Gaussian 09 GINC-KIMIK2024 CBGUSER 000264762 EM64L-G09RevD.01 5-Mar-2018 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 321.0999999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,15,16,10,11,17,14,13,9,8,12,1,2,6,7,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:37ClClNNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s4s5;s1s10;s2s11;s6s7;s13;s13;s18;s19;s20s21;s10;s10;s11;s11;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19595.inp" -scrdir="/scratch/" chk=000264762.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 000264762 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 35 35 14 14 14 14 14 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 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 15 16 8 10 11 12 13 14 9 14 8 17 12 17 9 12 15 23 24 16 25 26 18 19 27 28 29 30 31 32 20 33 21 34 22 35 22 36 37 1.7888 1.7886 1.3776 1.4839 1.4884 1.4047 1.4375 1.4396 1.4058 1.3332 1.3854 1.3682 1.3722 1.3584 1.4314 1.444 1.5318 1.1157 1.1196 1.5314 1.114 1.12 1.4072 1.4047 1.0824 1.11 1.1049 1.1101 1.1048 1.1045 1.3963 1.0878 1.3966 1.094 1.3987 1.0902 1.3985 1.0907 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 8 10 12 12 13 9 8 12 3 3 6 5 5 8 3 3 3 15 15 23 3 3 3 16 16 25 4 4 7 4 4 18 4 4 5 1 1 1 10 10 28 2 2 2 11 11 30 6 6 7 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 13 14 14 14 17 17 6 9 9 8 12 12 15 23 24 23 24 24 16 25 26 25 26 26 7 9 9 18 19 19 5 27 27 10 28 29 28 29 29 11 30 31 30 31 31 7 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 122.6547 120.5181 116.8252 128.1637 105.7357 126.097 106.4097 119.5694 113.5319 117.1598 125.0073 117.8328 133.0875 109.5738 117.3379 110.3907 108.9479 110.6485 110.8938 109.9694 105.9001 110.2895 109.1906 109.9327 111.1171 109.6829 106.5565 129.6138 106.0274 124.3573 118.8691 120.2507 120.8785 112.2524 121.6266 126.1153 107.9059 107.9051 107.9928 111.5107 112.7977 108.5568 107.8663 108.1031 108.0609 111.3619 112.8096 108.4849 127.3678 115.7115 116.9199 119.0593 121.1563 119.7782 119.055 120.7967 120.1418 120.5189 119.5342 119.9462 120.5765 119.419 120.0045 119.9077 120.0376 120.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 13 13 14 14 12 12 14 14 12 12 13 13 14 14 9 9 17 17 8 8 17 17 12 12 3 3 6 6 5 5 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 19 19 4 4 18 18 13 13 33 33 13 13 34 34 18 18 35 35 19 19 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 14 14 8 8 17 17 12 12 17 17 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 6 9 15 23 24 15 23 24 16 25 26 16 25 26 7 9 7 9 18 19 18 19 5 27 5 27 8 12 4 27 3 9 7 32 4 9 6 32 5 12 5 12 4 7 4 7 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 176.2922 -3.8303 -3.1794 176.6981 86.523 -151.4791 -35.4444 -93.9871 28.0108 144.0455 82.8859 -154.7441 -38.1817 -96.6156 25.7544 142.3169 0.5352 -179.0255 179.8774 0.3167 152.6408 -27.8272 -26.5756 152.9563 -0.2708 178.9091 179.0892 -1.7309 -179.5564 0.1106 0.0982 -179.0374 179.8645 -0.022 0.4558 -179.894 -178.9972 0.4914 -0.6677 179.6857 -0.3426 -179.9894 179.5341 -0.1127 -0.2753 -179.8654 179.4509 -0.1392 167.227 -74.4383 48.022 46.3835 164.7182 -72.8215 -70.4061 47.9287 170.389 170.7695 -70.7648 51.499 49.5399 168.0056 -69.7306 -68.0141 50.4516 172.7154 178.839 -2.0622 -0.6899 178.4089 -179.1225 1.7965 0.3999 -178.6811 0.4002 -179.9045 -178.7112 0.984 0.1837 -179.7921 179.2709 -0.705 0.1718 179.905 -179.5222 0.211 -0.4693 179.7976 179.5064 -0.2267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 11949 LenP2D= 37306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.72D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00355 0.00547 0.00584 0.00750 0.00944 0.01331 0.01558 0.01642 0.01671 0.01771 0.01823 0.01891 0.01966 0.02025 0.02054 0.02070 0.02084 0.02106 0.02108 0.02117 0.02122 0.02125 0.02153 0.02516 0.04183 0.04437 0.04574 0.04726 0.05427 0.05477 0.05544 0.05834 0.05852 0.09034 0.09057 0.12578 0.12659 0.14858 0.15805 0.15996 0.15999 0.15999 0.16000 0.16000 0.16005 0.16007 0.16048 0.16181 0.19955 0.21381 0.21999 0.22010 0.22083 0.22333 0.22963 0.23465 0.23896 0.24165 0.24549 0.24996 0.25003 0.25029 0.25031 0.25273 0.26578 0.27034 0.29241 0.29279 0.31575 0.31590 0.32031 0.32223 0.32559 0.32593 0.33137 0.33164 0.33201 0.33457 0.34333 0.34463 0.34732 0.34791 0.34955 0.35022 0.35202 0.35758 0.37639 0.38270 0.39838 0.41300 0.41697 0.42148 0.44280 0.44988 0.45431 0.45912 0.45947 0.46720 0.48901 0.49549 0.50412 0.52098 0.52285 0.55581 RFO step: Lambda=-8.48149131D-08. 