Gaussian 09 GINC-KIMIK2033 CBGUSER 000212771 EM64L-G09RevD.01 18-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 351.09949999999975 0 1 AuxInfo=1/0/N:24,22,23,19,20,18,15,14,10,21,17,13,9,8,11,12,16,2,1,6,7,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:36ClClO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s10;s10;s14;s15;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13821.inp" -scrdir="/scratch/" chk=000212771.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 000212771 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 17 21 11 12 16 8 11 13 9 12 16 9 14 15 11 12 25 26 19 20 17 27 18 28 21 18 29 22 30 23 31 32 33 24 34 24 35 36 1.7199 1.7671 1.2094 1.211 1.2034 1.4427 1.4175 1.4553 1.4521 1.4321 1.4611 1.4159 1.4082 1.409 1.5189 1.5063 1.1221 1.1119 1.4067 1.4031 1.392 1.0943 1.3923 1.0949 1.506 1.3991 1.0917 1.3955 1.0897 1.3976 1.0922 1.1182 1.1147 1.3995 1.0902 1.3978 1.0903 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 12 6 6 9 7 7 8 11 11 11 12 12 25 3 3 6 4 4 7 6 6 19 8 8 17 9 9 18 5 5 7 1 1 14 15 15 17 13 13 22 13 13 23 2 2 2 16 16 32 19 19 24 20 20 24 22 22 23 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 11 13 13 12 16 16 9 14 14 8 15 15 12 25 26 25 26 26 6 10 10 7 10 10 19 20 20 17 27 27 18 28 28 7 21 21 14 18 18 17 29 29 22 30 30 23 31 31 16 32 33 32 33 33 24 34 34 24 35 35 23 36 36 121.365 117.0586 121.5096 119.3846 117.0677 123.5386 122.5624 117.872 119.553 121.9941 118.3429 119.6609 111.1654 108.0302 111.8771 108.6077 112.2696 104.5407 121.8828 122.5682 115.5477 119.9019 123.5356 116.5527 118.5623 120.4988 120.9383 119.2817 120.1076 120.6081 120.7029 119.6062 119.6654 118.6071 125.445 115.9478 119.0084 119.0687 121.9218 118.8742 120.5259 120.5986 119.0864 120.7992 120.1138 119.0238 120.7537 120.2033 108.8633 109.3262 109.1855 111.5305 112.357 105.4975 120.4676 119.5771 119.9547 120.5574 119.4181 120.0244 119.9241 119.992 120.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 8 8 13 13 8 8 11 11 12 12 16 16 9 9 16 16 9 9 12 12 6 6 14 14 6 6 9 9 7 7 8 8 12 12 25 25 26 26 11 11 25 25 26 26 6 6 20 20 6 6 19 19 8 8 27 27 9 9 28 28 5 5 5 7 7 7 1 1 14 14 13 13 30 30 13 13 31 31 19 19 34 34 20 20 35 35 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 14 9 14 3 10 3 10 19 20 19 20 8 15 8 15 4 10 4 10 5 21 5 21 7 15 7 15 17 27 17 27 18 28 18 28 3 6 3 6 3 6 4 7 4 7 4 7 22 30 22 30 23 31 23 31 1 18 1 18 17 29 17 29 2 32 33 2 32 33 15 29 15 29 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 36 -51.9304 126.7678 130.9991 -50.3027 -169.6813 10.7363 7.2585 -172.3238 -42.0392 138.2506 140.8948 -38.8154 55.0315 -125.4912 -126.0315 53.4458 168.418 -12.6788 -10.4463 168.4569 -4.1562 175.7368 174.7324 -5.3745 -2.0934 178.436 179.2296 -0.241 -179.1712 1.4023 -0.4325 -179.859 -178.8076 -0.6499 0.6823 178.84 -112.1804 67.3988 6.8889 -173.5319 121.4222 -58.9985 112.3138 -66.5455 -6.409 174.7316 -121.5056 59.635 179.85 -0.4578 -0.4411 179.2511 179.8219 1.4124 0.1186 -178.2908 -179.6959 0.6952 -0.2723 -179.8813 -0.4345 179.1399 -178.5912 0.9832 4.6467 -116.0676 125.7128 -175.2381 64.0477 -54.1719 -179.8704 0.5555 -0.2617 -179.8358 0.3181 -179.9656 -179.3763 0.34 0.3311 -179.5953 178.7495 -1.1769 0.1233 179.84 -179.592 0.1247 -0.4537 179.8299 179.4722 -0.2442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 13355 LenP2D= 42147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.01D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00716 0.00864 0.00945 0.01079 0.01127 0.01236 0.01542 0.01642 0.01747 0.01828 0.01845 0.02039 0.02066 0.02075 0.02082 0.02096 0.02099 0.02108 0.02114 0.02120 0.02126 0.02136 0.02139 0.02143 0.02162 0.02926 0.03150 0.03720 0.05949 0.06980 0.07383 0.07683 0.09321 0.10666 0.15242 0.15900 0.15983 0.15999 0.16000 0.16001 0.16002 0.16014 0.16033 0.16422 0.17695 0.18990 0.21044 0.21768 0.21995 0.22374 0.22757 0.23339 0.23580 0.23674 0.24511 0.24828 0.24956 0.24987 0.25006 0.25242 0.25729 0.26939 0.29145 0.29781 0.30826 0.31443 0.31585 0.31948 0.32239 0.32409 0.32743 0.34272 0.34314 0.34588 0.34628 0.34778 0.34808 0.34848 0.35000 0.35402 0.35744 0.38039 0.38131 0.39195 0.39933 0.41202 0.41306 0.41713 0.43649 0.44709 0.44973 0.45672 0.45843 0.45885 0.46382 0.47365 0.49556 0.70823 0.84976 0.99877 1.02263 RFO step: Lambda=-4.02729361D-07. 