277 2.867017 2.759563 2.869877 2.747219 2.854765 2.883708 2.814929 2.925845 2.914888 2.903388 2.922252 2.925343 2.942996 2.688593 2.695199 2.836798 2.897814 2.647090 2.977231 2.943031 2.677451 2.652640 2.883765 2.687403 2.634716 2.990766 3.585355 2.995527 3.203279 2.930880 3.086473 3.882180 4.908925 5.243153 5.277464 5.486355 57.410390 57.410029 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0.16074 0.15600 0.21016 1.17419 0.81432 0.72361 0.73233 0.87524 0.92508 0.93381 0.15079 0.23044 0.24399 0.51294 0.23968 0.50623 0.20966 0.51385 0.23093 0.51120 0.22420 0.51068 0.21027 0.51256 0.25054 0.51546 0.24821 0.51525 0.24829 0.51543 0.23246 0.50528 0.25196 0.50957 0.26237 0.50939 0.26096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.293258 -0.192914 -0.206710 -0.177598 0.002251 0.017370 -0.122478 0.499021 0.265880 0.228308 -0.428507 -0.377257 -0.321007 0.259428 0.446365 0.161166 -0.338151 -0.316679 -0.166859 -0.383098 -0.372050 -0.372069 -0.803788 0.247377 0.284105 0.255219 0.264598 0.279047 0.236903 0.236337 0.236466 0.252106 0.242765 0.228057 0.229657 0.00000 5.42846395e-01 2.21127889e+00 1.70200112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3798 5.6205 0.4326 5.8035 -83.1845 -140.3475 -133.9017 4.4703 -1.1255 -0.6757 35.9600 -21.2029 -14.7571 4.4703 -1.1255 -0.6757 0.2419 130.2391 6.7213 24.8103 51.3844 -1.6889 -23.1635 7.7660 -30.0433 -6.6009 -6532.2910 -2795.7035 -689.9022 200.4947 -41.8600 493.3573 299.7959 23.6821 277.5516 -1672.6074 -1406.5287 -562.8797 17.2382 -6.5458 58.7163 0 -1063.9911358 7.837E-9 3.098E-5 26.7354101,-15.7638455,-10.9715646,3.3235382,-0.8367789,-0.5024018 C01 [X(C17H12N2O4)] 0.5428464 2.2112789 0.1702001 @ -0.000075208 0.000046255 -0.000038820 0.000020528 -0.000007522 -0.000061611 -0.000038394 0.000051197 -0.000000193 0.000052937 0.000000086 -0.000034679 -0.000000580 0.000011427 -0.000029133 -0.000047930 -0.000119060 0.000056483 0.000021948 -0.000010636 -0.000000533 -0.000020040 0.000001686 -0.000003096 0.000036256 -0.000071664 -0.000002954 0.000052476 0.000124380 -0.000045830 0.000002290 0.000007139 -0.000000154 -0.000004217 -0.000019452 0.000001297 -0.000002788 0.000016117 -0.000001902 -0.000031408 0.000006942 -0.000033905 0.000007644 -0.000001439 -0.000001390 0.000035252 -0.000014494 0.000141981 0.000010369 -0.000000321 0.000010257 0.000008813 -0.000014012 -0.000000920 0.000014562 -0.000015193 -0.000018273 -0.000007060 0.000007325 0.000010495 -0.000012415 -0.000001628 0.000002338 -0.000011561 0.000002572 0.000056390 -0.000002849 -0.000000944 0.000002218 -0.000000387 -0.000001726 -0.000008501 0.000001416 0.000001782 -0.000007066 -0.000001800 -0.000001672 -0.000003595 -0.000004740 -0.000001015 0.000004264 -0.000000105 0.000003503 0.000001260 -0.000004546 0.000000512 -0.000007332 -0.000001150 0.000000275 0.000006301 0.000001427 -0.000000519 0.000003560 -0.000000662 -0.000001047 -0.000021135 0.000001826 0.000001191 0.000013127 -0.000001704 -0.000005382 0.000006541 0.000001797 0.000005335 0.000004509 296.1928999999998 