1 2 0.00118173 0.00000077 0.00000045 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.56770 3.56945 2.61147 2.79974 2.80252 2.66387 2.71964 2.66315 2.66769 2.53150 2.60796 2.57633 2.57802 2.57862 2.70835 2.69968 2.90767 2.08669 2.08046 2.90479 2.08650 2.08144 2.67861 2.67655 2.05306 2.07572 2.07986 2.07537 2.07962 2.06731 2.66529 2.06912 2.66620 2.06386 2.67164 2.06964 2.67139 2.06968 2.06924 2.14276 2.08399 2.05643 2.23792 1.84693 2.19825 1.82521 2.08326 1.95278 2.04540 2.17983 2.05795 2.32066 1.92794 2.03452 1.93738 1.88876 1.92628 1.91488 1.89992 1.89620 1.93129 1.89110 1.91127 1.92186 1.90395 1.90415 2.23685 1.84221 2.20394 2.08436 2.09950 2.09931 1.98248 2.13065 2.16940 1.89956 1.84693 1.84591 1.94364 1.96869 1.95153 1.90081 1.85340 1.84518 1.94136 1.96874 1.94748 2.23370 2.02138 2.02809 2.08968 2.10534 2.08787 2.08287 2.08870 2.11130 2.10109 2.08440 2.09759 2.10811 2.07983 2.09525 2.08503 2.09818 2.09993 3.05453 -0.08801 -0.08695 3.05370 1.54053 -2.64041 -0.56760 -1.60117 0.50107 2.57389 1.46947 -2.70510 -0.62992 -1.67201 0.43660 2.51178 -0.00206 -3.12415 3.12646 0.00437 2.69167 -0.45611 -0.43438 2.70101 -0.00518 3.09906 3.12372 -0.05522 -3.12822 -0.00058 0.00357 -3.09971 -3.13274 0.00972 0.00994 -3.13912 -3.10646 0.01183 -0.02012 3.12898 -0.02977 3.12643 3.11087 -0.01611 -0.00247 -3.12505 3.12770 0.00513 2.98883 -1.26489 0.94595 0.90213 2.93160 -1.14075 -1.17074 0.85873 3.06957 3.05488 -1.19151 1.01207 0.96464 3.00144 -1.07817 -1.12454 0.91225 3.11583 3.10972 -0.05810 -0.02568 3.08969 -3.11989 0.04832 0.01545 -3.09952 0.01593 -3.14079 -3.09970 0.02676 0.00457 -3.13905 3.11919 -0.02443 0.00387 3.13583 -3.12248 0.00949 -0.01423 3.13701 3.12942 -0.00254 0.00004 0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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-0.00006 0.00015 -0.00012 0.00001 -0.00007 0.00009 0.00006 0.00000 -0.00007 0.00005 0.00003 -0.00008 0.00007 0.00001 -0.00009 -0.00001 -0.00008 -0.00005 0.00006 -0.00004 0.00010 -0.00002 -0.00011 -0.00010 0.00011 0.00005 0.00005 0.00005 -0.00004 -0.00002 0.00005 0.00010 -0.00015 0.00003 -0.00007 0.00004 0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00006 0.00002 0.00004 -0.00073 0.00001 -0.00048 0.00025 -0.00013 -0.00008 0.00001 -0.00037 -0.00032 -0.00023 -0.00062 -0.00055 -0.00042 -0.00039 -0.00032 -0.00019 -0.00018 0.00007 -0.00011 0.00014 0.00211 0.00204 0.00203 0.00196 0.00018 0.00003 0.00025 0.00010 0.00017 0.00051 -0.00043 -0.00027 0.00033 -0.00035 0.00043 -0.00044 0.00022 -0.00008 -0.00020 0.00067 -0.00028 -0.00063 0.00046 0.00010 -0.00041 -0.00016 -0.00013 0.00012 0.00050 0.00044 0.00059 0.00037 0.00030 0.00045 0.00032 0.00026 0.00041 0.00043 0.00034 0.00054 0.00028 0.00019 0.00039 0.00020 0.00012 0.00031 -0.00004 -0.00007 0.00003 0.00000 0.00010 0.00015 0.00003 0.00008 -0.00007 0.00000 -0.00004 0.00003 -0.00005 -0.00005 -0.00011 -0.00010 0.00004 0.00006 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 3.56799 3.56972 2.61148 2.79975 2.80252 2.66388 2.71970 2.66314 2.66764 2.53148 2.60798 2.57633 2.57803 2.57860 2.70833 2.69968 2.90759 2.08671 2.08041 2.90471 2.08653 2.08137 2.67864 2.67658 2.05304 2.07569 2.07982 2.07535 2.07960 2.06730 2.66528 2.06913 2.66622 2.06386 2.67166 2.06965 2.67138 2.06968 2.06925 2.14272 2.08402 2.05645 2.23802 1.84688 2.19821 1.82516 2.08321 1.95278 2.04547 2.17977 2.05794 2.32056 1.92797 2.03459 1.93742 1.88887 1.92614 1.91485 1.89986 1.89628 1.93123 1.89125 1.91115 1.92187 1.90389 1.90424 2.23692 1.84221 2.20387 2.08441 2.09953 2.09923 1.98255 2.13067 2.16931 1.89956 1.84685 1.84587 1.94371 1.96865 1.95163 1.90079 1.85329 1.84508 1.94147 1.96879 1.94753 2.23375 2.02134 2.02807 2.08973 2.10544 2.08772 2.08290 2.08863 2.11134 2.10112 2.08437 2.09760 2.10814 2.07978 2.09526 2.08497 2.09820 2.09997 3.05380 -0.08800 -0.08744 3.05395 1.54040 -2.64049 -0.56759 -1.60154 0.50075 2.57365 1.46886 -2.70564 -0.63034 -1.67240 0.43628 2.51159 -0.00224 -3.12408 3.12635 0.00451 2.69379 -0.45407 -0.43235 2.70297 -0.00500 3.09909 3.12398 -0.05512 -3.12805 -0.00007 0.00314 -3.09999 -3.13241 0.00937 0.01037 -3.13956 -3.10624 0.01175 -0.02032 3.12964 -0.03005 3.12580 3.11134 -0.01600 -0.00288 -3.12521 3.12758 0.00525 2.98933 -1.26445 0.94654 0.90250 2.93190 -1.14030 -1.17042 0.85899 3.06997 3.05531 -1.19117 1.01261 0.96492 3.00163 -1.07778 -1.12434 0.91237 3.11614 3.10968 -0.05817 -0.02565 3.08969 -3.11979 0.04847 0.01548 -3.09944 0.01586 -3.14079 -3.09974 0.02678 0.00452 -3.13910 3.11908 -0.02454 0.00391 3.13589 -3.12250 0.00947 -0.01421 3.13701 3.12943 -0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.006370 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922391e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 15 16 8 10 11 12 13 14 9 14 8 17 12 17 9 12 15 23 24 16 25 26 18 19 27 28 29 30 31 32 20 33 21 34 22 35 22 36 37 1.8879 1.8889 1.3819 1.4816 1.483 1.4097 1.4392 1.4093 1.4117 1.3396 1.3801 1.3633 1.3642 1.3645 1.4332 1.4286 1.5387 1.1042 1.1009 1.5371 1.1041 1.1014 1.4175 1.4164 1.0864 1.0984 1.1006 1.0982 1.1005 1.094 1.4104 1.0949 1.4109 1.0921 1.4138 1.0952 1.4136 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 8 10 12 12 13 9 8 12 3 3 6 5 5 8 3 3 3 