Gaussian 09 GINC-KIMIK2028 CBGUSER 000210915 EM64L-G09RevD.01 20-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 321.09669999999977 0 1 AuxInfo=1/0/N:15,16,10,11,19,20,12,13,21,22,8,9,18,14,7,17,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s17;s18;s18;s6s19;s6s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2432.inp" -scrdir="/scratch/" chk=000210915.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 000210915 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 35 35 16 14 14 14 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 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 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 R40 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 12 13 17 7 8 9 14 17 35 21 22 10 11 12 23 24 13 25 26 15 27 16 28 29 30 31 32 15 16 33 34 18 19 20 21 36 22 37 38 39 1.786 1.7857 1.214 1.4295 1.4854 1.4853 1.4356 1.4036 1.0222 1.3576 1.3579 1.413 1.4134 1.5327 1.1156 1.1179 1.5326 1.1181 1.1157 1.3911 1.0903 1.3914 1.0897 1.1099 1.107 1.1073 1.1097 1.4057 1.4085 1.0975 1.0892 1.5073 1.3977 1.3983 1.4062 1.0894 1.4057 1.0885 1.0974 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 7 7 8 14 14 17 21 4 4 10 4 4 4 12 12 23 4 4 4 13 13 25 7 7 15 7 7 16 1 1 1 8 8 29 2 2 2 9 9 31 5 5 15 10 10 14 11 11 14 3 3 5 17 17 19 18 18 21 18 18 22 6 6 19 6 6 20 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 17 35 35 22 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 15 27 27 16 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 16 16 14 33 33 14 34 34 5 18 18 19 20 20 21 36 36 22 37 37 19 38 38 20 39 39 118.0271 118.1719 114.2556 125.6633 115.6035 118.727 118.2105 120.7665 120.4676 118.527 114.2411 108.4392 108.2182 110.0897 110.1261 105.3229 114.3472 108.2539 108.3186 110.0929 110.1041 105.3101 120.9325 120.7007 118.3565 120.6821 120.6421 118.6652 108.1908 107.9994 108.0499 112.0631 112.3524 108.026 108.1546 108.0445 107.9639 112.3469 112.1262 108.0418 122.6006 117.7493 119.649 120.022 119.6632 120.3148 120.1854 119.1393 120.6753 123.8291 123.406 112.7642 119.4786 120.4488 120.0469 118.106 121.088 120.8002 118.1073 121.2368 120.649 122.7641 116.076 121.1597 122.7634 116.0524 121.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 17 17 35 35 14 14 35 35 22 22 21 21 4 4 11 11 4 4 10 10 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 27 27 7 7 28 28 5 5 16 16 5 5 15 15 3 3 5 5 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 17 17 17 17 21 21 22 22 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 11 10 11 12 23 24 12 23 24 13 25 26 13 25 26 15 16 15 16 3 18 3 18 19 38 20 39 15 27 15 27 16 28 16 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 33 14 33 14 34 14 34 10 33 10 33 11 34 11 34 19 20 19 20 21 36 21 36 22 37 22 37 6 38 6 38 6 39 6 39 -163.8595 21.8393 -19.4678 166.231 66.5372 -170.286 -56.5202 -79.2018 43.975 157.7408 -67.6004 55.5139 169.2219 78.0859 -158.7998 -45.0917 4.8446 -175.5272 -176.075 3.5533 0.1758 179.8898 -178.8786 0.8355 0.3119 -179.5515 -0.494 179.4719 -174.7066 4.1033 -0.2969 178.513 174.7373 -4.0627 0.3103 -178.4897 -178.0643 62.9789 -58.8705 59.6566 -59.3003 178.8503 -56.0467 -175.0036 63.147 179.8365 60.6765 -61.2361 57.7216 -61.4385 176.649 -57.9552 -177.1153 60.9722 -0.0714 -179.9982 -178.9087 1.1645 0.0436 -179.8793 178.8669 -1.056 -179.9488 -0.0225 0.4298 -179.6439 179.944 -0.1343 -0.4164 179.5053 70.2459 -107.9076 -109.4695 72.377 -178.4317 0.6958 -0.2707 178.8568 178.2466 -0.7994 0.1037 -178.9424 0.064 179.9206 -179.0661 0.7904 0.2909 -179.6733 179.3428 -0.6213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 11896 LenP2D= 36801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.84D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00335 0.00352 0.00597 0.00722 0.00875 0.01217 0.01403 0.01540 0.01673 0.01779 0.01837 0.01902 0.01954 0.02022 0.02041 0.02056 0.02073 0.02079 0.02081 0.02094 0.02103 0.02121 0.02143 0.02177 0.02223 0.02576 0.04306 0.04558 0.04758 0.05074 0.05360 0.05477 0.05624 0.05736 0.05738 0.09239 0.09372 0.12813 0.12959 0.14309 0.15792 0.15918 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16031 0.16064 0.16096 0.16235 0.18177 0.21445 0.22009 0.22128 0.22171 0.22268 0.22436 0.22843 0.22951 0.23269 0.23863 0.24318 0.24749 0.24996 0.25006 0.25426 0.26913 0.27264 0.27636 0.29237 0.29449 0.31492 0.31875 0.31991 0.32258 0.32296 0.32615 0.32636 0.32985 0.33055 0.33420 0.33975 0.33984 0.33995 0.34809 0.34862 0.34876 0.34898 0.34981 0.35247 0.35950 0.40661 0.40957 0.41133 0.41755 0.43465 0.43797 0.44003 0.44150 0.44305 0.44988 0.45578 0.45903 0.47262 0.51355 0.51856 0.53087 0.91507 RFO step: Lambda=-4.46607052D-07. 1 2 3 0.00173431 0.00000226 0.00000000 0.00000117 0.00000030 0.00000030 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 R40 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 A67 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 3.57488 3.57334 2.40351 2.67645 2.78144 2.78319 2.69194 2.62819 1.93188 2.58674 2.58108 2.69821 2.69997 2.91462 2.08584 2.08930 2.91406 2.08863 2.08613 2.65727 2.06683 2.65432 2.06622 2.07856 2.07793 2.07779 2.07886 2.68225 2.68063 2.06241 2.07510 2.85673 2.67842 2.68229 2.66567 2.06703 2.67087 2.07213 2.06999 2.07086 2.10768 2.10892 2.06635 2.24038 2.00810 2.03406 2.03759 2.12231 2.11857 2.04227 1.95391 1.90305 1.93035 1.90246 1.91095 1.86055 1.95447 1.93056 1.90189 1.91132 1.90196 1.86105 2.13025 2.10623 2.04669 2.11166 2.11304 2.05847 1.90575 1.84450 1.84718 1.96521 1.96427 1.92898 1.90512 1.84756 1.84382 1.96529 1.96406 1.92999 2.15915 2.05777 2.06627 2.09795 2.10283 2.08240 2.11777 2.07157 2.09384 2.15988 2.11132 2.01188 2.05096 2.17815 2.05363 2.08142 2.07876 2.12298 2.07798 2.13615 2.06822 2.15691 2.01902 2.10726 2.15859 2.02034 2.10422 3.12671 -0.00613 0.00876 -3.12408 1.43285 -2.74384 -0.70338 -1.73181 0.37468 2.41514 -1.43958 0.69765 