1 2 3 0.00169439 0.00000160 0.00000000 0.00000144 0.00000075 0.00000075 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 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 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 3.43443 3.52671 2.37613 2.37498 2.35935 2.72130 2.67259 2.75259 2.74642 2.70265 2.75622 2.68474 2.68323 2.67481 2.91244 2.88229 2.07539 2.08749 2.67696 2.67357 2.64762 2.06513 2.65763 2.06520 2.89048 2.66643 2.06500 2.66568 2.06986 2.66902 2.06371 2.07601 2.07701 2.67306 2.06943 2.67143 2.06965 2.06961 2.11370 2.05373 2.11287 2.08458 2.03509 2.16344 2.13204 2.06669 2.08425 2.11930 2.07443 2.08941 1.90457 1.87671 1.94030 1.88046 1.94280 1.91684 2.15115 2.12110 2.01026 2.13985 2.13892 2.00226 2.06540 2.11641 2.10135 2.08521 2.08608 2.11190 2.11389 2.08173 2.08719 2.08419 2.15977 2.03909 2.07509 2.07953 2.12845 2.06486 2.10974 2.10858 2.09016 2.09285 2.10017 2.08315 2.09839 2.10148 1.93050 1.87061 1.86904 1.94669 1.95662 1.88648 2.09837 2.08602 2.09875 2.10504 2.08282 2.09532 2.08826 2.09719 2.09772 -0.88581 2.23380 2.33658 -0.82699 -3.05368 0.12677 0.00436 -3.09836 -0.84327 2.29043 2.37909 -0.77040 1.02297 -2.12892 -2.13060 1.00070 2.94290 -0.26755 -0.18579 2.88695 0.02619 -3.13221 -3.12798 -0.00319 -0.04664 3.10534 3.11715 -0.01406 -3.12698 0.01485 -0.00675 3.13508 -3.10767 0.00436 0.02381 3.13584 -1.85169 1.25177 0.18336 -2.99636 2.28210 -0.89762 1.90985 -1.16293 -0.12282 3.08759 -2.22544 0.98497 3.12736 -0.01972 -0.00641 3.12970 -3.13489 0.02628 -0.00136 -3.12337 -3.13928 0.01877 0.00207 -3.12306 -0.01216 3.12489 -3.12410 0.01295 0.07744 -2.00274 2.16215 -3.04654 1.15646 -0.96183 -3.13444 0.01170 -0.00935 3.13679 0.00789 3.13990 -3.12819 0.00382 0.00772 -3.13594 3.12970 -0.01396 -0.00160 3.13597 -3.13355 0.00403 -0.00627 3.13934 3.13741 -0.00017 0.00001 -0.00007 0.00015 0.00013 0.00010 -0.00006 -0.00003 -0.00005 -0.00004 -0.00009 -0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00005 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00009 -0.00013 0.00003 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00002 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00007 0.00000 -0.00004 -0.00007 0.00011 0.00002 -0.00007 0.00005 0.00037 0.00032 0.00040 -0.00035 -0.00042 -0.00028 -0.00003 0.00002 0.00002 -0.00008 0.00009 -0.00001 0.00005 -0.00001 -0.00004 0.00086 0.00083 0.00122 0.00119 0.00144 0.00001 0.00111 -0.00031 -0.00173 -0.00137 -0.00142 -0.00106 -0.00081 -0.00103 -0.00010 -0.00031 -0.00187 0.00164 -0.00264 0.00087 -0.00098 -0.00157 -0.00022 -0.00082 -0.00077 -0.00055 -0.00074 -0.00052 0.00039 0.00016 0.00036 0.00013 0.00051 0.00049 0.00030 0.00028 -0.00151 -0.00012 -0.00151 -0.00012 -0.00143 -0.00004 0.00250 -0.00101 0.00244 -0.00107 0.00231 -0.00119 0.00011 0.00031 -0.00024 -0.00004 -0.00022 -0.00007 0.00014 0.00029 0.00011 0.00001 0.00034 0.00025 0.00008 -0.00007 0.00009 -0.00006 -0.00147 -0.00189 -0.00099 -0.00085 -0.00127 -0.00037 -0.00033 -0.00018 -0.00024 -0.00009 0.00012 0.00015 -0.00008 -0.00005 0.00008 0.00008 -0.00007 -0.00007 0.00010 -0.00011 0.00007 -0.00014 -0.00019 0.00001 -0.00020 0.00001 3.43438 3.52647 2.37628 2.37514 2.35947 2.72101 2.67274 2.75258 2.74634 2.70267 2.75644 2.68485 2.68328 2.67487 2.91232 2.88233 2.07541 2.08750 2.67684 2.67354 2.64762 2.06517 2.65755 2.06524 2.89069 2.66652 2.06503 2.66576 2.06989 2.66901 2.06378 2.07603 2.07701 2.67306 2.06943 2.67150 2.06965 2.06962 2.11405 2.05405 2.11218 2.08488 2.03508 2.16316 2.13214 2.06665 2.08419 2.11955 2.07437 2.08922 1.90453 1.87679 1.94015 1.88044 1.94283 1.91694 2.15096 2.12136 2.01024 2.13998 2.13907 2.00220 2.06554 2.11620 2.10143 2.08548 2.08593 2.11178 2.11407 2.08170 2.08704 2.08422 2.15995 2.03888 2.07521 2.07968 2.12817 2.06493 2.10966 2.10858 2.09012 2.09279 2.10027 2.08317 2.09832 2.10153 1.93087 1.87092 1.86944 1.94634 1.95620 1.88620 2.09834 2.08604 2.09877 2.10496 2.08291 2.09531 2.08832 2.09718 2.09768 -0.88495 2.23463 2.33780 -0.82580 -3.05224 0.12679 0.00548 -3.09868 -0.84499 2.28905 2.37767 -0.77147 1.02216 -2.12995 -2.13069 1.00038 2.94103 -0.26591 -0.18842 2.88782 0.02521 -3.13378 -3.12820 -0.00401 -0.04741 3.10479 3.11641 -0.01457 -3.12658 0.01502 -0.00638 3.13521 -3.10716 0.00486 0.02410 3.13612 -1.85320 1.25165 0.18185 -2.99648 2.28067 -0.89766 1.91235 -1.16394 -0.12038 3.08652 -2.22312 0.98378 3.12747 -0.01942 -0.00664 3.12965 -3.13511 0.02620 -0.00122 -3.12309 -3.13917 0.01879 0.00241 -3.12281 -0.01208 3.12482 -3.12401 0.01289 0.07597 -2.00462 2.16117 -3.04740 1.15520 -0.96220 -3.13477 0.01152 -0.00958 3.13670 0.00800 3.14005 -3.12827 0.00378 0.00780 -3.13586 3.12963 -0.01403 -0.00151 3.13586 -3.13348 0.00388 -0.00646 3.13936 3.13721 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000030 0.006308 0.001694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.736072e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 17 21 11 12 16 8 11 13 9 12 16 9 14 15 11 12 25 26 19 20 17 27 18 28 21 18 29 22 30 23 31 32 33 24 34 24 35 36 1.8174 1.8663 1.2574 1.2568 1.2485 1.44 1.4143 1.4566 1.4533 1.4302 1.4585 1.4207 1.4199 1.4154 1.5412 1.5252 1.0983 1.1046 1.4166 1.4148 1.4011 1.0928 1.4064 1.0929 1.5296 1.411 