15 15 23 3 3 3 16 16 25 4 4 7 4 4 18 4 4 5 1 1 1 10 10 28 2 2 2 11 11 30 6 6 7 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 13 14 14 14 17 17 6 9 9 8 12 12 15 23 24 23 24 24 16 25 26 25 26 26 7 9 9 18 19 19 5 27 27 10 28 29 28 29 29 11 30 31 30 31 31 7 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 122.7713 119.4037 117.825 128.2234 105.8215 125.9505 104.5767 119.362 111.8858 117.1927 124.8952 117.912 132.9637 110.4626 116.5694 111.0036 108.218 110.3678 109.7148 108.8573 108.6442 110.655 108.3518 109.5075 110.1145 109.0886 109.0999 128.1622 105.551 126.2765 119.4253 120.2924 120.2814 113.5875 122.0775 124.2975 108.8368 105.8215 105.763 111.3624 112.7976 111.8143 108.9086 106.1921 105.7209 111.2319 112.8007 111.5821 127.9813 115.8164 116.201 119.7299 120.6273 119.6259 119.3396 119.6738 120.9686 120.3838 119.4273 120.1832 120.7856 119.1653 120.049 119.4633 120.2171 120.3173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 13 13 14 14 12 12 14 14 12 12 13 13 14 14 9 9 17 17 8 8 17 17 12 12 3 3 6 6 5 5 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 19 19 4 4 18 18 13 13 33 33 13 13 34 34 18 18 35 35 19 19 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 14 14 8 8 17 17 12 12 17 17 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 6 9 15 23 24 15 23 24 16 25 26 16 25 26 7 9 7 9 18 19 18 19 5 27 5 27 8 12 4 27 3 9 7 32 4 9 6 32 5 12 5 12 4 7 4 7 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 175.0115 -5.0425 -4.9821 174.9639 88.2658 -151.2846 -32.5209 -91.7405 28.7091 147.4728 84.1947 -154.9905 -36.0919 -95.7992 25.0156 143.9142 -0.118 -179.0009 179.1331 0.2502 154.2215 -26.1334 -24.8884 154.7567 -0.297 177.5629 178.9762 -3.1639 -179.2337 -0.033 0.2045 -177.6005 -179.493 0.5571 0.5696 -179.8586 -177.9873 0.6776 -1.1525 179.2771 -1.7058 179.1315 178.2399 -0.9228 -0.1417 -179.0522 179.2043 0.2939 171.2471 -72.4729 54.1987 51.6884 167.9683 -65.36 -67.0784 49.2015 175.8732 175.0318 -68.2685 57.9874 55.2701 171.9698 -61.7744 -64.4316 52.2681 178.5239 178.1737 -3.3288 -1.4714 177.0261 -178.7566 2.7686 0.8854 -177.5894 0.9128 -179.9542 -177.5999 1.5331 0.262 -179.8544 178.7165 -1.3999 0.2216 179.6698 -178.9048 0.5435 -0.815 179.7373 179.3024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0999999999998 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7.083584 7.816654 8.363119 8.693724 3.090158 2.450396 3.911428 4.363451 4.255203 0.000000 2.429948 5.580726 2.744353 6.143671 4.189726 4.691441 6.270071 3.694594 4.217830 2.211611 3.161576 5.515568 7.515389 5.409737 1.100613 4.529258 5.812640 8.098944 8.472272 9.490000 9.805749 10.271166 2.587491 3.100079 2.656478 3.584587 6.015807 1.821091 0.000000 6.647585 2.435345 2.821955 6.328516 5.434342 2.733099 4.901816 3.094987 4.371773 3.956899 2.188986 5.057579 7.535392 6.439218 5.203568 1.098239 3.791803 8.784146 7.677228 9.980928 9.027606 10.096520 3.919552 4.386966 3.095481 2.468723 7.428251 5.686514 5.248020 0.000000 5.603610 2.430090 2.765178 6.917403 5.473027 3.944635 6.071686 3.659549 4.804863 3.232409 2.210200 5.845279 8.250192 6.654946 4.568639 1.100487 5.160740 9.359798 8.627832 10.648479 10.015767 10.950237 2.726167 3.704204 2.569120 3.102261 7.504843 5.316364 4.674390 1.818331 0.000000 8.330743 5.972197 4.443967 4.553966 5.199654 2.086742 2.092119 3.334359 3.814137 5.807008 4.650918 3.256089 5.203999 5.485239 6.521217 4.858651 1.093975 6.531964 4.886636 7.422407 6.029723 7.214385 6.491342 5.953609 5.693728 4.081848 6.540274 6.297985 6.641698 4.052990 5.652306 0.000000 7.648869 10.969230 6.996529 2.701064 3.999386 6.670865 4.971706 6.031314 4.635151 6.969262 8.376851 4.044424 2.188474 2.729194 6.848392 9.192679 6.178907 1.094933 3.452348 2.171394 3.916839 3.438670 8.009730 6.326368 8.953795 8.450328 2.263675 5.866300 7.617803 8.940213 9.338729 7.024659 0.000000 9.125129 9.216825 6.349817 2.699528 4.782169 4.759786 2.391280 4.999485 4.158420 7.100568 7.333269 2.779197 2.174969 4.056226 7.701307 7.613613 3.632322 3.443586 1.092148 3.923128 2.183852 3.449126 8.008081 6.629107 8.303819 7.175831 4.674786 7.074173 8.291656 6.886911 7.975746 3.997813 4.350824 0.000000 10.127527 13.093572 9.285796 4.633710 6.380306 8.589183 6.473667 8.186943 6.828260 9.381487 10.614936 5.915828 3.435614 5.061241 9.323490 11.332506 7.809571 2.169475 3.926424 1.095209 3.437352 2.180636 10.415673 8.711378 11.279897 10.595052 4.599624 8.337508 10.064394 10.935719 11.519281 8.449743 2.489904 5.018173 0.000000 11.295641 11.678701 8.821006 4.640306 6.909157 7.215576 4.792358 7.470489 6.524695 9.492918 9.824128 5.142941 3.429738 5.893467 9.976885 10.108794 6.007440 3.917687 2.167079 3.436524 1.095225 2.179092 10.429454 8.948728 10.782754 9.618483 6.164286 9.235457 10.592162 9.347354 10.461936 6.172449 5.011897 2.506801 4.346120 0.000000 11.727209 13.415191 10.050904 5.362393 7.538950 