2.73816 1.72510 -2.42084 -0.38034 0.02182 -3.11637 3.12340 -0.01479 0.04703 -3.10915 -3.05405 0.07296 0.00762 -3.13264 -0.01198 3.12140 -3.11256 0.02389 0.02065 -3.12609 3.11269 -0.02158 -0.02053 3.12838 -3.05679 1.18336 -1.01099 1.11956 -0.92347 -3.11783 -0.90954 -2.95257 1.13626 3.08826 1.04179 -1.15383 0.94011 -1.10636 2.98121 -1.08952 -3.13600 0.95157 -0.00768 3.13963 3.13889 0.00301 0.00775 -3.13601 -3.14094 -0.00152 3.13905 -0.00819 -0.00596 3.12998 -3.13890 0.00489 0.00591 -3.13348 0.32292 -2.78589 -2.80453 0.36985 -3.13360 0.00024 -0.02240 3.11143 3.12715 0.02991 0.01839 -3.07885 0.00972 -3.13327 -3.12391 0.01629 -0.00112 -3.13412 3.09786 -0.03515 0.00002 0.00002 -0.00022 -0.00014 0.00003 0.00003 0.00008 0.00012 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00004 -0.00001 0.00001 -0.00005 -0.00006 0.00009 0.00006 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00005 -0.00009 0.00004 -0.00003 -0.00001 0.00004 0.00004 -0.00010 0.00004 0.00005 0.00001 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00006 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00006 -0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00021 0.00020 -0.00006 0.00001 0.00006 0.00006 0.00003 0.00014 0.00001 -0.00005 0.00004 0.00004 0.00000 -0.00009 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00007 0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00009 -0.00001 0.00005 -0.00006 0.00005 -0.00005 0.00005 0.00000 -0.00006 0.00000 -0.00003 0.00014 -0.00005 0.00001 -0.00001 -0.00007 -0.00003 0.00001 0.00007 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00006 -0.00001 0.00008 -0.00006 0.00005 -0.00001 -0.00001 -0.00006 -0.00005 0.00009 0.00004 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-0.00001 0.00007 -0.00017 0.00013 -0.00023 -0.00002 0.00024 0.00012 -0.00023 0.00003 0.00018 0.00030 -0.00008 -0.00035 0.00049 -0.00023 -0.00014 0.00034 -0.00040 -0.00012 -0.00006 0.00031 -0.00008 -0.00011 -0.00016 0.00027 -0.00006 -0.00017 0.00023 0.00005 -0.00006 0.00016 -0.00006 -0.00019 0.00012 0.00015 -0.00001 0.00004 -0.00014 -0.00008 0.00006 -0.00017 0.00005 0.00012 -0.00002 0.00005 -0.00004 -0.00010 0.00005 0.00005 -0.00009 0.00002 0.00007 0.00003 -0.00013 0.00012 -0.00002 0.00005 -0.00003 -0.00010 -0.00005 0.00015 -0.00005 -0.00011 0.00017 -0.00005 -0.00001 0.00006 -0.00083 0.00065 -0.00255 -0.00107 -0.00085 -0.00009 -0.00052 0.00082 0.00158 0.00116 -0.00085 -0.00098 -0.00137 -0.00253 -0.00265 -0.00305 0.00070 -0.00018 0.00059 -0.00030 0.00055 0.00093 0.00068 0.00106 -0.00024 -0.00063 0.00032 0.00027 0.00095 0.00053 -0.00047 -0.00089 -0.00082 -0.00056 0.00060 0.00086 -0.00039 -0.00032 -0.00028 -0.00082 -0.00074 -0.00070 -0.00080 -0.00072 -0.00068 0.00090 0.00090 0.00100 0.00122 0.00122 0.00132 0.00117 0.00117 0.00127 0.00010 0.00022 0.00051 0.00063 -0.00036 0.00017 -0.00062 -0.00008 -0.00073 -0.00085 0.00016 0.00004 0.00081 0.00026 -0.00003 -0.00057 0.00064 -0.00005 0.00027 -0.00042 0.00016 -0.00060 0.00081 0.00005 -0.00004 -0.00020 -0.00074 -0.00090 -0.00033 0.00008 0.00045 0.00086 0.00018 0.00023 0.00033 0.00039 3.57482 3.57331 2.40334 2.67619 2.78151 2.78326 2.69207 2.62834 1.93190 2.58676 2.58106 2.69824 2.69997 2.91464 2.08585 2.08925 2.91412 2.08868 2.08610 2.65725 2.06688 2.65441 2.06628 2.07855 2.07796 2.07779 2.07883 2.68231 2.68070 2.06241 2.07511 2.85663 2.67830 2.68244 2.66576 2.06702 2.67101 2.07215 2.06998 2.07085 2.10775 2.10876 2.06648 2.24016 2.00809 2.03430 2.03771 2.12208 2.11860 2.04246 1.95421 1.90297 1.93000 1.90295 1.91072 1.86041 1.95480 1.93016 1.90177 1.91126 1.90227 1.86098 2.13014 2.10607 2.04696 2.11159 2.11287 2.05870 1.90581 1.84444 1.84734 1.96515 1.96408 1.92910 1.90527 1.84755 1.84386 1.96515 1.96398 1.93004 2.15898 2.05781 2.06639 2.09793 2.10288 2.08236 2.11766 2.07162 2.09390 2.15980 2.11134 2.01195 2.05099 2.17802 2.05375 2.08140 2.07881 2.12294 2.07788 2.13610 2.06838 2.15686 2.01891 2.10742 2.15854 2.02034 2.10428 3.12588 -0.00548 0.00620 -3.12515 1.43200 -2.74394 -0.70389 -1.73099 0.37626 2.41630 -1.44043 0.69668 2.73679 1.72258 -2.42350 -0.38339 0.02252 -3.11655 3.12398 -0.01509 0.04758 -3.10822 -3.05337 0.07401 0.00738 -3.13327 -0.01166 3.12167 -3.11161 0.02442 0.02018 -3.12698 3.11187 -0.02214 -0.01994 3.12924 -3.05718 1.18304 -1.01127 1.11875 -0.92421 -3.11853 -0.91034 -2.95330 1.13557 3.08916 1.04269 -1.15283 0.94133 -1.10514 2.98253 -1.08835 -3.13482 0.95285 -0.00758 3.13985 3.13940 0.00364 0.00739 -3.13584 -3.14156 -0.00160 3.13832 -0.00904 -0.00580 3.13002 -3.13809 0.00515 0.00588 -3.13406 0.32356 -2.78594 -2.80425 0.36943 -3.13343 -0.00036 -0.02160 3.11148 3.12711 0.02971 0.01765 -3.07975 0.00939 -3.13319 -3.12346 0.01714 -0.00094 -3.13389 3.09819 -0.03476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000033 0.006211 0.001734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.285228e-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 R40 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 22 12 13 17 7 8 9 14 17 35 21 22 10 11 12 23 24 13 25 26 15 27 16 28 29 30 31 32 15 16 33 34 18 19 20 21 36 22 37 38 39 1.8917 1.8909 1.2719 1.4163 1.4719 1.4728 1.4245 1.3908 1.0223 1.3688 1.3658 1.4278 1.4288 1.5424 1.1038 1.1056 1.5421 1.1053 1.1039 1.4062 1.0937 1.4046 1.0934 1.0999 1.0996 1.0995 1.1001 1.4194 1.4185 1.0914 1.0981 1.5117 1.4174 1.4194 1.4106 1.0938 1.4134 1.0965 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A67 7 7 8 14 14 17 21 4 4 10 4 4 4 12 12 23 4 4 4 13 13 25 7 7 15 7 7 16 1 1 1 8 8 29 2 2 2 9 9 31 5 5 15 10 10 14 11 11 14 3 3 5 17 17 19 18 18 21 18 18 22 6 6 19 6 6 20 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 17 35 35 22 10 11 11 12 23 24 23 24 24 13 25 26 25 26 26 15 27 27 16 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 16 16 14 33 33 14 34 34 5 18 18 19 20 20 21 36 36 22 37 37 19 38 38 20 39 39 120.7611 120.8325 118.393 