AuxInfo=1/0/N:23,19,13,20,21,17,18,11,12,22,15,8,14,10,7,9,16,5,6,2,3,4,1/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,22.1/rA:35OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s1s7;s6s9;s8;s10s11;s8;;;s1s2s14;s14;s14;s13;s15s17;s15s18;s5s19;s15;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000207045 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:23,19,13,20,21,17,18,11,12,22,15,8,14,10,7,9,16,5,6,2,3,4,1/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,22.1/rA:35OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s1s7;s6s9;s8;s10s11;s8;;;s1s2s14;s14;s14;s13;s15s17;s15s18;s5s19;s15;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17690.inp" -scrdir="/scratch/" chk=000207045-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000047 0.156235 0.029257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.091961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.7783072711 254 600 254 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,19,13,20,21,17,18,11,12,22,15,8,14,10,7,9,16,5,6,2,3,4,1/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,22.1/rA:35OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s1s7;s6s9;s8;s10s11;s8;;;s1s2s14;s14;s14;s13;s15s17;s15s18;s5s19;s15;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356062 0.000000 4.152204 5.324451 0.000000 2.708692 4.499712 2.280981 0.000000 2.768757 3.036613 6.010797 5.194818 0.000000 2.924687 4.423465 1.296276 1.287452 4.947315 0.000000 2.447350 3.145791 4.796165 4.332333 1.384271 3.836074 0.000000 3.760482 4.309938 4.990353 5.107108 2.486297 4.313443 1.444871 0.000000 1.389160 2.815740 3.626355 2.911497 2.420501 2.527651 1.445152 2.495205 0.000000 2.441516 3.826922 2.366081 2.391805 3.700273 1.481260 2.455931 2.834289 1.406889 0.000000 4.253117 5.019164 4.127969 4.799126 3.773911 3.764942 2.488107 1.432501 2.864102 2.445910 0.000000 3.751509 4.823743 2.754016 3.612232 4.232770 2.476320 2.849598 2.447209 2.473614 1.430247 1.389001 0.000000 4.904150 5.127930 6.398117 6.507546 2.856577 5.746148 2.456814 1.433065 3.783282 4.266252 2.519175 3.776140 0.000000 2.401129 2.447981 6.103789 4.389001 3.929062 4.970560 4.335969 5.760056 3.696047 4.776521 6.493526 6.089215 6.625414 0.000000 5.044612 5.164338 8.463251 6.446645 6.405943 7.353878 7.023207 8.467650 6.406967 7.415905 9.239837 8.784617 9.233741 2.849662 0.000000 1.451826 1.242608 5.111149 3.797585 2.939897 4.020149 3.084113 4.446549 2.456518 3.573809 5.137767 4.791951 5.382956 1.478039 4.326933 0.000000 3.719888 2.924773 7.255420 5.665599 4.784259 6.208423 5.380830 6.771114 4.911887 6.009945 7.592102 7.270863 7.491258 1.420170 2.461289 2.484454 0.000000 2.741764 3.709077 6.248495 4.189377 4.559107 5.053690 4.890008 6.307308 4.108741 5.059153 6.950487 6.429720 7.237217 1.419228 2.464565 2.539019 2.454018 0.000000 5.047504 5.027183 7.340898 7.097386 2.449469 6.526493 2.781883 2.443309 4.226953 5.067348 3.775202 4.889475 1.395499 6.339881 8.751330 5.271702 7.046374 6.996578 0.000000 4.848797 4.329481 8.341046 6.562143 5.955812 7.280317 6.630895 8.050280 6.131848 7.208212 8.883304 8.520839 8.745054 2.448755 1.421392 3.782547 1.406693 