8.823370 6.420615 8.777795 7.578197 10.448434 11.236432 6.344089 3.923503 6.281609 10.659615 11.734467 7.757864 3.442542 3.447050 2.180824 2.181776 1.094997 11.455376 9.811973 12.071913 11.099521 6.146193 9.761653 11.348031 11.122462 12.010965 8.124522 4.341579 4.354548 2.515510 2.514807 0.000000 0.3657956 0.1114360 0.0870297 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 11928 LenP2D= 37197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.22D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1772.92825727576 -1772.92750029431 0.000756981448 -1773.09518922715 -0.167688932843 -1773.07450585658 0.020683370574 -1773.16546087594 -0.090955019362 -1773.17479390283 -0.009333026887 -1773.17611099053 -0.001317087700 -1773.17628303935 -0.000172048826 -1773.17629960028 -0.000016560922 -1773.17655420807 -0.000254607790 -1773.17655384991 0.000000358152 -1773.17655465624 -0.000000806330 -1773.17655490220 -0.000000245956 -1773.17655494477 -0.000000042564 -1773.17655494815 -0.000000003383 -1773.17655494842 -0.000000000274 -1773.17655494839 0.000000000037 -1773.17655494842 -0.000000000033 -1773.17655495 18 1.766840477876e+03 -8.021948724575e+03 2.556177688384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59391074e+00 3.04453679e-01 -1.54203308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 7 7 7 7 7 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 1 1 1 0.011481959 0.034907737 -0.007903418 0.033813085 -0.016521792 0.004470582 0.005916146 0.002542453 -0.001295484 0.006883777 0.009442849 -0.002563526 0.004360019 0.007970497 -0.001514959 -0.000508211 -0.000199376 0.000261936 -0.011512166 0.004192753 -0.001810347 -0.000619699 -0.006686339 0.002016661 -0.014289996 -0.002272323 -0.000331498 -0.004607004 -0.005468907 -0.011294091 -0.008411703 -0.000092608 0.011505444 0.016281352 -0.004670722 0.000825120 0.012758512 0.003974251 -0.000310273 -0.004300623 -0.021476752 0.006772892 -0.014460674 -0.021909087 0.013598667 -0.028233476 0.004949393 -0.010143261 0.006541024 0.001893723 0.000101552 0.002914561 0.002549967 0.000037005 0.008062184 -0.008868298 -0.002445342 -0.006570517 0.008786979 0.001384001 -0.003545804 -0.008874720 -0.001293269 -0.011279784 -0.002114994 0.000243176 -0.003933980 -0.001601611 0.006568212 0.004580827 -0.002138591 0.009827973 -0.004648845 -0.001520810 -0.005056135 -0.000380497 0.004620711 -0.009758172 -0.000594143 0.002384073 -0.001557317 0.005261741 -0.002025452 -0.004336396 0.000894966 -0.001163150 -0.003384443 0.002691475 0.005887109 0.003241543 0.000367768 0.001530782 0.003037273 -0.000908687 0.006668782 -0.001818355 0.002301171 0.003715476 0.001585479 0.001006130 0.002328568 0.000962109 -0.002091631 0.002662274 0.000843679 -0.000890012 -0.002800607 -0.000674534 -0.004329248 -0.000602235 0.000207515 0.034907737 0.008418797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1773.18758834509 -1773.18760145290 -0.000013107812 -1773.18760109738 0.000000355527 -1773.18760156316 -0.000000465782 -1773.18760157176 -0.000000008605 -1773.18760157469 -0.000000002923 -1773.18760157489 -0.000000000203 -1773.18760157483 0.000000000062 -1773.18760157488 -0.000000000055 -1773.18760157 9 1.766552718609e+03 -7.998738557436e+03 2.544672049396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V -100.689305 -100.688916 -14.090617 -14.059193 -14.022260 -14.015438 -14.010831 -10.007893 -9.993296 -9.985463 -9.975357 -9.974486 -9.959083 -9.958779 -9.957128 -9.955255 -9.954091 -9.929884 -9.926543 -9.923608 -9.922553 -9.921027 -9.167937 -9.167547 -6.993696 -6.993275 -6.980157 -6.979810 -6.979772 -6.979449 -0.974532 -0.925591 -0.892565 -0.855806 -0.819096 -0.788126 -0.777218 -0.769651 -0.726389 -0.702376 -0.696527 -0.694062 -0.669099 -0.618128 -0.610037 -0.601097 -0.581533 -0.578213 -0.559590 -0.529978 -0.519519 -0.498543 -0.482367 -0.471870 -0.454038 -0.444766 -0.441003 -0.431102 -0.429304 -0.418952 -0.416226 -0.409375 -0.404340 -0.395623 -0.390217 -0.376389 -0.371907 -0.363310 -0.350588 -0.348134 -0.342098 -0.339107 -0.336251 -0.322797 -0.321733 -0.285648 -0.272744 -0.263397 -0.257850 -0.254051 -0.253544 -0.253232 -0.246183 -0.245332 -0.227268 -0.216267 -0.204836 -0.083171 -0.067617 -0.056914 -0.045246 -0.036091 -0.021245 -0.013770 0.066399 0.068892 0.078248 0.084737 0.085868 0.087013 0.091500 0.095674 0.105041 0.108520 0.111996 0.119206 0.124653 0.125405 0.137140 0.148516 0.152429 0.157231 0.159941 0.170760 0.176711 0.179986 0.184052 0.192708 0.198012 0.201392 0.204951 0.207145 0.223710 0.226354 0.234319 0.234738 0.243121 0.246737 0.256530 0.262189 0.266733 0.276277 0.279179 0.283401 0.285596 0.290819 0.297085 0.305752 0.313179 0.316131 0.319279 0.323602 0.330694 0.336606 0.344013 0.350899 0.356782 0.367787 0.371344 0.375397 0.378176 0.382808 0.386427 0.391469 0.394500 0.398248 0.407637 0.411273 0.419522 0.424466 0.431370 0.446408 