128.3646 115.0559 116.5431 116.7454 121.5993 121.3852 117.0137 111.9509 109.0367 110.6011 109.0027 109.4894 106.6015 111.9826 110.6127 108.9703 109.5106 108.9742 106.6305 122.0543 120.6781 117.2669 120.989 121.0683 117.9414 109.1917 105.6821 105.8355 112.5981 112.5445 110.5223 109.1555 105.8575 105.643 112.6028 112.5324 110.5801 123.7099 117.9013 118.3885 120.2035 120.4831 119.3126 121.3392 118.6923 119.9683 123.7522 120.9699 115.2725 117.5116 124.7988 117.6643 119.2567 119.1041 121.6377 119.0597 122.3925 118.5004 123.5819 115.6812 120.7369 123.6781 115.7572 120.5629 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 17 17 35 35 14 14 35 35 22 22 21 21 4 4 11 11 4 4 10 10 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 7 7 27 27 7 7 28 28 5 5 16 16 5 5 15 15 3 3 5 5 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 17 17 17 17 21 21 22 22 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 11 10 11 12 23 24 12 23 24 13 25 26 13 25 26 15 16 15 16 3 18 3 18 19 38 20 39 15 27 15 27 16 28 16 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 33 14 33 14 34 14 34 10 33 10 33 11 34 11 34 19 20 19 20 21 36 21 36 22 37 22 37 6 38 6 38 6 39 6 179.1472 -0.3512 0.5018 -178.9966 82.0965 -157.2105 -40.3005 -99.2256 21.4673 138.3774 -82.482 39.9727 156.8851 98.8411 -138.7042 -21.7918 1.25 -178.5548 178.9576 -0.8472 2.6946 -178.1413 -174.984 4.18 0.4367 -179.4868 -0.6863 178.8433 -178.3364 1.3689 1.183 -179.1118 178.344 -1.2363 -1.1765 179.2432 -175.141 67.8015 -57.9257 64.1463 -52.9111 -178.6384 -52.1126 -169.17 65.1027 176.9445 59.6901 -66.1094 53.8645 -63.39 170.8106 -62.4249 -179.6793 54.5212 -0.4398 179.8875 179.8454 0.1727 0.4443 -179.68 -179.9627 -0.087 179.8544 -0.4691 -0.3417 179.3349 -179.8458 0.28 0.3388 -179.5354 18.5017 -159.6196 -160.6877 21.191 -179.5419 0.0136 -1.2837 178.2718 179.1723 1.7137 1.0536 -176.405 0.5571 -179.5231 -178.9867 0.9331 -0.0642 -179.5721 177.494 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 321.09669999999977 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0.90566 0.80844 0.90271 -0.07026 0.12400 -0.10020 1.17436 0.81399 0.75462 0.54756 0.91058 0.81290 0.90545 0.04132 0.21872 0.14526 1.17435 0.81401 0.75330 0.53900 0.91286 0.80653 0.91409 0.05042 0.18790 0.18936 1.17443 0.81417 0.76941 0.48737 0.90545 0.78268 0.89648 0.16003 0.19198 0.14247 1.17443 0.81418 0.76945 0.48406 0.90732 0.80420 0.87285 0.15891 0.20059 0.13463 0.50844 0.24565 0.50899 0.24963 0.50848 0.24605 0.50840 0.24541 0.51894 0.23998 0.51945 0.24150 0.51309 0.22496 0.50812 0.19411 0.50800 0.19108 0.51347 0.22646 0.50242 0.18972 0.51900 0.25135 0.49467 0.18784 0.51377 0.23042 0.51511 0.22822 0.51503 0.23882 0.51519 0.23924 1.5650 -2.7712 -0.0253 3.1827 -169.6045 -153.2102 -141.2675 3.3815 4.2963 -5.6771 -14.9104 1.4839 13.4265 3.3815 4.2963 -5.6771 -128.1388 -46.3556 34.4815 -137.4374 4.7723 64.3599 -133.2338 8.8426 26.8107 12.9034 -18565.3574 -2474.8481 -818.5438 -399.4217 372.5074 -238.3656 -175.1889 291.5589 -190.4807 -3492.2089 -2701.9959 -546.4648 -295.4989 149.0623 -19.8361 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 0 0 321.09669999999977 AuxInfo=1/0/N:15,16,10,11,19,20,12,13,21,22,8,9,18,14,7,17,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s17;s18;s18;s6s19;s6s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.098691 0.000000 9.973201 8.307728 0.000000 4.157440 4.158463 6.685910 0.000000 8.332680 8.434332 2.348952 5.716993 0.000000 13.175792 13.260409 5.103576 10.882405 5.166604 0.000000 4.916594 4.935410 5.368798 1.416318 4.301101 9.466845 0.000000 2.806392 5.073984 7.870164 1.471875 6.578620 11.696410 2.510935 0.000000 5.089744 2.804848 7.129912 1.472800 6.607114 11.711621 2.512633 2.529266 0.000000 6.292106 4.754398 4.264096 2.482719 3.777876 8.811888 1.427831 3.829506 2.919744 0.000000 4.712551 6.308906 5.380157 2.480935 3.738005 8.799406 1.428763 2.913564 3.830183 2.435826 0.000000 1.891743 5.487749 8.386124 2.498497 6.999327 12.019392 3.276791 1.542353 3.446031 4.559260 3.410799 0.000000 5.502935 1.890931 7.346377 2.499473 7.045864 12.048937 3.282457 3.442755 1.542055 3.423373 4.564653 3.750287 0.000000 7.122453 7.154133 2.982614 4.294164 1.424513 6.589289 2.878066 5.204388 5.203154 2.449513 2.461243 5.694243 5.698954 0.000000 7.259155 5.976972 2.910857 3.775468 2.507626 7.425495 2.479344 4.989931 4.325238 1.406167 2.824345 5.611283 4.729302 1.419385 0.000000 5.934853 7.270173 4.380668 3.764563 2.435700 7.407986 2.465934 4.317778 4.978113 2.801423 1.404606 4.717108 5.604759 1.418526 2.437505 0.000000 9.609627 8.908447 1.271883 6.707747 1.390780 4.371721 5.310601 7.720836 7.397026 4.479075 4.984964 8.174743 7.725271 2.534325 3.076884 3.769010 0.000000 10.738779 10.414401 2.425241 8.106971 2.452497 2.862094 6.695151 9.025627 8.870702 5.960921 6.188129 9.422778 9.209452 3.833619 4.567827 4.855816 1.511716 0.000000 11.961707 11.091432 2.850803 9.190178 3.710075 2.449418 7.796571 10.200906 9.825697 6.910103 7.422315 10.565130 10.031570 5.005897 5.507733 6.134833 2.504731 1.417356 0.000000 10.835033 11.327518 3.713366 8.594304 2.950765 2.450328 7.189028 9.333344 9.521153 6.689061 6.436286 9.718087 9.991812 4.347816 5.366287 5.042809 2.597910 1.419407 2.427290 0.000000 13.082747 12.498561 4.252510 10.493515 4.874018 1.368846 9.087116 11.440442 11.186503 8.267031 8.602212 11.772345 11.412423 6.244201 6.862611 7.260340 3.805333 2.439872 1.410612 2.766039 0.000000 12.107835 12.702536 4.850288 9.999905 4.349977 1.365849 8.595597 10.709049 10.933286 8.092923 7.805806 11.053481 11.381703 5.754226 6.756264 6.405965 3.866142 2.441549 2.764138 1.413364 2.328531 0.000000 3.003942 4.910306 8.726283 2.108213 7.553553 12.682003 3.383201 1.103780 2.581361 4.567272 3.947890 2.169295 3.570930 6.163729 5.822698 5.342951 8.652208 9.986229 11.148124 10.312726 12.406893 11.695772 0.000000 2.899610 6.058768 7.839405 