2.825635 8.219010 0.000000 4.149543 4.890066 7.485526 5.345644 5.778346 6.328967 6.241940 7.667187 5.512939 6.440997 8.345130 7.819420 8.530798 2.445969 1.420835 3.817423 2.820559 1.407886 8.177987 2.440660 0.000000 4.113508 4.063561 7.125839 6.484360 1.344777 6.140465 2.334883 2.794903 3.644324 4.789972 4.225224 5.026097 2.436857 5.068430 7.362512 4.164929 5.730686 5.727550 1.433144 6.845364 6.844038 0.000000 6.522401 6.655356 9.815513 7.739788 7.838192 8.729243 8.502239 9.946726 7.890495 8.871060 10.725671 10.251680 10.681482 4.366268 1.516833 5.843383 3.851443 3.854064 10.140540 2.555362 2.555113 8.731448 0.000000 5.348362 6.008607 4.780180 5.738913 4.668042 4.635014 3.478306 2.189761 3.959332 3.441997 1.095245 2.158995 2.764340 7.575969 10.327768 6.205386 8.647163 8.041887 4.149037 9.951577 9.433935 4.893425 11.813802 0.000000 4.606317 5.694935 2.392326 3.846842 5.323985 2.624761 3.941458 3.452215 3.440220 2.166587 2.174571 1.092802 4.687370 6.925500 9.565386 5.666721 8.114487 7.200827 5.886973 9.342631 8.565344 6.105089 11.009348 2.518543 0.000000 5.886987 6.098237 6.862269 7.248942 3.952226 6.372275 3.455714 2.189954 4.677312 4.924081 2.763720 4.143969 1.095657 7.690428 10.322440 6.411596 8.556063 8.295378 2.174374 9.825651 9.601984 3.443375 11.773564 2.556347 4.882523 0.000000 4.082700 2.603094 7.440096 6.129030 4.788860 6.482234 5.398916 6.697224 5.078078 6.171557 7.547762 7.324736 7.326008 2.171657 3.458754 2.664686 1.095142 3.439425 6.857204 2.184167 3.915571 5.613792 4.737825 8.555610 8.178996 8.355302 0.000000 2.357270 4.002453 5.601925 3.448081 4.397068 4.369756 4.512147 5.855329 3.615472 4.424736 6.374215 5.779855 6.873188 2.173987 3.457504 2.761594 3.440668 1.092880 6.779854 3.918447 2.181044 5.621345 4.734681 7.451337 6.502830 7.890185 4.334569 0.000000 6.099579 5.939566 8.399165 8.189007 3.417953 7.611815 3.874603 3.448491 5.319290 6.146689 4.687451 5.886942 2.176170 7.236639 9.525805 6.237574 7.836091 7.908582 1.094089 8.959830 9.024565 2.191176 10.867539 4.888893 6.843403 2.531762 7.594527 7.739372 0.000000 5.831806 4.997033 9.258859 7.567543 6.741287 8.243943 7.485333 8.876460 7.065924 8.153599 9.750249 9.435263 9.491654 3.440651 2.179550 4.653065 2.169478 3.921959 8.889865 1.096328 3.435373 7.521833 2.758025 10.800128 10.262848 10.562397 2.515149 5.014766 9.560981 0.000000 4.777048 5.845600 7.849773 5.610819 6.462884 6.702006 6.866142 8.252595 6.092138 6.917533 8.865101 8.284897 9.140293 3.437435 2.178337 4.703946 3.916853 2.168780 8.824899 3.435011 1.096296 7.522377 2.756666 9.940410 8.975612 10.191958 5.011850 2.508897 9.671560 4.342534 0.000000 4.703716 4.460654 8.064850 7.235591 2.075693 7.021312 3.314369 3.890700 4.495425 5.740040 5.320332 6.084802 3.431668 5.180056 7.164016 4.531241 5.642155 5.838190 2.198684 6.622932 6.791273 1.096007 8.441441 5.979105 7.170417 4.356439 5.516204 5.878126 2.524969 7.205549 7.482206 0.000000 6.964691 7.092293 9.904401 7.861559 8.558698 8.904415 9.101359 10.539695 8.351983 9.213391 11.213811 10.624914 11.368948 4.855877 2.171207 6.303900 4.343429 4.335335 