1.0928 1.4106 1.0953 1.4124 1.0921 1.0986 1.0991 1.4145 1.0951 1.4137 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 8 8 11 9 9 12 6 6 9 7 7 8 11 11 11 12 12 25 3 3 6 4 4 7 6 6 19 8 8 17 9 9 18 5 5 7 1 1 14 15 15 17 13 13 22 13 13 23 2 2 2 16 16 32 19 19 24 20 20 24 22 22 23 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 11 13 13 12 16 16 9 14 14 8 15 15 12 25 26 25 26 26 6 10 10 7 10 10 19 20 20 17 27 27 18 28 28 7 21 21 14 18 18 17 29 29 22 30 30 23 31 31 16 32 33 32 33 33 24 34 34 24 35 35 23 36 36 121.1061 117.6699 121.0584 119.4379 116.602 123.9562 122.1567 118.4127 119.4187 121.4269 118.8558 119.7146 109.1239 107.5278 111.1708 107.7424 111.3142 109.8271 123.2517 121.5303 115.1795 122.6046 122.5513 114.7208 118.3388 121.2613 120.3984 119.4736 119.5234 121.003 121.1169 119.2744 119.5872 119.4155 123.7459 116.8311 118.8938 119.1483 121.9513 118.3078 120.879 120.8126 119.7571 119.9116 120.3306 119.3558 120.229 120.4057 110.6096 107.1779 107.0881 111.5372 112.1059 108.0873 120.2275 119.5204 120.2498 120.6099 119.3367 120.0532 119.6488 120.1602 120.1906 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 13 13 8 8 13 13 8 8 11 11 12 12 16 16 9 9 16 16 9 9 12 12 6 6 14 14 6 6 9 9 7 7 8 8 12 12 25 25 26 26 11 11 25 25 26 26 6 6 20 20 6 6 19 19 8 8 27 27 9 9 28 28 5 5 5 7 7 7 1 1 14 14 13 13 30 30 13 13 31 31 19 19 34 34 20 20 35 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 14 9 14 3 10 3 10 19 20 19 20 8 15 8 15 4 10 4 10 5 21 5 21 7 15 7 15 17 27 17 27 18 28 18 28 3 6 3 6 3 6 4 7 4 7 4 7 22 30 22 30 23 31 23 31 1 18 1 18 17 29 17 29 2 32 33 2 32 33 15 29 15 29 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 -50.7534 127.9872 133.8764 -47.3831 -174.9631 7.2637 0.2501 -177.5231 -48.3157 131.2319 136.3117 -44.1407 58.6118 -121.9782 -122.0742 57.3358 168.6156 -15.3296 -10.6449 165.41 1.5005 -179.4624 -179.2198 -0.1827 -2.6722 177.9228 178.5995 -0.8054 -179.1626 0.8509 -0.3867 179.6269 -178.0562 0.25 1.3641 179.6703 -106.0941 71.7212 10.5058 -171.6789 130.7548 -51.4299 109.4262 -66.6309 -7.037 176.9058 -127.5081 56.4347 179.1845 -1.13 -0.3671 179.3183 -179.6162 1.5055 -0.0779 -178.9561 -179.8675 1.0757 0.1188 -178.9381 -0.6967 179.0428 -178.9977 0.7418 4.4371 -114.7483 123.8823 -174.5541 66.2605 -55.109 -179.59 0.6704 -0.5355 179.7249 0.4519 179.9032 -179.2323 0.219 0.4424 -179.6763 179.3185 -0.8001 -0.0919 179.6781 -179.5392 0.2308 -0.3591 179.871 179.7604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.09949999999975 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5.613976 6.566676 3.446531 1.092070 7.479546 3.924621 2.179163 3.444994 4.614008 4.527892 3.656812 7.322575 7.616505 4.348708 0.000000 8.733690 2.429159 6.025095 2.428996 3.147752 5.617101 2.895099 5.395242 4.241715 4.520306 5.322657 3.004143 6.685197 6.663822 4.722872 2.186370 6.946768 6.124263 6.809717 7.848056 1.098577 8.063170 8.950082 9.053242 4.891489 5.027356 7.566278 4.238488 6.716037 6.120989 8.028398 0.000000 8.741749 2.428253 5.024832 2.392551 3.200921 4.831825 2.825339 4.995719 4.203361 4.239174 4.550011 2.863150 5.637425 6.359154 5.094097 2.193845 6.944587 6.429221 5.692048 6.726253 1.099107 6.821890 7.697091 7.747465 4.633346 5.019322 7.095782 4.952809 7.209654 5.114956 6.993798 1.778947 0.000000 6.640319 7.885617 6.017537 7.928514 6.175003 4.636326 6.344516 5.014945 5.868314 7.023661 5.777353 7.074298 3.435727 5.065837 6.650028 6.482136 5.934672 6.690316 2.170572 3.927695 7.405279 1.095097 3.440002 2.181935 7.868947 7.324890 4.780239 7.454210 7.518663 2.503346 5.019676 8.397778 7.158088 0.000000 7.626280 10.288052 4.669217 8.321243 8.615259 4.668788 7.512861 5.742135 7.055202 6.625429 5.122397 7.485820 3.430722 5.756514 8.153858 8.350164 7.058213 8.172467 3.919208 2.170270 9.138578 3.438934 1.095213 2.179148 7.028521 6.928993 4.950754 9.144535 9.166200 5.014453 2.501763 9.870060 8.596048 4.348002 0.000000 7.675631 9.866122 6.074435 9.033670 8.231088 5.377216 7.819132 6.159123 7.327483 7.724397 6.245129 8.187979 3.921035 6.093716 8.276271 8.281517 7.197598 8.232863 3.441747 3.446269 9.120487 2.181052 2.180601 1.095190 8.360427 8.047624 5.416491 9.209326 9.135857 4.348949 4.348991 10.034980 8.675307 2.516450 2.512898 0.000000 0.2313531 0.1510978 0.1211093 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= 265 265 265 265 265 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 13311 LenP2D= 41872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.35D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 265 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1908.38481287763 -1907.95534747845 0.429465399176 -1908.73021904318 -0.774871564732 -1908.82530458691 -0.095085543724 -1908.86118217577 -0.035877588863 -1908.87094082971 -0.009758653935 -1908.87178654250 -0.000845712793 -1908.87186481395 -0.000078271452 -1908.87188491140 -0.000020097454 -1908.87214213663 -0.000257225225 -1908.87214193977 0.000000196860 -1908.87214268843 -0.000000748660 -1908.87214320970 -0.000000521270 -1908.87214334455 -0.000000134856 -1908.87214334924 -0.000000004689 -1908.87214334980 -0.000000000553 -1908.87214334994 -0.000000000143 -1908.87214334998 -0.000000000041 -1908.87214335 18 1.902849492788e+03 -9.075920704113e+03 2.972238566679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82199799e-01 7.51419646e-01 -9.04453783e-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 17 17 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 -0.025848439 0.037653643 -0.009608286 0.021879696 0.002022106 0.036580987 -0.034186308 -0.064816312 -0.006597197 0.043621730 -0.056608901 0.000185621 0.003168664 0.056803515 0.039723759 0.005545292 0.006831024 0.005091288 -0.013453783 0.001435200 -0.005640528 0.000113842 -0.009972205 0.000045193 0.005233402 -0.005803662 0.001409109 0.003679579 -0.004406166 -0.026189238 0.022622646 0.055915205 0.007168719 -0.029121205 0.047518825 0.000956907 0.011554935 -0.000982363 -0.010405610 -0.004874392 -0.002967781 -0.000382721 0.009075137 -0.001745545 0.000626256 -0.011221117 -0.045390239 -0.045838085 0.012704717 -0.020712041 0.005602017 0.006927678 0.006666561 0.000194322 0.005527280 0.002111354 0.000078713 -0.001399263 -0.005045880 -0.009581649 -0.002933915 -0.022652451 -0.027015517 -0.000155964 0.005576091 0.009831417 -0.008429081 -0.005162349 -0.002804986 -0.009075815 -0.000519395 0.006650474 -0.001775099 0.007363355 0.012163684 -0.000787740 0.001796415 0.006800029 0.001148202 -0.000793782 -0.000179470 -0.002107268 -0.000533571 -0.001227796 0.000045261 0.001106440 -0.000278384 0.003150450 0.001292571 0.000076024 0.000060041 0.001787250 0.001042986 -0.008037853 0.004432429 0.008230719 0.003556979 0.007971967 -0.001462244 0.000250610 0.001541982 0.003084112 -0.002789435 -0.001541426 -0.001101435 -0.003669465 -0.000171863 0.002770812 0.064816312 0.018006044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1908.89474565274 -1908.89484037258 -0.000094719842 -1908.89483253655 0.000007836033 -1908.89484151122 -0.000008974667 -1908.89508591144 -0.000244400226 -1908.89508606113 -0.000000149687 -1908.89508603408 0.000000027053 -1908.89508669068 -0.000000656609 -1908.89508679173 -0.000000101044 -1908.89508679343 -0.000000001704 -1908.89508679361 -0.000000000177 -1908.89508679370 -0.000000000086 -1908.89508679372 -0.000000000022 -1908.89508679 13 1.901633133698e+03 -9.021413395160e+03 2.945621932641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V -100.725666 -100.695075 -18.791275 -18.788171 -18.770112 -14.096358 -14.082210 -10.056565 -10.054391 -10.039523 -9.998601 -9.998123 -9.993009 -9.976420 -9.971433 -9.952388 -9.951696 -9.950078 -9.949324 -9.927451 -9.925210 -9.925104 -9.924220 -9.923417 -9.204639 -9.173675 -7.030547 -7.016661 -7.016163 -7.000116 -6.985331 -6.985297 -1.015012 -0.997059 -0.986805 -0.919449 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0.284978 0.292997 0.298073 0.306374 0.323090 0.324351 0.325201 0.330547 0.333871 0.336972 0.340064 0.346722 0.347258 0.352873 0.359909 0.363086 0.373919 0.379111 0.380356 0.385272 0.392922 0.398160 0.401738 0.404575 0.415341 0.420953 0.423433 0.434036 0.439871 0.449382 0.455807 0.463196 0.467230 0.477837 0.492181 0.495680 0.503250 0.509669 0.513237 0.533888 0.543293 0.552525 0.580246 0.587094 0.598917 0.604163 0.608970 0.615906 0.618954 0.623195 0.632977 0.644294 0.648132 0.659420 0.674836 0.675678 0.680415 0.683225 0.698102 0.702325 0.709062 0.731494 0.735612 0.740310 0.763278 0.779395 0.802889 0.810567 0.856224 0.873407 0.878994 0.880756 0.887368 0.891091 0.899437 0.905662 0.924263 0.938106 0.953768 0.957592 0.965910 0.975740 0.988705 1.010231 1.018150 1.036509 1.046177 1.062927 1.090498 1.097527 1.101988 1.115399 1.129289 1.145121 1.173191 1.177981 1.193226 1.241634 1.272135 1.285474 1.332541 1.336689 1.409249 1.472196 1.498698 1.542986 1.636401 1.666358 1.687989 5.854320 5.887208 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6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97476 1.01007 1.09125 0.92645 1.79662 1.78921 1.80156 0.22765 0.22827 0.22782 0.84678 0.75207 0.90356 0.83429 0.69426 0.95601 0.74384 1.22402 0.97434 1.01150 1.08742 0.92453 1.79873 1.80307 1.78535 0.22801 0.22750 0.22907 0.86819 0.92526 0.69791 0.89691 0.96806 0.62883 1.13254 0.85914 0.97761 0.86057 1.18086 1.06993 1.12114 0.35664 0.25144 0.38734 1.13254 0.85913 0.97748 0.86415 1.08855 1.10044 1.18490 0.30051 0.29793 0.38989 1.13256 0.85909 0.98140 0.86134 1.13271 1.08727 1.14725 0.38463 0.25524 