2.129310 6.319050 11.323218 2.704576 1.105608 3.363674 4.090041 2.644876 2.176940 4.438491 5.026273 5.058150 3.971241 7.543673 8.753980 10.010850 8.907518 11.185598 10.253986 1.771450 0.000000 6.071304 2.913860 6.624920 2.129996 6.362860 11.344982 2.705119 3.364870 1.105258 2.649968 4.090960 4.440448 2.176690 5.021415 3.973501 5.043278 7.009824 8.497324 9.396586 9.213173 10.769358 10.618145 3.427205 3.991812 0.000000 4.938734 2.985271 8.165023 2.108287 7.572932 12.691956 3.383115 2.581656 1.103931 3.952476 4.564744 3.578698 2.168777 6.161187 5.349380 5.809936 8.406131 9.865449 10.855749 10.455699 12.206406 11.868909 2.153079 3.423479 1.771625 0.000000 6.785268 3.904603 4.657516 2.741005 4.644653 9.497001 2.197381 4.206892 2.580406 1.093721 3.441175 4.982276 2.912529 3.421441 2.140728 3.894518 5.126358 6.636141 7.444411 7.493007 8.836247 8.877579 4.745269 4.657105 2.062381 3.620973 0.000000 3.859049 6.796024 6.400919 2.744285 4.582139 9.470656 2.202102 2.579192 4.211352 3.443179 1.093395 2.905209 4.990234 3.433517 3.917042 2.146550 5.901290 6.994661 8.277697 7.078928 9.387961 8.397663 3.619742 2.061018 4.661307 4.746426 4.373353 0.000000 2.431749 4.881920 8.812138 2.858967 7.642406 12.678222 3.803885 2.211896 3.368504 4.900405 4.217443 1.099928 3.279088 6.315840 6.044309 5.497693 8.726753 10.029339 11.090120 10.439625 12.337626 11.784017 2.499015 3.105414 4.451846 3.430305 5.119977 3.885369 0.000000 2.433731 5.937707 7.766747 2.782724 6.275547 11.179397 3.077166 2.210978 3.917089 4.303269 2.907949 1.099594 4.087932 5.058613 5.148366 4.045260 7.470626 8.652498 9.785391 8.923642 10.954199 10.227436 3.104448 2.582330 4.811398 4.307708 4.888361 2.423132 1.807475 0.000000 5.966857 2.433267 6.503843 2.797555 6.341285 11.220318 3.097514 3.932257 2.211379 2.925043 4.329485 4.109235 1.099521 5.074176 4.060977 5.158915 6.928088 8.400947 9.148654 9.258745 10.529771 10.624591 4.315069 4.829124 2.571944 3.104601 2.422835 4.919777 3.732960 4.156879 0.000000 4.888674 2.430561 8.144050 2.845782 7.653335 12.679420 3.790462 3.351116 2.210941 4.212517 4.882785 3.262027 1.100087 6.300859 5.493760 6.017001 8.427959 9.876853 10.732569 10.595169 12.089333 11.975619 3.414104 4.435044 3.106366 2.507031 3.880355 5.105374 2.529626 3.692093 1.808176 0.000000 8.290696 6.198232 2.197484 4.654532 2.754201 7.126057 3.465646 5.960042 4.955075 2.173805 3.915700 6.589047 5.217325 2.173142 1.091378 3.427107 2.790859 4.288750 5.002376 5.308970 6.399339 6.633703 6.728537 6.087563 4.440554 5.992994 2.461084 5.008318 6.930140 6.142245 4.458012 6.073205 0.000000 6.130134 8.300702 4.899846 4.637448 2.651561 7.104766 3.450065 4.934901 5.945423 3.899411 2.158647 5.190999 6.581676 2.184998 3.437937 1.098096 4.040114 4.831525 6.177661 4.723045 7.149332 5.994552 5.973950 4.422122 6.072917 6.710297 4.992589 2.444141 6.063379 4.434239 6.156845 6.898486 4.342060 0.000000 8.339500 9.206174 3.225827 6.184021 1.022308 4.878313 4.792865 6.856866 7.224112 4.525019 3.944932 7.187076 7.708734 2.075533 3.381639 2.542497 2.061580 2.535048 3.898772 2.531861 4.846192 3.882215 7.869409 6.474752 7.074175 8.142567 5.477316 4.597376 7.917793 6.398062 7.046633 8.224714 3.755681 2.309637 0.000000 12.103272 10.605283 2.516964 9.105615 4.012816 3.436179 7.755673 10.223323 9.593979 6.724156 7.571562 10.591102 9.686322 5.128939 5.357909 6.386207 2.675547 2.171065 1.093828 3.420448 2.192031 3.857709 11.136169 10.144374 9.119271 10.647346 7.116567 8.504229 11.021231 9.846928 8.760907 10.426480 4.679562 6.598619 4.431661 0.000000 10.083675 11.103582 4.106582 8.057890 2.728304 3.415629 6.685470 8.672542 9.087944 6.374008 5.796935 9.085574 9.675779 3.978890 5.157780 4.418716 2.887029 2.210128 3.443089 1.096522 3.859704 2.163092 9.645410 8.152485 8.835446 9.963316 7.267450 6.335248 9.882042 8.316313 9.029955 10.236311 5.307774 3.958705 2.058604 4.358283 0.000000 14.041113 13.126925 4.928611 11.367567 5.843220 2.091221 9.974096 12.367290 11.985370 9.076329 9.563943 12.681229 12.133027 7.173276 7.678100 8.246828 4.687139 3.440395 2.183843 3.860937 1.095391 3.303511 13.325174 12.161333 11.538669 13.023051 9.567190 10.380010 13.196982 11.860398 11.212902 12.826537 7.115753 8.181519 5.882849 2.544292 4.953655 0.000000 12.376081 13.471898 5.832806 10.538890 5.047300 2.089809 9.158985 11.131080 11.557349 8.789052 8.248901 11.464056 12.080546 6.396074 7.505619 6.861721 4.774322 3.441941 3.859467 2.184859 3.304993 1.095852 12.116653 10.586829 11.282178 12.449453 9.633565 8.728155 12.257726 10.635471 11.371859 12.633964 7.488534 6.304306 4.419679 4.952762 2.494116 4.173332 0.000000 0.3770068 0.0761583 0.0646475 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 11744 LenP2D= 36173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.98D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 244 244 244 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1777.87988823423 -1777.84012952658 0.039758707648 -1778.03621763919 -0.196088112608 -1778.09139951631 -0.055181877119 -1778.17986677261 -0.088467256306 -1778.18166972933 -0.001802956717 -1778.18207266388 -0.000402934544 -1778.18222515743 -0.000152493550 -1778.18223331249 -0.000008155069 -1778.18251274162 -0.000279429123 -1778.18251271628 0.000000025334 -1778.18251305158 -0.000000335293 -1778.18251330945 -0.000000257873 -1778.18251334691 -0.000000037458 -1778.18251334946 -0.000000002551 -1778.18251334973 -0.000000000275 -1778.18251334972 0.000000000013 -1778.18251334975 -0.000000000033 -1778.18251335 18 1.772194701591e+03 -7.919314216668e+03 2.500843204351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.15734520e-01 -1.09027820e+00 -9.94830153e-03 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 17 17 8 7 7 7 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 1 1 1 1 1 0.020557814 -0.029233521 -0.013973856 0.017211693 0.034187119 0.002375557 0.013698790 