10.919732 3.087485 3.071579 9.533563 1.107640 12.308448 11.306532 12.452240 5.189415 5.168552 11.696314 3.201975 3.172230 9.319899 0.000000 7.168512 7.009006 10.620250 8.610924 8.202561 9.528387 8.988663 10.427287 8.504384 9.567540 11.297895 10.917645 11.056332 4.888459 2.180124 6.333408 4.105411 4.616126 10.405532 2.716827 3.433872 8.979390 1.103903 12.374726 11.723579 12.151405 4.820846 5.571724 11.055978 2.506115 3.758469 8.576266 1.780716 0.000000 6.839696 7.275074 10.152117 7.979575 8.099570 9.024233 8.776897 10.208140 8.187321 9.160426 10.991011 10.527504 10.924204 4.887837 2.179995 6.349204 4.608546 4.112428 10.369706 3.427669 2.725135 8.965875 1.103924 12.071525 11.283820 12.011064 5.566502 4.824974 11.080311 3.748454 2.521657 8.656299 1.780094 1.789346 0.000000 C17H12N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,19,13,20,21,17,18,11,12,22,15,8,14,10,7,9,16,5,6,2,3,4,1/E:(4,5)(6,7)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,22.1/rA:35OO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s1s7;s6s9;s8;s10s11;s8;;;s1s2s14;s14;s14;s13;s15s17;s15s18;s5s19;s15;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4147011 0.1625116 0.1261087 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= 13203 NPrTT= 69154 LenC2= 11131 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.26D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1063.50865641809 -1063.09230651504 0.416349903054 -1063.50178132228 -0.409474807240 -1061.08129073771 2.420490584572 -1063.76392189010 -2.682631152389 -1063.72389602817 0.040025861927 -1063.79798071100 -0.074084682831 -1063.98947322211 -0.191492511112 -1063.98818897690 0.001284245216 -1063.99080084972 -0.002611872821 -1063.99097972503 -0.000178875312 -1063.99101416912 -0.000034444093 -1063.99101693089 -0.000002761771 -1063.99111951666 -0.000102585766 -1063.99111950366 0.000000013003 -1063.99111973165 -0.000000227992 -1063.99111969694 0.000000034704 -1063.99112002619 -0.000000329249 -1063.99112003781 -0.000000011617 -1063.99112003822 -0.000000000414 -1063.99112003834 -0.000000000117 -1063.99112003832 0.000000000022 -1063.99112004 22 1.059064178701e+03 -6.036808003621e+03 2.136974397611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711469. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.13D+02 1.12D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.89D+02 8.16D+00. 105 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.61D+00 1.16D-01. 105 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.38D-03 3.92D-03. 89 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.99D-07 4.89D-05. 23 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.62D-11 5.73D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 7.18D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.665 1.270 245.482 14.394 -7.272 129.010 609.814 31.455 535.709 70.740 -26.012 277.