0.33189 1.15917 0.83095 0.81359 0.77615 1.03163 0.96607 1.08974 0.24255 0.08588 0.32683 1.15928 0.83086 0.82185 0.78136 1.06566 0.99306 1.00646 0.30476 0.14304 0.20089 1.17436 0.81389 0.75895 0.37242 0.90711 0.84038 0.83057 -0.12810 -0.04698 0.20385 1.17430 0.81395 0.75420 0.36219 0.88274 0.85781 0.85009 -0.13183 -0.07657 0.19115 1.17419 0.81406 0.72489 0.71894 0.84520 0.97644 0.89405 0.08192 0.30112 0.14687 1.17455 0.81406 0.78792 0.27561 0.85295 0.83131 0.79082 0.09495 0.07166 0.16782 1.17460 0.81399 0.79508 0.26676 0.83925 0.80287 0.81801 0.08363 0.09290 0.13708 1.17438 0.81403 0.76058 0.34456 0.82568 0.86954 0.87550 -0.12792 0.14356 -0.09821 1.17433 0.81398 0.75090 0.54360 0.95557 0.89164 0.78630 0.20248 -0.05560 0.20550 1.17438 0.81400 0.75759 0.54339 0.95416 0.90142 0.75769 0.17869 -0.01324 0.20843 1.17462 0.81404 0.79832 0.23795 0.78544 0.87628 0.79102 0.08566 0.03729 0.09846 1.17450 0.81394 0.74851 0.68434 0.89330 0.82618 0.81632 -0.02487 -0.04308 0.23647 1.17436 0.81408 0.75261 0.55002 0.89511 0.94623 0.78016 -0.03011 0.14831 0.21789 1.17437 0.81403 0.75365 0.54239 0.93116 0.80903 0.87900 0.16604 0.21524 0.07859 1.17438 0.81405 0.75527 0.53845 0.88725 0.80254 0.92585 0.02854 0.20367 0.20864 1.17437 0.81404 0.72672 0.84486 0.91155 0.92809 0.78390 0.20821 0.17491 0.12041 1.17441 0.81413 0.75599 0.52960 0.89534 0.79440 0.91507 -0.02662 0.20267 0.15774 1.17442 0.81413 0.75616 0.53434 0.91876 0.79433 0.89112 0.12297 0.21426 -0.00008 1.17442 0.81416 0.75629 0.54067 0.91821 0.78570 0.89731 0.10680 0.17858 0.06772 0.50293 0.19946 0.50184 0.21026 0.50762 0.19399 0.51147 0.21901 0.50962 0.22330 0.51336 0.22148 0.51216 0.21580 0.50006 0.19213 0.50075 0.19216 0.51478 0.24941 0.51491 0.25137 0.51493 0.24978 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 Cl Cl 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 -0.028478 -0.022547 -0.197207 -0.195516 -0.173398 -0.322554 -0.307209 0.273548 0.321963 -0.677699 0.138331 0.175817 0.418303 -0.268698 -0.276506 0.300915 -0.125601 -0.248660 -0.363493 -0.338646 -0.687057 -0.212741 -0.220408 -0.239867 0.297610 0.287901 0.298388 0.269522 0.267084 0.265157 0.272043 0.307804 0.307090 0.235804 0.233717 0.235286 0.00000 -8.88511101e-01 9.38180674e-01 -1.02554545e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2584 2.3846 -2.6067 4.1930 -147.3168 -166.9718 -153.1243 6.3409 -15.8741 -3.6056 8.4875 -11.1675 2.6800 6.3409 -15.8741 -3.6056 -159.4603 -29.4545 -36.4077 4.7464 -23.1816 -29.5129 -67.0793 -28.3847 5.3332 -14.4707 -6000.6612 -3984.2494 -2148.6713 504.5228 -593.9632 381.5226 336.8316 -478.6504 452.6785 -1719.2547 -1468.8703 -1052.8536 108.9889 -124.0665 97.6566 0 -1908.8950868 5.211E-9 5.822E-5 6.3102297,-8.3027505,1.9925209,4.7143228,-11.8019734,-2.6806969 C01 [X(C17H12Cl2N2O3)] -0.8885111 0.9381807 -1.0255454 @ -0.000003929 0.000013560 0.000007024 -0.000007991 -0.000010836 -0.000080513 -0.000149605 -0.000087616 -0.000026854 0.000143312 -0.000056761 -0.000048328 -0.000049961 0.000096480 0.000031068 0.000018792 0.000096035 0.000000524 0.000044738 0.000026730 -0.000115414 -0.000074734 -0.000044387 -0.000031741 0.000047311 -0.000053955 0.000036849 -0.000010104 0.000014914 -0.000072370 0.000181872 0.000094005 0.000079622 -0.000216525 0.000082349 0.000200804 -0.000021085 -0.000018885 0.000003075 0.000047031 0.000073372 0.000016178 -0.000084745 0.000019903 -0.000005823 0.000056851 -0.000102997 -0.000106126 -0.000019882 -0.000051030 -0.000005994 0.000034109 -0.000026939 0.000004656 0.000011345 -0.000033648 -0.000015285 0.000007207 0.000023870 0.000041165 -0.000004336 -0.000042195 0.000198187 -0.000026782 -0.000010865 0.000007231 0.000013367 -0.000002554 -0.000009110 0.000027546 0.000024264 -0.000002047 -0.000003178 -0.000022942 0.000006735 -0.000013227 0.000007494 -0.000002736 -0.000004671 -0.000006449 0.000001918 0.000026338 0.000004731 0.000002140 0.000004536 -0.000004573 -0.000001025 0.000005930 0.000000471 -0.000007248 0.000012428 -0.000012994 -0.000019023 -0.000006562 -0.000004241 -0.000056278 -0.000002562 0.000011615 -0.000033956 0.000004762 0.000000418 -0.000007924 0.000002503 0.000005928 0.000011922 0.000009902 -0.000002274 -0.000001307 351.09949999999975 AuxInfo=1/0/N:24,22,23,19,20,18,15,14,10,21,17,13,9,8,11,12,16,2,1,6,7,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:36ClClO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s10;s10;s14;s15;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000212771 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H12Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.09949999999975 0 1 