0.072855974 0.010847594 0.006032809 0.004240332 -0.015436551 0.006098510 0.004581490 0.003069976 -0.011928286 -0.003769754 -0.000761500 0.016879494 -0.000252660 0.009592804 -0.003230391 -0.003485564 0.019591583 -0.003502625 -0.006594919 0.018993090 0.004942047 0.002382198 0.000776881 0.004160384 -0.005736705 -0.001321973 -0.016960722 0.025582282 0.000351170 -0.014620953 -0.023914277 -0.012583200 -0.018333308 -0.004892915 -0.002560077 -0.007063410 0.014230216 0.002952914 -0.003061957 -0.000292317 -0.000574943 -0.010841565 -0.072940837 -0.011480192 0.015104649 0.003127319 0.001017968 -0.006194321 0.004246340 -0.008189415 -0.004146148 -0.005767234 0.006141759 -0.001976497 0.001922160 -0.005271217 -0.003680221 -0.003177345 0.003520670 -0.005730923 0.000750782 -0.003840964 0.004610653 0.005463260 -0.004670451 0.005159056 -0.002281679 -0.006547199 -0.005584393 0.000522541 -0.004271459 -0.000292800 0.001691826 0.000159369 0.000272079 -0.002061361 -0.000656807 -0.001338266 -0.009645841 0.002044463 0.002737963 0.000101909 0.003198159 0.002998006 -0.001355838 0.002833949 -0.002234400 0.007136495 0.006345916 0.002229791 -0.005219050 -0.001322308 -0.003063972 -0.004276145 -0.001401020 -0.003135947 0.001337074 -0.000630320 0.001572914 0.001731779 -0.002236496 0.001757395 -0.001254698 0.003715940 0.000552606 -0.000495161 0.000825015 0.000344454 0.000556727 -0.000624827 0.072940837 0.012930938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1778.20945408674 -1778.20951543977 -0.000061353037 -1778.20951536149 0.000000078289 -1778.20951567501 -0.000000313524 -1778.20951573883 -0.000000063825 -1778.20951576021 -0.000000021378 -1778.20951576093 -0.000000000719 -1778.20951576100 -0.000000000066 -1778.20951576096 0.000000000034 -1778.20951576 9 1.771398296394e+03 -7.840625634631e+03 2.461936724205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700489 -100.698310 -18.749503 -14.059584 -14.049403 -14.012893 -10.020984 -9.972020 -9.970117 -9.966307 -9.965110 -9.963774 -9.961758 -9.952320 -9.951438 -9.948799 -9.939725 -9.928243 -9.926521 -9.921598 -9.916968 -9.913517 -9.179079 -9.176899 -7.004784 -7.002630 -6.991288 -6.991037 -6.989100 -6.988833 -0.963348 -0.895266 -0.878730 -0.876865 -0.789611 -0.787606 -0.775928 -0.756901 -0.709378 -0.708430 -0.703820 -0.689492 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22.604797 22.612510 22.619436 22.650850 22.705041 22.724354 22.776254 31.487362 31.494031 31.541242 41.552593 217.513560 217.549731 137.017148 137.017147 29.117363 22.044443 22.047251 22.046723 15.956860 15.957624 15.957616 15.957098 15.958069 15.958094 15.956503 15.955459 15.954111 15.955510 15.954062 15.953681 15.954356 15.954485 15.954115 15.953929 21.398438 21.398441 20.479933 20.479904 20.497465 20.497808 20.497475 20.497841 2.422064 1.788269 2.011189 1.949699 1.789021 2.198842 2.269075 1.752362 1.935552 1.729209 1.830130 1.747008 1.989640 1.812662 1.631339 1.630842 1.608352 1.528912 1.570659 1.529059 1.220974 1.147306 1.473810 1.342177 1.448788 1.186815 1.364905 1.126644 1.284437 1.487373 1.370782 1.346818 1.381906 1.276401 1.296657 1.352110 1.758737 1.641233 1.155726 1.750359 1.743709 1.601591 1.267069 1.337957 1.507168 1.451104 1.488793 2.055345 1.744920 2.315592 2.321858 2.296212 1.184238 1.694309 1.231988 2.321057 1.964198 1.705246 1.781463 1.427541 1.390516 2.297555 1.909306 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97401 1.01229 1.08198 0.92840 1.79794 1.78685 1.80256 0.22815 0.22898 0.22776 0.85720 0.71644 0.91597 0.88000 0.66480 0.98503 0.74383 1.22404 0.97402 1.01227 1.08229 0.92810 1.79940 1.78605 1.80189 0.22802 0.22903 0.22780 0.87593 0.70636 0.90762 0.90744 0.65106 0.96835 1.13252 0.85919 0.97200 0.86834 1.31260 1.03565 1.02837 0.44103 0.22735 0.38928 1.15910 0.83118 0.80491 0.73306 0.93854 0.92979 1.21999 0.06443 0.05786 0.44592 1.15913 0.83110 0.82281 0.75552 0.97344 0.99278 1.15460 0.14597 0.15770 0.47369 1.15983 0.83029 0.89729 0.74462 1.14893 0.93399 0.82055 0.26870 -0.04484 0.24010 1.17439 0.81410 0.76462 0.31348 0.82283 0.94685 0.80252 -0.09107 -0.21141 0.19496 1.17432 0.81423 0.73477 0.62727 0.90742 0.84289 0.88850 0.17560 0.12018 0.08541 1.17432 0.81423 0.73485 0.62771 0.92924 0.81549 0.89376 0.19024 0.08949 0.10094 1.17431 0.81404 0.74470 0.55690 0.91974 0.91739 0.79982 0.04517 0.10918 0.27624 1.17430 0.81410 0.74590 0.53199 0.91891 0.91323 0.80689 0.05980 0.10739 0.27017 1.17450 0.81406 0.73744 0.77146 0.90834 0.74668 0.92116 0.24638 0.13474 0.13387 1.17450 0.81406 0.73722 0.77194 0.93008 0.72898 0.91794 0.26261 0.11178 0.13928 1.17433 0.81412 0.76065 0.30503 0.80248 0.95106 0.83415 -0.11322 -0.24713 0.20158 1.17435 0.81400 0.75024 0.57952 0.92861 0.93874 0.75503 0.06683 0.14323 0.22793 1.17434 0.81405 0.74456 0.57885 0.92297 0.91604 0.78762 0.18156 0.12603 0.26167 1.17449 0.81401 0.78654 0.24960 0.89401 0.84795 0.75764 0.09670 0.06261 0.17368 1.17440 0.81390 0.75890 0.45225 0.90327 0.90901 0.77881 -0.06268 -0.16950 0.17637 1.17439 0.81400 0.75563 0.56118 0.91185 0.94211 0.75869 -0.03161 0.17819 0.20960 1.17437 0.81402 0.75020 0.55771 0.92478 0.90530 0.79021 0.07512 0.07627 0.23528 1.17444 0.81416 0.76952 0.50173 0.94078 0.87357 0.76379 0.16934 0.11115 0.21260 1.17444 0.81415 0.76849 0.49754 0.89262 0.92186 0.76461 0.14712 0.14789 0.20951 0.51323 0.24523 0.51187 0.24102 0.51169 0.23761 0.51317 0.24648 0.51721 0.24671 0.51757 0.24578 0.51170 0.22322 0.51102 0.19669 0.51082 0.19421 0.51182 0.22569 0.50484 0.18465 0.51574 0.26363 0.49769 0.19245 0.50723 0.21896 0.51525 0.27369 0.51555 0.23693 0.51572 0.24074 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 38 39 Cl Cl O N N N 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 H H H H H -0.056224 -0.053481 -0.266317 -0.184779 -0.466739 0.000536 0.468724 -0.370601 -0.370273 -0.357473 -0.342693 -0.588638 -0.588378 0.516938 -0.378476 -0.507688 0.142767 