0.459035 0.462392 0.469676 0.493949 0.497831 0.507898 0.516275 0.528797 0.552042 0.562377 0.571717 0.584548 0.607037 0.609568 0.612474 0.619977 0.628362 0.640612 0.644199 0.650171 0.661698 0.676123 0.688322 0.691735 0.699744 0.713052 0.725491 0.735394 0.748100 0.754555 0.766242 0.785507 0.801755 0.822237 0.840744 0.849030 0.877811 0.881623 0.890656 0.895905 0.921486 0.930501 0.933794 0.940386 0.949842 0.954338 0.974636 0.987309 0.993823 1.030430 1.035434 1.056724 1.073076 1.080638 1.108506 1.114321 1.131720 1.133073 1.171453 1.176452 1.189476 1.192577 1.213626 1.233077 1.260509 1.292069 1.310107 1.401931 1.448541 1.455329 1.466247 1.483287 1.513211 1.571845 5.903464 5.904412 5.906305 5.908338 5.922828 5.923638 8.664079 8.676381 22.273228 22.360767 22.444523 22.481715 22.487179 22.496203 22.527382 22.538792 22.580184 22.593849 22.614972 22.617751 22.661191 22.722925 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22404 0.97396 1.01231 1.08202 0.92774 1.80139 1.78553 1.80049 0.22786 0.22909 0.22792 0.90134 0.69951 0.88983 0.94621 0.64716 0.93850 0.74383 1.22404 0.97398 1.01225 1.08184 0.92862 1.78741 1.79852 1.80148 0.22892 0.22811 0.22785 0.72374 0.86439 0.90236 0.67681 0.89790 0.95871 1.15916 0.83108 0.81478 0.72365 0.94798 0.97100 1.16045 0.03768 0.10626 0.38277 1.15920 0.83098 0.82940 0.73211 0.98617 0.99220 1.11131 0.11464 0.10278 0.40468 1.15981 0.83021 0.88550 0.78965 1.00179 1.01929 0.88668 0.04311 0.16849 0.29368 1.15968 0.83038 0.87802 0.74738 1.09076 0.95586 0.90227 0.17591 0.03801 0.31152 1.15975 0.83030 0.88642 0.74731 1.08282 0.95914 0.89100 0.15868 0.03735 0.28575 1.17437 0.81404 0.77243 0.27415 0.88454 0.88080 0.79488 0.02402 -0.01063 0.18148 1.17420 0.81391 0.74818 0.41569 0.91874 0.84824 0.87063 -0.02023 0.07962 0.24131 1.17432 0.81421 0.73631 0.63953 0.98468 0.75384 0.90118 0.18739 0.03396 0.13178 1.17433 0.81420 0.73826 0.62098 0.81821 0.90297 0.91503 0.10640 0.10265 0.13752 1.17428 0.81401 0.76455 0.28996 0.86180 0.88827 0.83943 0.07096 -0.00339 0.19437 1.17437 0.81413 0.76465 0.31489 0.79148 0.95333 0.83423 -0.09128 -0.18906 0.18054 1.17439 0.81415 0.77871 0.44518 0.88211 0.86813 0.82427 0.12486 0.12973 0.20734 1.17448 0.81408 0.73709 0.77322 0.96915 0.70912 0.90288 0.28637 0.07331 0.14846 1.17448 0.81408 0.73620 0.77238 0.76448 0.90131 0.91544 0.14478 0.20685 0.15942 1.17445 0.81419 0.78256 0.47462 0.84092 0.95407 0.76489 0.21853 0.15788 0.20312 1.17434 0.81409 0.75011 0.54980 0.92124 0.91884 0.78759 0.03701 0.16877 0.24227 1.17436 0.81406 0.75468 0.55272 0.94189 0.91904 0.76188 0.05970 0.13608 0.22700 1.17441 0.81414 0.75552 0.53315 0.92003 0.92376 0.76121 0.04386 0.06452 0.23357 1.17442 0.81412 0.75623 0.53581 0.91436 0.93356 0.75556 -0.01440 0.11788 0.23590 1.17442 0.81417 0.75612 0.53435 0.94152 0.90186 0.76035 0.14155 -0.01394 0.22960 0.51247 0.24410 0.50737 0.20688 0.51300 0.25028 0.50704 0.21946 0.51223 0.21259 0.50788 0.18231 0.51088 0.22844 0.50776 0.18430 0.51100 0.22892 0.51544 0.23552 0.51559 0.24601 0.50763 0.19524 0.51525 0.25224 0.51495 0.25148 0.51505 0.24995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl N N N N N 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 H H H -0.058724 -0.060781 -0.134825 -0.263445 -0.078224 -0.089795 -0.038523 0.209905 -0.090297 -0.357200 -0.330551 0.105765 0.452724 -0.248863 -0.588155 -0.589432 -0.385242 -0.364065 -0.341400 -0.224184 -0.223448 -0.239990 0.243436 0.285750 0.236716 0.273496 0.275178 0.309811 0.260682 0.307938 0.260080 0.249048 0.238400 0.297130 0.232510 0.233577 0.234998 0.00000 -1.72322750e+00 2.42325358e-01 -1.21103299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3800 0.6159 -0.3078 4.4338 -140.7009 -154.3935 -143.5126 -0.9085 1.1751 2.8881 5.5014 -8.1911 2.6897 -0.9085 1.1751 2.8881 -482.6131 -101.7052 9.6911 -179.8867 32.4740 9.1363 -51.5942 -13.6346 1.8744 -9.7132 -11752.4235 -3502.5085 -316.6801 269.1328 62.6448 -234.1823 -78.8796 17.8724 -51.5616 -2725.1296 -2070.6263 -605.8420 5.6939 19.1500 -19.6550 0 -1773.1876016 4.484E-9 2.123E-5 4.0901564,-6.0899137,1.9997573,-0.6754709,0.873675,2.1472648 C01 [X(C15H15Cl2N5)] -1.7232275 0.2423254 -0.1211033 @ 0.000008206 0.000035702 -0.000004630 0.000020227 -0.000018574 -0.000003304 0.000020668 -0.000008021 -0.000017323 -0.000002894 -0.000000127 -0.000021604 0.000012838 0.000015826 -0.000057959 0.000002729 -0.000025050 -0.000032088 -0.000001669 -0.000019632 0.000004619 -0.000026514 0.000011487 0.000054325 -0.000014867 -0.000031523 0.000028679 0.000008238 -0.000048794 -0.000050242 -0.000008997 0.000042915 0.000060500 0.000026735 0.000013115 -0.000044683 0.000026599 0.000024615 0.000001604 -0.000017447 -0.000007359 0.000065381 -0.000025213 -0.000008755 0.000036231 -0.000038262 0.000001843 -0.000014229 0.000001787 0.000021821 0.000039222 -0.000007336 -0.000012636 -0.000025219 -0.000032089 -0.000026234 0.000000399 0.000013330 0.000013854 0.000005320 -0.000007228 0.000023997 0.000005988 -0.000010539 -0.000019880 0.000000001 0.000018710 0.000010759 0.000009339 -0.000000661 -0.000015914 0.000030654 0.000022832 0.000004742 -0.000012583 -0.000016948 0.000012195 -0.000034824 0.000003823 0.000001220 0.000006529 0.000007210 0.000000490 -0.000002598 0.000002668 -0.000006532 -0.000019341 0.000004746 -0.000004435 -0.000003259 0.000003555 -0.000000297 0.000006382 0.000003237 -0.000002881 -0.000021585 -0.000009754 0.000009830 0.000006069 0.000008412 0.000007194 0.000007708 0.000003289 0.000004342 0.000000277 0.000003100 -0.000002529 -0.000002505 -0.000002523 0.000003228 -0.000001253 321.0999999999998 AuxInfo=1/0/N:22,20,21,18,19,15,16,10,11,17,14,13,9,8,12,1,2,6,7,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:37ClClNNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s4s5;s1s10;s2s11;s6s7;s13;s13;s18;s19;s20s21;s10;s10;s11;s11;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264762 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15Cl2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.0999999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,15,16,10,11,17,14,13,9,8,12,1,2,6,7,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:37ClClNNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s4s5;s1s10;s2s11;s6s7;s13;s13;s18;s19;s20s21;s10;s10;s11;s11;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20230.inp" -scrdir="/scratch/" chk=000264762-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 000264762 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 35 35 14 14 14 14 14 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 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000026 0.058869 0.014766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.036154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.3261529948 266 612 266 87 87 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0999999999998 AuxInfo=1/0/N:22,20,21,18,19,15,16,10,11,17,14,13,9,8,12,1,2,6,7,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:37ClClNNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s4s5;s1s10;s2s11;s6s7;s13;s13;s18;s19;s20s21;s10;s10;s11;s11;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.123667 0.000000 4.143611 4.147449 0.000000 6.658873 8.474577 4.755981 0.000000 4.400509 7.259643 3.187623 2.300324 0.000000 6.325714 4.682355 2.357419 4.107200 3.784529 0.000000 7.520198 7.075287 4.261328 2.494952 3.649223 2.451611 0.000000 5.044722 4.944331 1.381928 3.599908 2.608580 1.380075 2.882604 0.000000 5.086762 6.338318 2.495970 2.260059 1.411681 2.410487 2.491659 1.433198 0.000000 2.794225 4.976229 1.481559 5.091816 3.012736 3.745302 5.268533 2.514203 3.006484 0.000000 4.915802 2.795075 1.483032 6.060069 4.658903 2.743653 5.094407 2.474166 3.829015 2.538816 0.000000 6.446839 7.205434 3.742848 1.409657 2.333205 2.718920 1.364230 2.434457 1.428608 4.426505 4.895999 0.000000 7.985415 9.750942 6.162177 1.439173 3.675616 5.242526 3.143597 4.945569 3.671970 6.529543 7.417667 2.562974 0.000000 5.512280 8.424525 4.426365 1.409276 1.339613 4.518393 3.584732 3.595698 2.176993 4.351197 5.867707 2.248655 2.537464 0.000000 1.887946 5.921197 2.489314 5.417607 3.296310 4.536701 5.862292 3.323692 3.571616 1.538671 3.365299 4.935449 6.805671 4.540596 0.000000 5.905375 1.888869 2.484038 6.699681 5.450047 3.228766 5.541374 3.236974 4.562390 3.398152 1.537148 5.494519 8.005226 6.600040 4.581820 0.000000 7.356857 5.853913 3.609220 3.628467 4.106701 1.363337 1.364548 2.368206 2.720608 4.879263 4.104871 2.260739 4.474232 4.445209 5.582791 4.475432 0.000000 8.319103 10.930187 7.135315 2.466743 4.308408 6.471036 4.480110 6.025213 4.664751 7.297470 8.462117 3.776181 1.417456 3.008204 7.353637 9.163758 5.785208 0.000000 9.129498 9.982562 6.794133 2.476632 4.747306 5.442773 3.064490 5.474834 4.413433 7.377972 7.904450 3.073393 1.416368 3.769269 7.824033 8.314590 4.406987 2.457636 0.000000 9.704906 12.181670 8.486036 3.756992 5.707539 7.642933 5.456408 7.324205 5.999513 8.695158 9.780166 4.980181 2.445670 4.399858 8.759960 10.432851 6.807414 1.410414 2.831273 0.000000 10.403164 11.343230 8.201364 3.760638 6.042806 6.796540 4.371894 6.879046 5.805393 8.761848 9.302761 4.470705 2.440294 4.947313 9.154111 9.699476 5.685829 2.822503 1.410893 2.441961 0.000000 10.669622 12.376746 8.962580 4.267433 6.453443 7.790896 5.420364 7.699046 6.485939 9.354365 10.162643 5.267948 2.828507 5.210174 9.578125 10.679919 6.773328 2.450531 2.455741 1.413770 1.413639 0.000000 2.885217 4.525899 2.106481 6.111157 4.036276 4.418102 6.166172 3.349281 4.012556 1.104229 2.598590 5.408119 7.544820 5.361635 2.175576 3.149378 5.646242 8.334709 8.343305 9.726344 9.733779 10.363117 0.000000 3.016373 5.742696 2.131304 4.532244 2.382251 4.010711 5.094461 2.686904 2.708192 