AuxInfo=1/0/N:24,22,23,19,20,18,15,14,10,21,17,13,9,8,11,12,16,2,1,6,7,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:36ClClO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s10;s10;s14;s15;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1260.inp" -scrdir="/scratch/" chk=000212771-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 000212771 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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| 0.000298 0.000079 0.038590 0.007147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.336438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2265.2632561606 280 648 280 93 93 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 36 36 36 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 0 351.09949999999975 AuxInfo=1/0/N:24,22,23,19,20,18,15,14,10,21,17,13,9,8,11,12,16,2,1,6,7,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:36ClClO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s10;s10;s14;s15;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.368626 0.000000 7.364083 7.253186 0.000000 8.152350 4.480330 3.961956 0.000000 6.412830 2.967795 6.051797 4.172473 0.000000 5.230592 6.527211 2.351884 4.191379 4.509276 0.000000 6.077194 4.167105 4.104378 2.358383 2.339833 2.945569 0.000000 4.106250 6.300388 3.649425 4.372227 3.810122 1.440049 2.506746 0.000000 4.624570 5.264452 4.332282 3.648570 2.730930 2.503980 1.453341 1.420702 0.000000 6.492817 6.270141 2.446047 2.443086 4.812163 2.496031 2.489227 2.823489 2.807207 0.000000 6.325127 6.614067 1.257392 3.404871 5.059500 1.414276 3.035630 2.485610 3.104275 1.541195 0.000000 6.921969 4.799032 3.370932 1.256787 3.662000 3.088872 1.430179 3.137010 2.490127 1.525240 2.498374 0.000000 5.511580 7.207051 2.861952 5.403239 5.262023 1.456609 4.155188 2.478626 3.676077 3.865288 2.499498 4.406304 0.000000 2.779693 7.453109 4.660055 5.732995 4.719233 2.456768 3.795440 1.419903 2.452800 3.993623 3.604036 4.481679 2.972855 0.000000 4.094284 5.640531 5.695542 4.609948 2.883665 3.786544 2.470072 2.452639 1.415447 3.958005 4.447270 3.575693 4.844535 2.819815 0.000000 6.824875 2.798595 5.207832 2.933486 1.248513 4.052690 1.458531 3.599467 2.477481 3.864877 4.274353 2.550096 4.999641 4.774460 3.045343 0.000000 1.817420 7.684273 5.935245 6.362248 4.772525 3.740387 4.259830 2.436541 2.807158 4.858176 4.795357 5.140652 4.321573 1.401063 2.418848 5.057210 0.000000 2.791428 6.892705 6.395919 5.914239 4.001075 4.286097 3.770865 2.846750 2.457392 4.868748 5.163121 4.799829 5.122387 2.458922 1.406356 4.365642 1.411014 0.000000 5.551457 6.853595 4.079250 6.002197 4.891272 2.467255 4.450619 2.982214 3.955443 4.872881 3.657728 5.050478 1.416583 3.327270 4.952555 4.922207 4.446992 5.171980 0.000000 6.220533 8.466613 2.919728 6.297006 6.657521 2.502440 5.381209 3.646813 4.929142 4.546791 3.058831 5.375927 1.414791 3.906753 6.088677 6.316235 5.289078 6.256561 2.456950 0.000000 8.337419 1.866257 5.637510 2.652542 2.453590 5.060013 2.545749 4.904665 3.864872 4.447487 4.947567 2.953173 5.968573 6.183334 4.486437 1.529577 6.553915 5.848784 5.939886 7.177341 0.000000 6.283631 7.862310 5.041548 7.304524 6.067411 3.764120 5.835577 4.332230 5.342924 6.187215 4.858845 6.411207 2.445425 4.435420 6.258417 6.195656 5.487430 6.334090 1.410615 2.832618 7.133413 0.000000 6.885013 9.291652 4.159005 7.544086 7.555779 3.785297 6.567909 4.812346 6.095798 5.933330 4.424722 6.666936 2.440421 4.886198 7.188534 7.344614 6.190415 7.245932 2.824008 1.412386 8.184109 2.444936 0.000000 6.916244 9.031114 5.078680 7.992307 7.311496 4.282054 6.766608 5.094701 6.274495 6.639441 5.173198 7.116659 2.825846 5.111556 7.267429 7.301358 6.280587 7.284889 2.449443 2.454915 8.173314 1.414524 1.413662 0.000000 7.447891 6.821675 2.537053 2.539464 5.721067 3.392113 3.396689 3.892565 3.881160 1.098251 2.144986 2.133880 4.636928 5.001424 4.969718 4.666466 5.874655 5.884475 5.741189 5.088374 4.968792 6.987065 6.461743 7.300056 0.000000 5.738891 6.815335 3.224778 3.206922 4.996299 2.741575 2.764653 2.615958 2.604582 1.104650 2.196641 2.184363 4.156484 3.508746 3.477338 4.213034 4.191667 4.201189 5.162048 4.841452 5.025274 6.493504 6.242977 6.957467 1.802606 0.000000 2.916495 8.311767 4.668959 6.450303 5.657213 2.662456 4.679272 2.177080 3.441638 4.503400 3.821227 5.211319 2.731578 1.092822 3.912581 5.686469 2.175898 3.449785 3.191437 3.330552 7.039106 4.058463 4.172157 4.486287 5.416344 4.075341 0.000000 4.956849 5.175174 6.391368 4.583298 2.667254 4.669627 2.670437 3.439147 2.170405 4.454521 5.164509 3.770943 5.776328 3.912614 1.092858 2.872806 3.412600 2.165619 5.825730 7.053821 4.161220 7.134109 8.164391 8.205901 5.373411 4.039243 5.005401 0.000000 2.928763 7.407173 7.471347 6.740643 4.572617 5.378719 4.648021 3.939480 3.450138 5.838460 6.232330 5.697070 6.183542 3.446942 2.179311 5.073658 2.182814 1.092752 6.154276 7.303490 