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3263.400S Thu Nov 9 14:57:51 2017 -18.82201 -18.79945 -18.79748 -18.77053 -14.21122 -14.02321 -10.04085 -10.00915 -9.98560 -9.97403 -9.96118 -9.95559 -9.94828 -9.94375 -9.94167 -9.93976 -9.93227 -9.92966 -9.91896 -9.91740 -9.91434 -9.91332 -9.90177 -1.10812 -1.02461 -0.95634 -0.95060 -0.89217 -0.81679 -0.79311 -0.76753 -0.73733 -0.72681 -0.70622 -0.68589 -0.66661 -0.64650 -0.61377 -0.59894 -0.57783 -0.55919 -0.55510 -0.52910 -0.50774 -0.49372 -0.48937 -0.47323 -0.46270 -0.45821 -0.44117 -0.43438 -0.42702 -0.41963 -0.41408 -0.40754 -0.39963 -0.39426 -0.38957 -0.38307 -0.38284 -0.37751 -0.37363 -0.35246 -0.35145 -0.34867 -0.32968 -0.32182 -0.31954 -0.30744 -0.29955 -0.27985 -0.26475 -0.26398 -0.25424 -0.24515 -0.23702 -0.23217 -0.23187 -0.22788 -0.22530 -0.13841 -0.10509 -0.09033 -0.06986 -0.04686 -0.04483 0.00010 0.01484 0.03455 0.07482 0.08665 0.09258 0.09647 0.09962 0.10064 0.10242 0.11231 0.11499 0.13289 0.14237 0.14491 0.14718 0.15160 0.15683 0.15901 0.16307 0.17169 0.17364 0.17733 0.19216 0.19595 0.20654 0.21064 0.22729 0.22831 0.23360 0.23435 0.24096 0.24158 0.25246 0.26216 0.26751 0.27047 0.27340 0.28057 0.29421 0.30416 0.31196 0.31402 0.31886 0.32406 0.32745 0.33320 0.33556 0.34023 0.34469 0.34935 0.35102 0.35567 0.35651 0.36334 0.36640 0.37424 0.38340 0.38696 0.38751 0.39963 0.40196 0.40508 0.40898 0.41075 0.41893 0.42365 0.42992 0.43926 0.45324 0.46454 0.47408 0.48599 0.49618 0.50156 0.50755 0.50795 0.52353 0.52804 0.53860 0.55301 0.56133 0.57771 0.58552 0.59016 0.60031 0.61544 0.62182 0.63113 0.64110 0.64458 0.65059 0.67106 0.67984 0.69712 0.71927 0.72093 0.73023 0.75614 0.76069 0.77914 0.79059 0.81730 0.82108 0.82861 0.83855 0.85311 0.88075 0.88818 0.89725 0.91197 0.92466 0.93085 0.94957 0.95972 0.96719 0.97409 0.98566 1.00023 1.01142 1.04069 1.04788 1.06660 1.07872 1.08869 1.10488 1.11956 1.14300 1.16335 1.17989 1.18768 1.20842 1.22520 1.26620 1.30876 1.34117 1.36373 1.39711 1.40018 1.47359 1.48726 1.57211 1.70363 1.73001 1.80090 22.23920 22.29720 22.43296 22.47587 22.52108 22.54353 22.56429 22.56627 22.58608 22.62543 22.63809 22.66306 22.69393 22.70183 22.70778 22.75215 22.77475 31.33651 31.53415 41.45392 41.53158 41.55209 41.56575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.293311 -0.192952 -0.206701 -0.177608 0.002182 0.017343 -0.122500 0.499085 0.265826 0.228489 -0.428504 -0.377334 -0.321001 0.259450 0.446420 0.161296 -0.338078 -0.316728 -0.166849 -0.383191 -0.372035 -0.372113 -0.803796 0.247377 0.284120 0.255222 0.264534 0.279037 0.236899 0.236345 0.236470 0.252114 0.242769 0.228061 0.229664 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 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.293311 -0.192952 -0.206701 -0.177608 0.002182 0.017343 -0.122500 0.499085 0.265826 0.228489 -0.181127 -0.093214 -0.065780 0.259450 0.446420 0.161296 -0.073544 -0.037691 0.070050 -0.146846 -0.135565 -0.120000 -0.103301 0.00000 2.96488007e-01 -2.12482079e+00 -7.81470259e-01 3.18664890e+02 1.26963980e+00 2.45481827e+02 1.43936338e+01 -7.27241527e+00 1.29009634e+02 -6.5251 -3.5442 0.0003 0.0005 0.0008 2.9054 10.1978 15.2399 28.0602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9094 15.0590 27.9922 38.6451 50.0029 65.3851 77.8595 105.3194 119.6123 156.6366 194.4387 