1.100932 3.406782 4.085287 5.939328 3.658097 2.162078 4.016054 4.949811 6.658271 6.832499 8.042589 8.187101 8.726753 1.791271 0.000000 4.422790 2.924508 2.109404 6.812992 5.167374 3.780121 6.067834 3.336188 4.564259 2.586116 1.104126 5.750060 8.206249 6.447755 3.100522 2.179277 5.134270 9.151076 8.806402 10.505567 10.206471 10.988866 2.364860 3.623218 0.000000 5.651468 2.994741 2.122148 6.121082 5.032387 2.440478 4.826824 2.627669 4.016335 3.384835 1.101449 4.861208 7.395541 6.127683 3.947505 2.164115 3.704481 8.471651 7.787006 9.738825 9.149790 10.048928 3.623994 4.228609 1.796709 0.000000 5.738137 9.375874 5.334979 2.189201 2.148278 5.599208 4.583259 4.626199 3.231898 5.035483 6.803227 3.286528 2.842272 1.086431 5.084080 7.539388 5.514977 2.814681 4.176383 4.127749 5.147856 5.137149 5.997457 4.246823 7.300330 7.122069 0.000000 2.429334 6.683214 2.864836 4.657635 2.658626 4.476513 5.373331 3.246825 3.113579 2.192111 3.966403 4.350512 5.982351 3.754643 1.098425 5.234946 5.310422 6.421624 7.083585 7.816655 8.363119 8.693724 3.090158 2.450396 3.911428 4.363450 4.255203 0.000000 2.429948 5.580726 2.744352 6.143671 4.189726 4.691441 6.270071 3.694593 4.217829 2.211611 3.161575 5.515568 7.515389 5.409738 1.100612 4.529258 5.812640 8.098944 8.472272 9.490000 9.805749 10.271166 2.587491 3.100079 2.656478 3.584586 6.015807 1.821091 0.000000 6.647585 2.435345 2.821955 6.328515 5.434342 2.733098 4.901815 3.094988 4.371772 3.956900 2.188987 5.057579 7.535392 6.439218 5.203568 1.098240 3.791802 8.784145 7.677227 9.980928 9.027605 10.096520 3.919553 4.386966 3.095481 2.468723 7.428251 5.686514 5.248020 0.000000 5.603610 2.430090 2.765178 6.917403 5.473027 3.944635 6.071686 3.659550 4.804864 3.232409 2.210200 5.845279 8.250193 6.654947 4.568639 1.100487 5.160741 9.359799 8.627832 10.648480 10.015767 10.950238 2.726167 3.704205 2.569121 3.102261 7.504843 5.316365 4.674390 1.818332 0.000000 8.330743 5.972198 4.443967 4.553965 5.199654 2.086742 2.092118 3.334358 3.814136 5.807008 4.650919 3.256088 5.203999 5.485239 6.521217 4.858651 1.093974 6.531964 4.886635 7.422407 6.029722 7.214384 6.491342 5.953609 5.693729 4.081849 6.540273 6.297986 6.641698 4.052989 5.652307 0.000000 7.648870 10.969230 6.996530 2.701064 3.999387 6.670866 4.971707 6.031315 4.635151 6.969262 8.376852 4.044424 2.188474 2.729194 6.848393 9.192680 6.178908 1.094933 3.452348 2.171394 3.916839 3.438670 8.009730 6.326368 8.953795 8.450328 2.263675 5.866301 7.617803 8.940213 9.338730 7.024658 0.000000 9.125129 9.216825 6.349817 2.699528 4.782169 4.759786 2.391280 4.999485 4.158420 7.100568 7.333270 2.779196 2.174969 4.056226 7.701306 7.613613 3.632322 3.443586 1.092148 3.923128 2.183852 3.449126 8.008081 6.629107 8.303819 7.175831 4.674786 7.074173 8.291655 6.886910 7.975747 3.997812 4.350824 0.000000 10.127528 13.093572 9.285796 4.633711 6.380306 8.589183 6.473667 8.186943 6.828261 9.381487 10.614937 5.915828 3.435613 5.061241 9.323490 11.332507 7.809572 2.169476 3.926425 1.095209 3.437352 2.180636 10.415673 8.711378 11.279898 10.595052 4.599624 8.337509 10.064394 10.935719 11.519282 8.449742 2.489904 5.018173 0.000000 11.295642 11.678701 8.821006 4.640307 6.909157 7.215576 4.792359 7.470490 6.524695 9.492918 9.824129 5.142941 3.429739 5.893467 9.976885 10.108794 6.007440 3.917687 2.167079 3.436524 1.095225 2.179092 10.429454 8.948728 10.782754 9.618483 6.164286 9.235458 10.592163 9.347354 10.461937 6.172449 5.011897 2.506802 4.346121 0.000000 11.727209 13.415192 10.050904 5.362393 7.538950 8.823370 6.420615 8.777795 7.578198 10.448433 11.236433 6.344089 3.923503 6.281608 10.659615 11.734467 7.757864 3.442542 3.447050 2.180823 2.181776 1.094997 11.455376 9.811973 12.071913 11.099521 6.146193 9.761654 11.348031 11.122461 12.010965 8.124521 4.341579 4.354548 2.515510 2.514806 0.000000 C15H15Cl2N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0999999999998 AuxInfo=1/0/N:22,20,21,18,19,15,16,10,11,17,14,13,9,8,12,1,2,6,7,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2/rA:37ClClNNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s4s5;s1s10;s2s11;s6s7;s13;s13;s18;s19;s20s21;s10;s10;s11;s11;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3657956 0.1114360 0.0870297 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= 14535 NPrTT= 72895 LenC2= 11928 LenP2D= 37197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.22D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1772.94588504484 -1772.94534326360 0.000541781244 -1773.11167735689 -0.166334093290 -1773.08733296243 0.024344394461 -1773.17592809519 -0.088595132760 -1773.18571905522 -0.009790960034 -1773.18714372370 -0.001424668473 -1773.18731614724 -0.000172423545 -1773.18733081475 -0.000014667507 -1773.18759887898 -0.000268064232 -1773.18759853075 0.000000348236 -1773.18759932211 -0.000000791360 -1773.18759957210 -0.000000249994 -1773.18759960600 -0.000000033906 -1773.18759960944 -0.000000003432 -1773.18759960977 -0.000000000335 -1773.18759960982 -0.000000000050 -1773.18759960978 0.000000000036 -1773.18759961 18 1.766552674239e+03 -7.998738386270e+03 2.544671959427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061432. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.33D+02 1.59D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.45D+02 2.67D+00. 111 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.57D-01 8.09D-02. 111 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.33D-04 1.43D-03. 93 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.41D-07 2.89D-05. 15 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.14D-11 2.42D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.01D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 554 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.764 -2.187 229.504 2.724 -11.033 105.949 592.265 2.218 464.149 5.699 -36.764 175.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3576.600S Tue Mar 6 00:19:50 2018 -100.68931 -100.68892 -14.09062 -14.05920 -14.02226 -14.01544 -14.01083 -10.00789 -9.99329 -9.98547 -9.97536 -9.97449 -9.95908 -9.95878 -9.95713 -9.95526 -9.95409 -9.92988 -9.92654 -9.92361 -9.92255 -9.92103 -9.16794 -9.16755 -6.99370 -6.99327 -6.98016 -6.97981 -6.97977 -6.97945 -0.97453 -0.92559 -0.89257 -0.85581 -0.81910 -0.78812 -0.77722 -0.76965 -0.72639 -0.70238 -0.69653 -0.69406 -0.66910 -0.61813 -0.61004 -0.60110 -0.58153 -0.57821 -0.55959 -0.52998 -0.51952 -0.49854 -0.48237 -0.47187 -0.45404 -0.44477 -0.44100 -0.43110 -0.42930 -0.41895 -0.41623 -0.40938 -0.40434 -0.39562 -0.39022 -0.37639 -0.37191 -0.36331 -0.35059 -0.34813 -0.34210 -0.33911 -0.33625 -0.32280 -0.32173 -0.28565 -0.27274 -0.26340 -0.25785 -0.25405 -0.25354 -0.25323 -0.24618 -0.24533 -0.22727 -0.21627 -0.20484 -0.08317 -0.06762 -0.05691 -0.04525 -0.03609 -0.02125 -0.01377 0.06640 0.06888 0.07825 0.08473 0.08587 0.08701 0.09150 0.09566 0.10504 0.10852 0.11199 0.11920 0.12465 0.12541 0.13714 0.14852 0.15243 0.15723 0.15994 0.17076 0.17671 0.17998 0.18405 0.19270 0.19801 0.20139 0.20495 0.20715 0.22371 0.22636 0.23432 0.23474 0.24311 0.24674 0.25652 0.26219 0.26674 0.27627 0.27918 0.28340 0.28560 0.29081 0.29709 0.30576 0.31319 0.31613 0.31928 0.32360 0.33069 0.33661 0.34402 0.35091 0.35677 0.36779 0.37136 0.37540 0.37818 0.38280 0.38642 0.39147 0.39450 0.39824 0.40763 0.41127 0.41953 0.42447 0.43139 0.44642 0.45903 0.46240 0.46968 0.49395 0.49784 0.50791 0.51629 0.52880 0.55204 0.56238 0.57172 0.58455 0.60704 0.60957 0.61248 0.61998 0.62836 0.64060 0.64420 0.65017 0.66170 0.67612 0.68832 0.69174 0.69974 0.71305 0.72549 0.73539 0.74810 0.75456 0.76623 0.78550 0.80176 0.82223 0.84075 0.84902 0.87782 0.88162 0.89065 0.89591 0.92149 0.93050 0.93379 0.94039 0.94984 0.95433 0.97463 0.98732 0.99384 1.03043 1.03544 1.05672 1.07307 1.08064 1.10851 1.11432 1.13171 1.13308 1.17144 1.17645 1.18947 1.19257 1.21363 1.23308 1.26051 1.29207 1.31011 1.40195 1.44855 1.45532 1.46625 1.48330 1.51321 1.57184 5.90347 5.90441 5.90630 5.90834 5.92282 5.92364 8.66408 8.67638 22.27323 22.36077 22.44452 22.48171 22.48718 22.49620 22.52738 22.53879 22.58018 22.59385 22.61497 22.61775 22.66119 22.72293 22.75491 31.47146 31.49199 31.51619 31.55267 31.56974 217.53834 217.55262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl N N N N N 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 H H H -0.058720 -0.060801 -0.134805 -0.263461 -0.078240 -0.089838 -0.038589 0.209937 -0.090251 -0.357244 -0.330588 0.105872 0.452785 -0.248886 -0.588140 -0.589419 -0.385267 -0.364105 -0.341392 -0.224180 -0.223454 -0.239990 0.243446 0.285759 0.236719 0.273520 0.275170 0.309805 0.260679 0.307937 0.260078 0.249052 0.238413 0.297117 0.232511 0.233574 0.234999 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 Cl Cl N N N N N C C C C C C C C C C C C C C C -0.058720 -0.060801 -0.134805 -0.263461 -0.078240 -0.089838 -0.038589 0.209937 -0.090251 0.171961 0.179650 0.105872 0.452785 0.026284 -0.017655 -0.021405 -0.136214 -0.125692 -0.044275 0.008331 0.010121 -0.004991 0.00000 -1.72056968e+00 2.52134897e-01 -1.38080739e-01 3.53763723e+02 -2.18706372e+00 2.29504370e+02 2.72374112e+00 -1.10330600e+01 1.05949371e+02 -4.7984 -2.5281 -0.0008 0.0009 0.0010 3.6906 22.4260 29.2444 35.5515 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 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|A|A|A|A|A|A 22.2774 29.2329 35.5392 38.8533 42.7837 71.7670 91.6828 101.8142 107.8425 145.3384 178.0705 201.8683 218.0317 226.0143 237.5163 253.4947 273.7258 326.7851 348.0011 372.4922 392.4166 404.0804 473.0461 503.8218 534.2901 561.7592 594.2662 613.3055 618.5580 639.8372 664.3817 670.9859 692.8757 699.1410 701.8901 709.1565 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