Gaussian 09 GINC-KIMIK2132 CBGUSER 000024397 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.6329999999998 0 1 AuxInfo=1/0/N:20,18,19,14,15,17,13,11,10,8,16,7,9,12,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:32ClONN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s3;s6;s6;s4s7;s3;s7;s4s5s10;s9;s8;s8;s1s11;s13s16;s14;s15;s18s19;s10;s10;s11;s13;s14;s15;s17;s18;s19;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8107.inp" -scrdir="/scratch/" chk=000024397.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024397 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 16 3 31 6 10 9 12 12 32 7 8 9 11 14 15 13 12 21 22 16 23 17 24 18 25 19 26 17 27 20 28 20 29 30 1.7263 1.3954 0.9728 1.3947 1.4426 1.2982 1.3582 1.2909 1.026 1.3637 1.4914 1.5326 1.4718 1.387 1.387 1.499 1.4895 1.0963 1.0954 1.3396 1.0853 1.3361 1.0852 1.3948 1.0868 1.3948 1.0868 1.4359 1.0855 1.3948 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 6 9 12 3 3 7 6 6 9 6 6 14 4 4 7 3 3 3 12 12 21 7 7 16 4 4 5 9 9 17 8 8 18 8 8 19 1 1 11 13 13 16 14 14 20 15 15 20 18 18 19 2 3 3 3 4 5 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 31 6 10 10 12 32 7 8 8 9 11 11 14 15 15 7 13 13 12 21 22 21 22 22 16 23 23 5 10 10 17 24 24 18 25 25 19 26 26 11 17 17 16 27 27 20 28 28 20 29 29 19 30 30 101.7646 120.5557 111.5675 127.4732 120.0668 108.7728 128.4816 113.0767 118.437 122.3292 122.4096 115.2557 119.4886 119.3789 121.1324 130.3066 114.4592 115.2053 107.7826 111.4157 110.4573 108.8709 110.2886 108.0214 122.4833 119.2599 118.2509 120.9467 116.9831 122.0673 121.4875 117.8602 120.6134 119.4325 121.2752 119.2923 119.431 121.2721 119.2968 120.7464 118.0018 121.2415 121.5473 119.5286 118.9132 120.0098 119.9984 119.9918 120.0056 120.0031 119.9913 119.9887 120.0063 120.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 2 2 10 10 2 2 2 6 6 6 12 12 9 9 32 32 3 3 8 8 3 3 7 7 6 6 11 11 6 6 9 9 6 6 15 15 6 6 14 14 4 4 7 7 3 3 21 21 22 22 7 7 23 23 9 9 24 24 8 8 25 25 8 8 26 26 1 1 11 11 14 14 28 28 15 15 29 29 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 6 6 6 6 10 10 10 10 10 10 9 9 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 6 10 7 8 7 8 12 21 22 12 21 22 7 13 5 10 4 10 9 11 9 11 14 15 14 15 4 13 4 13 16 23 16 23 18 25 18 25 19 26 19 26 17 24 17 24 4 5 4 5 4 5 1 17 1 17 16 27 16 27 20 28 20 28 20 29 20 29 13 27 13 27 19 30 19 30 18 30 18 30 -96.3349 90.4298 -175.9324 3.2583 -3.8662 175.3246 -141.3591 -21.9758 98.09 45.9839 165.3673 -74.5669 1.7445 179.6653 -120.4443 60.158 0.345 179.7116 -1.2892 177.8142 179.5574 -1.3391 -89.2813 90.6291 89.9983 -90.0913 -21.9241 160.1677 158.9129 -18.9954 -166.0537 13.0483 13.1086 -167.7894 179.9022 -0.0363 -0.0066 -179.9451 -179.9015 0.0038 0.0074 179.9127 -165.0327 12.7094 13.215 -169.0429 -85.0472 95.5624 153.9646 -25.4258 35.6095 -143.7809 179.1021 0.2943 -0.0085 -178.8163 0.1212 178.9046 -177.5593 1.2241 -0.0054 -179.9907 179.9343 -0.051 0.0039 179.9812 -179.9033 0.074 173.4979 -5.2928 -7.6626 173.5467 0.0165 179.9983 -179.9982 -0.0164 -0.0157 -179.9975 -179.9931 0.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9884 LenP2D= 32313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.20D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00830 0.01321 0.01469 0.01643 0.01723 0.01818 0.01912 0.01973 0.02026 0.02077 0.02156 0.02157 0.02158 0.02163 0.02194 0.02202 0.02214 0.02241 0.02258 0.02339 0.02430 0.02549 0.02872 0.02990 0.03448 0.04725 0.07549 0.09017 0.10376 0.11324 0.15117 0.15894 0.15943 0.15991 0.15997 0.16001 0.16003 0.16036 0.16178 0.18116 0.19196 0.21690 0.22002 0.22152 0.22449 0.23365 0.23963 0.24461 0.24979 0.24998 0.25330 0.26089 0.27373 0.30274 0.30414 0.32279 0.33779 0.34177 0.34739 0.34947 0.35189 0.35213 0.35263 0.35279 0.35299 0.35365 0.35445 0.35731 0.36398 0.39001 0.40544 0.42429 0.42990 0.43412 0.43793 0.46450 0.46837 0.47543 0.47845 0.49714 0.54703 0.55655 0.56637 0.58784 0.63232 0.69644 1.71330 2.50390 44.17861 RFO step: Lambda=-3.87556951D-06. 