220.4130 251.3069 267.0634 284.2172 307.8811 327.5635 340.0825 386.0200 405.0088 429.8769 435.6097 471.4608 479.9891 513.2737 532.7002 553.8518 583.8218 607.6704 614.7718 631.6785 643.7812 657.9524 689.7321 717.3678 734.9799 740.0723 755.0389 790.3782 796.8917 815.6978 845.1770 854.9244 858.9202 864.8171 907.2129 946.8121 947.6153 975.3950 983.1583 990.4495 994.0998 995.5489 1017.3099 1034.2769 1047.1141 1063.9911 1126.7145 1141.3884 1153.2224 1181.3710 1200.3481 1206.3785 1223.2154 1224.9197 1234.4545 1252.0538 1310.1383 1327.4286 1358.4191 1375.2298 1378.3661 1397.4764 1404.4083 1413.0927 1423.0619 1441.5874 1469.1107 1472.8417 1491.0322 1502.6848 1554.2248 1577.0270 1594.4674 1610.5921 1621.3345 1671.8149 2977.2354 3059.4444 3090.2753 3129.9875 3132.8330 3134.6771 3140.2696 3145.3787 3160.3327 3172.3535 3182.3172 3185.9805 1.0289 5.3202 4.4666 10.4998 6.0876 7.9983 6.0128 5.2446 6.9800 6.0904 6.2075 6.1357 5.3352 5.4393 5.8149 7.9447 9.5708 3.3429 7.8369 2.8517 4.1539 6.0275 3.1753 3.9372 7.9302 5.3903 4.7774 6.4501 6.6391 6.4592 6.8209 5.7447 4.9764 6.6981 5.7805 3.0228 7.8153 6.9439 1.3747 4.3630 5.6633 1.5320 1.7037 1.2516 5.7060 7.5201 1.4229 7.2099 1.3448 1.3442 1.4406 1.3841 1.3944 2.7273 2.5330 1.6033 4.1631 1.3032 1.7920 1.5237 1.6469 1.6600 3.3690 2.4890 3.0015 2.4912 3.0147 1.2804 4.4912 5.5800 3.3943 3.4580 1.2214 2.4773 3.6104 4.5321 3.1255 1.1043 1.0575 3.9695 2.6514 9.0018 6.3750 6.0412 7.4377 6.3102 12.6414 1.0391 1.0942 1.1001 1.0890 1.0888 1.0903 1.0917 1.0903 1.0959 1.0994 1.0950 1.0950 0.0001 0.0007 0.0021 0.0092 0.0090 0.0201 0.0215 0.0343 0.0588 0.0880 0.1383 0.1756 0.1985 0.2286 0.2768 0.4437 0.6050 0.2278 0.6880 0.2756 0.4523 0.6739 0.4158 0.5344 1.2309 0.9012 0.8634 1.2953 1.4444 1.4383 1.6036 1.4028 1.2693 1.8774 1.7527 0.9621 2.5220 2.3323 0.5060 1.6324 2.2201 0.6448 0.7337 0.5440 2.5144 3.6466 0.7516 3.8146 0.7538 0.7655 0.8326 0.8059 0.8143 1.6630 1.5965 1.0358 2.7768 0.9747 1.3755 1.1939 1.3543 1.4092 2.8888 2.1942 2.6534 2.2367 2.7845 1.2949 4.6627 6.0667 3.7823 3.8708 1.4054 2.8788 4.2476 5.4075 3.8270 1.4042 1.3515 5.1994 3.5274 12.8118 9.3414 9.0491 11.3673 9.7732 20.8171 5.4267 6.0344 6.1898 6.2860 6.2963 6.3123 6.3426 6.3554 6.4489 6.5186 6.5337 6.5489 0.8135 2.7073 0.5261 0.6410 3.1086 0.9347 0.6853 0.5937 0.4001 0.5065 4.6439 5.0809 1.9048 2.2817 0.9051 1.3971 1.3013 2.5419 0.8910 0.0684 1.5458 6.2853 5.7143 4.3289 2.2259 10.3009 1.7688 7.4647 8.3617 2.1784 6.0276 8.6186 27.0295 1.6791 15.7782 9.4234 34.0849 22.7265 16.5182 43.8879 6.6080 33.6315 70.0235 0.1560 8.0492 6.7297 3.5397 556.9381 2.1624 1.8349 20.4784 0.7964 0.9560 10.0096 0.6161 30.3226 242.4308 8.5964 20.8958 9.0889 358.4183 100.9448 154.4010 50.2296 0.2049 247.0481 18.0479 1.5486 8.7745 35.2587 102.5697 31.1149 14.4687 10.1196 10.6187 16.4746 59.2218 15.5905 12.9490 18.0700 9.5484 42.6924 7.6813 8.3479 27.7527 97.3796 242.7049 25.5983 20.2886 16.0155 14.1287 8.9558 17.5352 8.4969 9.6742 8.3353 25.0987 1.3440 3.5721 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 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