6.516450 7.250411 8.247610 8.229251 6.816070 5.112644 4.350318 2.506843 0.000000 5.364422 5.991022 4.538671 5.665836 3.913605 2.675059 3.872387 2.765394 3.402074 4.849834 3.899640 4.729634 2.180348 3.229156 4.277085 4.114886 4.114262 4.592537 1.095324 3.447150 5.213343 2.179464 3.919274 3.443619 5.809341 5.109513 3.423156 5.053033 5.525410 0.000000 6.542751 8.924906 2.499485 6.210215 7.173903 2.737305 5.589373 3.936206 5.191006 4.258817 2.848965 5.331642 2.179446 4.231399 6.370090 6.686231 5.613976 6.566676 3.446531 1.092070 7.479545 3.924621 2.179163 3.444993 4.614008 4.527891 3.656812 7.322575 7.616505 4.348709 0.000000 8.733690 2.429159 6.025094 2.428996 3.147753 5.617101 2.895100 5.395243 4.241716 4.520305 5.322657 3.004144 6.685198 6.663822 4.722872 2.186371 6.946769 6.124262 6.809717 7.848056 1.098577 8.063171 8.950082 9.053242 4.891488 5.027357 7.566279 4.238488 6.716037 6.120990 8.028398 0.000000 8.741749 2.428253 5.024831 2.392550 3.200921 4.831824 2.825339 4.995720 4.203361 4.239173 4.550011 2.863150 5.637425 6.359154 5.094097 2.193844 6.944587 6.429220 5.692047 6.726252 1.099106 6.821890 7.697091 7.747465 4.633345 5.019322 7.095782 4.952809 7.209653 5.114956 6.993797 1.778947 0.000000 6.640318 7.885616 6.017537 7.928513 6.175003 4.636326 6.344516 5.014944 5.868314 7.023661 5.777353 7.074298 3.435726 5.065837 6.650028 6.482136 5.934672 6.690316 2.170572 3.927695 7.405279 1.095097 3.440003 2.181935 7.868947 7.324890 4.780238 7.454211 7.518662 2.503346 5.019676 8.397778 7.158088 0.000000 7.626280 10.288051 4.669217 8.321243 8.615259 4.668788 7.512861 5.742134 7.055201 6.625429 5.122397 7.485820 3.430722 5.756513 8.153858 8.350163 7.058213 8.172467 3.919208 2.170270 9.138577 3.438934 1.095213 2.179147 7.028521 6.928992 4.950754 9.144535 9.166199 5.014453 2.501763 9.870061 8.596048 4.348002 0.000000 7.675631 9.866122 6.074434 9.033670 8.231089 5.377216 7.819133 6.159123 7.327483 7.724397 6.245129 8.187980 3.921035 6.093716 8.276272 8.281517 7.197598 8.232863 3.441748 3.446268 9.120487 2.181053 2.180602 1.095191 8.360427 8.047624 5.416491 9.209326 9.135857 4.348949 4.348991 10.034981 8.675307 2.516450 2.512897 0.000000 C17H12Cl2N2O3 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 0 351.09949999999975 AuxInfo=1/0/N:24,22,23,19,20,18,15,14,10,21,17,13,9,8,11,12,16,2,1,6,7,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:36ClClO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s6s10;s4s7s10;s6;s8;s9;s5s7;s1s14;s15s17;s13;s13;s2s16;s19;s20;s22s23;s10;s10;s14;s15;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2313531 0.1510978 0.1211093 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= 15576 NPrTT= 79144 LenC2= 13311 LenP2D= 41872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.35D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 265 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1908.39530134559 -1907.72278075369 0.672520591905 -1908.49213231725 -0.769351563566 -1908.87204256910 -0.379910251842 -1908.88455857307 -0.012516003973 -1908.89334505500 -0.008786481930 -1908.89463141730 -0.001286362304 -1908.89493456420 -0.000303146899 -1908.89502587037 -0.000091306165 -1908.89503024246 -0.000004372097 -1908.89511868920 -0.000088446733 -1908.89511810450 0.000000584699 -1908.89511912037 -0.000001015875 -1908.89511946857 -0.000000348193 -1908.89511957229 -0.000000103721 -1908.89511957966 -0.000000007378 -1908.89511958016 -0.000000000493 -1908.89511958024 -0.000000000084 -1908.89511958029 -0.000000000051 -1908.89511958 19 1.901632908699e+03 -9.021412911768e+03 2.945621627328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785188988. IVT= 257638 IEndB= 257638 NGot= 939524096 MDV= 165428989 LenX= 165428989 LenY= 165350148 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= 39340 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942262. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.81D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.40D+02 1.93D+00. 108 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 6.46D-01 1.22D-01. 108 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 9.36D-04 1.79D-03. 100 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.50D-07 3.09D-05. 21 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.88D-11 6.63D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 8.04D-15 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 556 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.729 -8.632 231.297 -9.724 -17.552 190.057 462.837 -21.709 446.481 -22.587 -88.444 392.