0.265262 -0.274032 -0.303264 -0.331095 -0.338215 0.241536 0.247109 0.250698 0.240346 0.236082 0.236641 0.265076 0.292282 0.294969 0.262487 0.310507 0.220632 0.309856 0.273807 0.211056 0.247517 0.243540 0.00000 7.85638223e-01 -1.13718076e+00 8.71358777e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9969 -2.8904 0.2215 3.5201 -169.7827 -153.4737 -145.5973 3.0282 3.4640 -3.9310 -13.4981 2.8108 10.6873 3.0282 3.4640 -3.9310 -140.7306 -34.1535 21.5729 -205.0308 42.9084 31.6336 -80.2560 4.5734 21.6745 11.4028 -19519.4057 -3262.8038 -392.6939 -464.3643 231.9665 -63.4983 -77.2452 76.6292 -55.3273 -3790.3025 -2897.0195 -592.9301 -190.2886 99.8553 -27.8694 0 -1778.2095158 5.909E-9 5.861E-5 -10.035506,2.0897908,7.9457152,2.2514258,2.5753917,-2.9225792 C01 [X(C16H17Cl2N3O1)] 0.7856382 -1.1371808 0.0871359 @ 0.000023408 -0.000005898 0.000003327 0.000009308 0.000026823 -0.000002398 -0.000041517 -0.000219004 -0.000019938 -0.000154980 -0.000043428 0.000153334 -0.000037808 -0.000105636 0.000058128 0.000026591 0.000013753 0.000014904 0.000112732 -0.000030507 -0.000091552 0.000090515 -0.000018961 -0.000108016 0.000046230 0.000050982 -0.000133729 -0.000033020 0.000070332 0.000029331 0.000009107 -0.000005688 0.000020899 -0.000022356 -0.000006965 -0.000003146 0.000031061 0.000001227 -0.000016185 0.000072609 0.000011354 -0.000035644 0.000015507 0.000027190 0.000059186 -0.000047057 -0.000030490 -0.000026985 -0.000068789 0.000293101 -0.000032346 -0.000025220 0.000154761 0.000035271 0.000138903 -0.000039787 -0.000052430 0.000033845 -0.000118464 0.000033649 -0.000066507 0.000022060 0.000006932 -0.000068403 -0.000022778 -0.000023196 -0.000027847 0.000004224 0.000056318 0.000001003 0.000023463 -0.000012937 -0.000064417 0.000004074 0.000013632 -0.000039247 -0.000012729 0.000032467 0.000045316 -0.000000831 0.000033998 0.000043495 -0.000003129 0.000005994 0.000008318 -0.000000500 0.000016717 -0.000031935 0.000005841 0.000027174 0.000000626 0.000004823 0.000021546 -0.000012852 -0.000000537 0.000016214 0.000001789 -0.000006754 -0.000030206 -0.000000446 -0.000005746 0.000001360 0.000021438 -0.000015535 -0.000028356 -0.000011242 -0.000001219 0.000022217 0.000037631 0.000007295 -0.000020967 -0.000010559 -0.000031558 -0.000019863 -0.000005231 0.000004841 -0.000004704 321.09669999999977 AuxInfo=1/0/N:15,16,10,11,19,20,12,13,21,22,8,9,18,14,7,17,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s17;s18;s18;s6s19;s6s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210915 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.09669999999977 0 1 AuxInfo=1/0/N:15,16,10,11,19,20,12,13,21,22,8,9,18,14,7,17,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s17;s18;s18;s6s19;s6s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17740.inp" -scrdir="/scratch/" chk=000210915-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 000210915 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 35 35 16 14 14 14 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 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 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 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| 0.000287 0.000059 0.026928 0.006583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.554765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.0810813469 270 620 270 88 88 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 39 39 39 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 0 0 321.09669999999977 AuxInfo=1/0/N:15,16,10,11,19,20,12,13,21,22,8,9,18,14,7,17,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s17;s18;s18;s6s19;s6s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.098691 0.000000 9.973201 8.307729 0.000000 4.157440 4.158463 6.685911 0.000000 8.332680 8.434331 2.348952 5.716993 0.000000 13.175793 13.260408 5.103575 10.882405 5.166605 0.000000 4.916594 4.935410 5.368798 1.416319 4.301101 9.466845 0.000000 2.806392 5.073985 7.870165 1.471876 6.578621 11.696411 2.510935 0.000000 5.089744 2.804848 7.129912 1.472800 6.607114 11.711621 2.512634 2.529267 0.000000 6.292106 4.754399 4.264096 2.482719 3.777875 8.811887 1.427831 3.829507 2.919745 0.000000 4.712551 6.308907 5.380157 2.480936 3.738005 8.799405 1.428763 2.913565 3.830184 2.435826 0.000000 1.891743 5.487750 8.386125 2.498498 6.999327 12.019393 3.276791 1.542353 3.446031 4.559261 3.410799 0.000000 5.502935 1.890932 7.346377 2.499473 7.045863 12.048937 3.282456 3.442755 1.542055 3.423373 4.564653 3.750287 0.000000 7.122453 7.154133 2.982614 4.294164 1.424513 6.589289 2.878066 5.204388 5.203154 2.449512 2.461243 5.694243 5.698954 0.000000 7.259155 5.976973 2.910858 3.775468 2.507625 7.425495 2.479344 4.989932 4.325239 1.406167 2.824345 5.611284 4.729302 1.419384 0.000000 5.934853 7.270173 4.380669 3.764563 2.435700 7.407986 2.465934 4.317778 4.978113 2.801423 1.404606 4.717108 5.604758 1.418526 2.437505 0.000000 9.609627 8.908446 1.271882 6.707746 1.390780 4.371721 5.310600 7.720836 7.397026 4.479074 4.984964 8.174743 7.725270 2.534325 3.076883 3.769010 0.000000 10.738779 10.414401 2.425241 8.106971 2.452497 2.862094 6.695152 9.025627 8.870702 5.960920 6.188129 9.422779 9.209451 3.833620 4.567826 4.855816 1.511717 0.000000 11.961707 11.091433 2.850803 9.190178 3.710075 2.449417 7.796571 10.200907 9.825698 6.910102 7.422315 10.565130 10.031570 5.005897 5.507733 6.134833 2.504731 1.417356 0.000000 10.835033 11.327517 3.713365 8.594303 2.950764 2.450328 7.189028 9.333344 9.521153 6.689060 6.436285 9.718087 9.991812 4.347816 5.366286 5.042808 2.597910 1.419407 2.427290 0.000000 13.082747 12.498561 4.252509 10.493515 4.874018 1.368846 9.087116 11.440443 11.186503 8.267031 8.602213 11.772346 11.412423 6.244201 6.862611 7.260341 3.805334 2.439872 1.410612 2.766040 0.000000 12.107835 12.702536 4.850288 9.999905 4.349977 1.365849 8.595596 10.709049 10.933286 8.092922 7.805806 11.053481 11.381703 5.754226 6.756263 6.405965 3.866142 2.441549 2.764138 1.413364 2.328531 0.000000 3.003941 4.910306 8.726284 2.108214 7.553553 12.682003 3.383201 1.103779 2.581361 4.567272 3.947891 2.169295 3.570930 6.163729 5.822698 5.342951 8.652208 9.986229 11.148124 10.312725 12.406893 11.695772 0.000000 2.899610 6.058768 7.839406 2.129310 6.319050 11.323218 2.704577 1.105608 3.363675 4.090042 2.644876 2.176940 4.438491 5.026273 5.058151 3.971241 7.543673 8.753981 10.010850 8.907518 11.185599 10.253986 1.771450 0.000000 6.071305 2.913859 6.624920 2.129996 6.362859 11.344981 2.705119 3.364871 1.105258 2.649969 4.090960 4.440449 2.176690 5.021414 3.973501 5.043278 7.009824 8.497324 9.396586 9.213172 10.769357 10.618144 3.427206 3.991813 0.000000 4.938734 2.985270 8.165023 2.108287 7.572932 12.691956 3.383115 2.581656 1.103931 3.952476 4.564745 3.578698 2.168777 6.161187 5.349380 5.809936 8.406131 9.865450 10.855749 10.455698 12.206407 11.868909 2.153080 3.423479 1.771626 0.000000 6.785268 3.904603 4.657516 2.741005 4.644653 9.497001 2.197381 4.206893 2.580406 1.093722 3.441176 4.982277 2.912530 3.421441 2.140728 3.894518 5.126357 6.636140 7.444410 7.493007 8.836247 8.877578 4.745270 4.657106 2.062381 3.620974 0.000000 3.859049 6.796024 6.400920 2.744286 4.582139 9.470655 2.202102 2.579192 4.211352 3.443178 1.093394 2.905209 4.990234 3.433517 3.917042 2.146550 5.901290 6.994661 8.277697 7.078927 9.387961 8.397663 3.619742 2.061019 4.661307 4.746426 4.373353 0.000000 2.431749 4.881920 8.812138 2.858967 7.642406 12.678222 3.803885 2.211897 3.368504 4.900405 4.217443 1.099929 3.279088 6.315840 6.044309 5.497693 8.726753 10.029340 11.090120 10.439625 12.337626 11.784017 2.499016 3.105415 4.451847 3.430305 5.119978 3.885370 0.000000 2.433731 5.937707 7.766747 2.782724 6.275546 11.179397 3.077166 2.210978 3.917089 4.303269 2.907949 1.099594 4.087932 5.058613 5.148365 4.045260 7.470626 8.652497 9.785391 8.923641 10.954199 10.227435 3.104448 2.582330 4.811398 4.307708 4.888361 2.423131 1.807475 0.000000 5.966857 2.433267 6.503843 2.797554 6.341285 11.220318 3.097513 3.932257 2.211379 2.925044 4.329486 4.109235 1.099520 5.074175 4.060977 5.158915 6.928088 8.400947 9.148654 9.258745 10.529771 10.624590 4.315069 4.829124 2.571944 3.104601 2.422835 4.919776 3.732960 4.156879 0.000000 4.888674 2.430561 8.144050 2.845781 7.653334 12.679419 3.790461 3.351116 2.210941 4.212517 4.882785 3.262027 1.100087 6.300858 5.493760 6.017001 8.427958 9.876853 10.732568 10.595169 12.089332 11.975618 3.414105 4.435044 3.106366 2.507030 3.880355 5.105374 2.529626 3.692093 1.808176 0.000000 8.290696 6.198232 2.197484 4.654532 2.754201 7.126057 3.465646 5.960042 4.955076 2.173805 3.915700 6.589048 5.217325 2.173141 1.091378 3.427106 2.790858 4.288750 5.002376 5.308969 6.399339 6.633702 6.728538 6.087563 4.440553 5.992994 2.461083 5.008318 6.930141 6.142245 4.458012 6.073205 0.000000 6.130134 8.300703 4.899847 4.637449 2.651561 7.104765 3.450065 4.934902 5.945424 3.899412 2.158647 5.190999 6.581676 2.184999 3.437937 1.098097 4.040114 4.831525 6.177661 4.723045 7.149332 5.994551 5.973951 4.422123 6.072918 6.710298 4.992589 2.444141 6.063380 4.434239 6.156845 6.898486 4.342061 0.000000 8.339500 9.206174 3.225828 6.184021 1.022309 4.878313 4.792865 6.856866 7.224112 4.525019 3.944932 7.187076 7.708734 2.075534 3.381639 2.542497 2.061580 2.535048 3.898772 2.531860 4.846193 3.882215 7.869409 6.474752 7.074175 8.142567 5.477316 4.597375 7.917793 6.398062 7.046632 8.224713 3.755681 2.309637 0.000000 12.103272 10.605283 2.516963 9.105615 4.012816 3.436179 7.755673 10.223324 9.593979 6.724156 7.571562 10.591102 9.686322 5.128939 5.357909 6.386208 2.675548 2.171065 1.093828 3.420447 2.192030 3.857709 11.136169 10.144375 9.119271 10.647346 7.116567 8.504229 11.021232 9.846928 8.760907 10.426480 4.679562 6.598619 4.431661 0.000000 10.083675 11.103582 4.106583 8.057891 2.728304 3.415629 6.685471 8.672543 9.087944 6.374007 5.796935 9.085574 9.675779 3.978891 5.157780 4.418717 2.887029 2.210128 3.443088 1.096522 3.859704 2.163091 9.645410 8.152486 8.835446 9.963316 7.267450 6.335248 9.882043 8.316313 9.029955 10.236311 5.307774 3.958705 2.058605 4.358283 0.000000 14.041113 13.126925 4.928611 11.367567 5.843220 2.091221 9.974096 12.367291 11.985371 9.076329 9.563943 12.681230 12.133027 7.173276 7.678100 8.246828 4.687139 3.440395 2.183844 3.860937 1.095390 3.303511 13.325174 12.161333 11.538669 13.023051 9.567190 10.380010 13.196983 11.860398 11.212902 12.826537 7.115753 8.181519 5.882849 2.544292 4.953655 0.000000 12.376081 13.471898 5.832805 10.538890 5.047300 2.089809 9.158985 11.131081 11.557349 8.789051 8.248900 11.464056 12.080545 6.396074 7.505618 6.861721 4.774322 3.441940 3.859467 2.184859 3.304994 1.095852 12.116653 10.586829 11.282177 12.449453 9.633565 8.728155 12.257726 10.635470 11.371859 12.633963 7.488533 6.304305 4.419679 4.952761 2.494115 4.173332 0.000000 C16H17Cl2N3O 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 0 0 321.09669999999977 AuxInfo=1/0/N:15,16,10,11,19,20,12,13,21,22,8,9,18,14,7,17,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,19.2,22.1/rA:39ClClO1NNN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s1s8;s2s9;s5;s10s14;s11s14;s3s5;s17;s18;s18;s6s19;s6s20;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3770068 0.0761583 0.0646475 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= 15225 NPrTT= 75977 LenC2= 11744 LenP2D= 36173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.98D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1777.90666772415 -1777.98959816631 -0.082930442163 -1778.01095293168 -0.021354765363 -1777.69338311680 0.317569814873 -1778.18331545126 -0.489932334458 -1778.20594627253 -0.022630821263 -1778.20923226158 -0.003285989050 -1778.20934372781 -0.000111466231 -1778.20937666133 -0.000032933522 -1778.20938095203 -0.000004290701 -1778.20950156542 -0.000120613387 -1778.20950172816 -0.000000162740 -1778.20950173169 -0.000000003537 -1778.20950215224 -0.000000420542 -1778.20950221830 -0.000000066070 -1778.20950222065 -0.000000002350 -1778.20950222077 -0.000000000118 -1778.20950222084 -0.000000000064 -1778.20950222087 -0.000000000032 -1778.20950222 19 1.771398476648e+03 -7.840626080027e+03 2.461937019811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212269. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.13D+03 2.49D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.26D+02 3.98D+00. 117 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.13D+00 1.15D-01. 117 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.66D-03 3.77D-03. 93 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.77D-07 5.87D-05. 13 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.60D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.65D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.602 -5.258 235.164 16.463 -10.029 109.943 667.588 -26.666 493.212 44.860 -29.861 175.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3469.500S 2017-11-20T11:28:53.000+01:00 -100.70049 -100.69831 -18.74950 -14.05958 -14.04940 -14.01289 -10.02098 -9.97202 -9.97012 -9.96630 -9.96511 -9.96377 -9.96175 -9.95232 -9.95143 -9.94879 -9.93972 -9.92824 -9.92652 -9.92160 -9.91696 -9.91351 -9.17908 -9.17690 -7.00478 -7.00263 -6.99128 -6.99103 -6.98910 -6.98883 -0.96334 -0.89526 -0.87873 -0.87686 -0.78961 -0.78761 -0.77593 -0.75690 -0.70938 -0.70843 -0.70382 -0.68949 -0.65606 -0.61974 -0.59408 -0.59226 -0.58365 -0.57772 -0.55265 -0.53191 -0.51625 -0.50324 -0.48183 -0.46722 -0.44949 -0.44568 -0.43863 -0.43506 -0.42557 -0.41364 -0.40459 -0.40286 -0.39955 -0.39687 -0.38788 -0.38352 -0.38090 -0.37049 -0.36767 -0.36271 -0.36012 -0.35115 -0.34321 -0.34145 -0.33364 -0.31656 -0.30273 -0.27189 -0.26848 -0.26591 -0.26580 -0.26313 -0.25587 -0.24269 -0.24162 -0.22087 -0.21345 -0.18061 -0.10133 -0.06536 -0.05404 -0.05085 -0.03491 -0.03255 0.00009 0.03398 0.04875 0.05827 0.07492 0.07822 0.08070 0.09015 0.09546 0.09977 0.10331 0.10490 0.11773 0.12722 0.13271 0.13712 0.13885 0.14272 0.14770 0.15056 0.15678 0.16343 0.16558 0.17643 0.18029 0.18750 0.19177 0.19726 0.22149 0.22473 0.22768 0.23115 0.23496 0.24325 0.24612 0.26000 0.26567 0.26751 0.27106 0.27699 0.28153 0.29092 0.29547 0.29757 0.30460 0.31440 0.31600 0.32219 0.32505 0.33209 0.33361 0.34522 0.35063 0.35429 0.35575 0.35865 0.36321 0.36699 0.37486 0.38213 0.39115 0.40060 0.40480 0.40626 0.41478 0.41643 0.42659 0.42745 0.43116 0.43620 0.44355 0.45602 0.46820 0.47481 0.48424 0.48819 0.49862 0.50742 0.52580 0.55185 0.57649 0.57860 0.58559 0.59791 0.60603 0.60680 0.61761 0.62395 0.62919 0.64185 0.65399 0.66058 0.66478 0.67030 0.68201 0.69381 0.70396 0.72179 0.74139 0.75138 0.76111 0.77637 0.81059 0.82994 0.83314 0.85369 0.86148 0.86669 0.88669 0.89025 0.90049 0.91721 0.91846 0.92823 0.94275 0.95139 0.96526 0.97829 0.97962 0.99536 1.01998 1.02470 1.03623 1.05753 1.06339 1.08780 1.10724 1.10897 1.12371 1.13721 1.15058 1.18714 1.20481 1.21593 1.22428 1.24483 1.28282 1.30634 1.34687 1.38000 1.40671 1.44170 1.46424 1.48729 1.56187 1.71766 5.89272 5.89355 5.89513 5.89876 5.91100 5.91601 8.64123 8.67253 22.26720 22.32125 22.46228 22.48404 22.49646 22.50240 22.55402 22.56238 22.56989 22.60480 22.61251 22.61944 22.65085 22.70505 22.72436 22.77626 31.48736 31.49404 31.54125 41.55260 217.51356 217.54973 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 38 39 Cl Cl O N N N 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 H H H H H -0.056235 -0.053483 -0.266349 -0.184925 -0.466794 0.000511 0.468922 -0.370531 -0.370300 -0.357585 -0.342698 -0.588653 -0.588319 0.517069 -0.378544 -0.507710 0.142845 0.265302 -0.274074 -0.303306 -0.331063 -0.338200 0.241513 0.247113 0.250703 0.240353 0.236086 0.236653 0.265064 0.292287 0.294949 0.262469 0.310490 0.220645 0.309864 0.273810 0.211061 0.247520 0.243540 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 O N N N C C C C C C C C C C C C C C C C -0.056235 -0.053483 -0.266349 -0.184925 -0.156931 0.000511 0.468922 0.118094 0.120756 -0.121499 -0.106045 -0.031302 -0.030901 0.517069 -0.068054 -0.287065 0.142845 0.265302 -0.000263 -0.092245 -0.083542 -0.094660 0.00000 7.71789265e-01 -1.14098247e+00 1.42770822e-01 4.18601688e+02 -5.25847091e+00 2.35164316e+02 1.64630116e+01 -1.00288500e+01 1.09943398e+02 -3.2893 -0.0011 0.0019 0.0020 2.0226 8.3960 18.1637 24.5960 29.2665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1176 24.5084 29.2490 36.0613 40.5945 55.3528 67.1646 78.6073 104.4718 115.2045 140.1860 168.4658 190.0371 204.4090 211.5869 242.9914 258.0630 294.3183 327.2828 355.2915 365.0906 396.1009 408.0611 416.4681 436.7514 487.6621 524.8085 531.0823 547.1670 629.4541 633.1222 654.9731 659.8096 677.3484 683.3712 688.3356 722.4397 733.6857 751.2504 777.2569 790.3035 805.2101 821.0343 833.2946 837.0428 870.9893 888.4720 928.3830 949.6552 956.7494 963.9814 980.1910 989.3242 995.1794 997.1695 1031.2608 1042.5355 1044.5533 1059.0006 1086.1058 1098.9516 1121.1157 1142.9063 1181.8003 1207.3621 1220.0428 1224.0655 1248.5773 1252.8481 1258.5864 1266.8484 1281.0717 1297.3956 1300.9522 1325.8708 1326.7080 1348.1456 1351.1266 1372.9349 1391.0127 1399.5766 1431.1104 1454.7604 1461.3550 1462.3283 1479.6816 1495.7093 1504.3836 1514.9883 1542.4908 1577.9823 1583.3431 1598.0932 1635.4216 3005.8103 3010.6739 3059.9280 3063.2585 3068.7790 3074.5896 3110.8471 3120.7163 3141.1515 3144.7849 3147.0553 3148.0173 3156.9160 3165.4842 3174.9888 3193.6155 3529.6039 5.4924 6.8902 9.7629 14.2787 4.9889 5.6361 5.0521 5.4950 2.9180 3.1100 5.4167 4.8715 7.2338 4.6207 6.0428 4.1945 4.2362 6.5098 5.7391 5.2706 2.5106 6.0053 3.7422 3.1450 5.2775 4.4854 4.3671 2.4016 3.9730 1.8571 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