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4404.800S 2017-11-18T02:39:19.000+01:00 -100.72566 -100.69508 -18.79126 -18.78816 -18.77012 -14.09636 -14.08224 -10.05655 -10.05439 -10.03953 -9.99861 -9.99813 -9.99301 -9.97642 -9.97145 -9.95239 -9.95170 -9.95007 -9.94932 -9.92746 -9.92522 -9.92511 -9.92423 -9.92342 -9.20464 -9.17368 -7.03054 -7.01666 -7.01616 -7.00012 -6.98533 -6.98530 -1.01500 -0.99705 -0.98681 -0.91945 -0.89495 -0.83683 -0.79667 -0.78670 -0.78120 -0.74481 -0.72544 -0.70954 -0.69617 -0.69152 -0.66252 -0.62525 -0.60502 -0.60017 -0.58432 -0.56614 -0.54828 -0.52289 -0.50004 -0.49168 -0.48378 -0.47466 -0.46806 -0.45553 -0.44755 -0.44655 -0.42764 -0.42586 -0.41752 -0.41019 -0.40096 -0.39551 -0.39228 -0.39036 -0.38558 -0.38336 -0.37570 -0.37265 -0.36665 -0.36138 -0.35666 -0.34434 -0.33415 -0.32698 -0.32325 -0.29297 -0.29046 -0.28052 -0.26869 -0.26582 -0.25878 -0.25725 -0.24846 -0.24600 -0.24278 -0.23400 -0.22032 -0.10799 -0.08698 -0.08451 -0.07185 -0.05520 -0.05264 -0.04041 -0.03134 -0.02838 0.04763 0.05346 0.06698 0.07316 0.07881 0.08191 0.09375 0.10634 0.11063 0.11503 0.11887 0.12508 0.12759 0.12989 0.13140 0.13399 0.13735 0.14981 0.15642 0.16599 0.17463 0.18197 0.18705 0.19760 0.20303 0.20827 0.22154 0.22472 0.23387 0.23839 0.24630 0.25070 0.25671 0.25809 0.26113 0.27221 0.27849 0.28495 0.29296 0.29807 0.30637 0.32309 0.32434 0.32515 0.33051 0.33384 0.33696 0.34004 0.34670 0.34725 0.35288 0.35986 0.36307 0.37391 0.37910 0.38034 0.38526 0.39286 0.39815 0.40176 0.40457 0.41530 0.42093 0.42343 0.43402 0.43989 0.44940 0.45578 0.46318 0.46724 0.47780 0.49217 0.49569 0.50325 0.50965 0.51321 0.53385 0.54326 0.55254 0.58023 0.58708 0.59891 0.60416 0.60897 0.61589 0.61896 0.62320 0.63297 0.64428 0.64816 0.65944 0.67483 0.67568 0.68045 0.68324 0.69810 0.70232 0.70906 0.73148 0.73560 0.74031 0.76328 0.77939 0.80288 0.81054 0.85622 0.87341 0.87895 0.88079 0.88737 0.89110 0.89944 0.90564 0.92426 0.93811 0.95375 0.95758 0.96584 0.97576 0.98870 1.01023 1.01814 1.03648 1.04615 1.06289 1.09049 1.09751 1.10195 1.11542 1.12925 1.14507 1.17316 1.17798 1.19321 1.24162 1.27213 1.28548 1.33255 1.33660 1.40922 1.47217 1.49864 1.54293 1.63639 1.66635 1.68799 5.85439 5.88723 5.89001 5.89551 5.91086 5.91910 8.71149 8.79889 22.23828 22.32614 22.36165 22.38319 22.49220 22.50167 22.52630 22.54213 22.55540 22.56779 22.60178 22.61746 22.63377 22.65185 22.66623 22.74418 22.75398 31.49459 31.53796 41.50288 41.51463 41.53270 217.59280 217.70275 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 Cl Cl 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 -0.028499 -0.022519 -0.197201 -0.195584 -0.173338 -0.322514 -0.306821 0.273406 0.321776 -0.677360 0.138371 0.175727 0.417951 -0.268714 -0.276327 0.300630 -0.125558 -0.248667 -0.363507 -0.338563 -0.687072 -0.212727 -0.220380 -0.239867 0.297575 0.287777 0.298402 0.269515 0.267089 0.265250 0.272048 0.307802 0.307085 0.235810 0.233703 0.235296 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 24 Cl Cl O O O N N C C C C C C C C C C C C C C C C C -0.028499 -0.022519 -0.197201 -0.195584 -0.173338 -0.322514 -0.306821 0.273406 0.321776 -0.092008 0.138371 0.175727 0.417951 0.029688 -0.006811 0.300630 -0.125558 0.018422 -0.098257 -0.066515 -0.072186 0.023083 0.013324 -0.004571 0.00000 1.32248544e+00 8.10273381e-01 5.62123289e-01 2.62729458e+02 -8.63158784e+00 2.31297293e+02 -9.72411726e+00 -1.75523871e+01 1.90057145e+02 -4.8784 -0.0008 0.0014 0.0018 4.3327 8.0964 17.8026 33.1774 41.9578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7386 33.1596 41.9376 50.2837 56.1103 66.5558 98.4164 110.8620 132.9961 140.1271 164.5523 200.2746 212.8301 237.7318 251.5284 259.3546 277.7978 304.9483 348.9012 363.6762 373.2173 405.2998 413.1391 438.6662 469.4960 480.9776 483.8245 511.6723 546.4824 553.0227 564.5371 602.2701 612.8858 630.4102 633.9904 666.2182 673.0701 695.4307 720.4572 735.1461 751.4837 760.3094 770.4848 811.6915 841.8967 873.5861 886.3107 908.0160 910.3070 918.9158 947.3012 956.3457 974.1234 975.9806 989.2461 993.9088 996.6620 1027.7366 1072.5277 1087.5835 1090.0208 1103.8275 1134.4348 1155.8878 1175.4248 1180.9246 1193.0616 1207.8045 1223.4919 1260.9557 1275.8356 1278.7327 1291.0706 1293.1939 1324.0722 1376.2286 1386.0078 1394.4075 1397.1443 1441.4278 1443.4409 1476.2838 1481.8533 1579.2302 1589.9345 1596.7917 1605.1979 1617.4732 1630.5896 1642.0633 3028.2477 3074.2787 3134.0462 3141.2403 3142.2077 3147.4550 3154.1651 3168.8625 3168.9188 3176.1511 3188.2133 3188.6296 12.0201 8.7998 5.7924 6.4362 10.3483 7.1688 6.0854 7.5487 3.4848 8.2638 6.3090 6.2219 5.9973 9.5365 10.9244 7.8617 5.4955 7.9258 9.0451 9.4758 6.2203 2.8523 4.9755 4.0383 4.4482 6.2521 2.8633 3.9606 4.6539 4.0256 4.9464 4.9745 6.3303 6.3810 5.3872 6.9981 6.7282 2.0249 4.5618 6.7008 5.0628 3.5541 2.5093 1.4075 1.2505 1.5787 3.8050 2.7515 2.2839 1.6451 1.3669 3.3226 1.3868 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