1 2 3 0.00226180 0.00000192 0.00000000 0.00000135 0.00000094 0.00000094 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 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 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 3.45052 2.51827 6.71496 2.57917 2.84750 2.65608 2.49135 2.60175 1.92585 2.80440 2.80362 2.74007 2.70496 2.69531 2.69717 2.69847 2.87232 2.07564 2.08535 2.63902 2.06594 2.64848 2.06716 2.66465 2.06236 2.66277 2.06874 2.67283 2.06665 2.67254 2.07062 2.67273 2.07022 2.07064 1.30647 2.20753 2.00210 2.07119 2.10148 2.07046 2.08794 2.08983 2.10533 2.17704 2.04388 2.06053 2.13985 2.07978 2.06354 2.18440 2.02220 2.07444 1.86581 1.84691 1.91214 1.99157 1.91590 1.92820 2.10883 2.07984 2.09449 2.10904 2.12406 2.04988 2.13297 2.04374 2.10648 2.10229 2.08585 2.09499 2.11187 2.08597 2.08525 2.08001 2.07657 2.12659 2.06207 2.11342 2.10768 2.10714 2.08311 2.09286 2.09802 2.08760 2.09756 2.08313 2.10023 2.09980 -2.45485 0.61141 3.08298 -0.07279 0.01938 -3.13639 -1.86632 0.26288 2.34180 1.20626 -2.94773 -0.86881 0.65262 -2.56054 -3.00535 0.11386 0.08922 -3.03091 -0.76217 2.44410 2.39373 -0.68318 -0.52013 2.61385 2.60714 -0.54206 0.03004 -3.03802 3.10639 0.03833 3.07523 -0.07257 -0.00614 3.12925 -3.11963 0.03369 0.02950 -3.10036 3.13612 -0.02013 -0.01274 3.11419 -3.11978 0.02336 -0.04499 3.09815 -1.33532 1.78461 2.91237 -0.25088 0.73731 -2.42594 3.12479 -0.02209 -0.01055 3.12575 0.01745 -3.12740 -3.12574 0.01259 -0.02675 3.12893 3.10305 -0.02445 -0.00713 3.13051 -3.13407 0.00357 -3.13017 0.01467 0.01669 -3.12165 0.00639 -3.12800 3.13382 -0.00057 0.01048 -3.13831 -3.12714 0.00726 0.00019 -0.00036 0.00002 0.00011 -0.00042 0.00057 0.00020 -0.00021 -0.00001 0.00016 0.00003 -0.00002 -0.00001 0.00009 -0.00007 -0.00005 -0.00023 0.00002 0.00000 0.00003 0.00000 0.00013 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00211 0.00076 -0.00108 0.00031 -0.00005 0.00010 -0.00032 0.00065 -0.00033 -0.00001 -0.00003 0.00003 0.00033 -0.00032 -0.00001 0.00003 -0.00003 -0.00001 0.00007 0.00002 0.00003 -0.00021 0.00010 0.00000 -0.00003 0.00002 0.00001 0.00043 -0.00019 -0.00024 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00065 0.00055 -0.00017 -0.00011 -0.00001 0.00005 0.00033 0.00013 0.00015 0.00026 0.00006 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00009 -0.00002 0.00003 -0.00006 0.00000 0.00000 0.00006 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00009 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00125 0.00017 0.00016 -0.00013 0.00014 0.00010 0.00012 -0.00009 -0.00008 -0.00035 0.00006 0.00004 0.00000 -0.00008 -0.00006 0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00045 0.00008 -0.00012 0.00011 0.00028 -0.00038 0.00013 0.00030 -0.00042 0.00012 -0.00029 0.00013 0.00042 -0.00041 0.00000 -0.00001 0.00009 -0.00006 -0.00006 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0.00282 -0.00029 -0.00091 0.00072 0.00007 -0.00066 -0.00009 0.00039 0.00028 -0.00005 -0.00001 0.00000 -0.00014 -0.00003 0.00051 -0.00007 0.00005 -0.00002 -0.00007 0.00020 -0.00002 0.00008 -0.00006 0.00005 0.00000 -0.00018 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00010 -0.00044 -0.00022 0.00058 0.00002 0.00074 -0.00049 0.00085 -0.00036 -0.00011 0.00017 -0.00009 0.00023 -0.00033 0.00011 0.00005 -0.00033 0.00023 0.00058 0.00025 0.00076 -0.00028 -0.00112 -0.00005 -0.00017 0.00015 0.00002 0.00030 -0.00094 0.00067 -0.00008 0.00014 -0.00007 -0.00011 0.00013 -0.00002 -0.00002 0.00011 -0.00009 -0.00025 -0.00014 0.00040 -0.00026 0.00006 0.00019 0.00003 0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00070 -0.00049 0.00044 0.00022 0.00170 0.00148 0.00042 0.00054 0.00102 -0.00071 -0.00060 -0.00012 0.00095 0.00024 -0.00169 0.00016 -0.00094 -0.00269 -0.00014 0.00041 0.00008 0.00063 -0.00086 -0.00002 -0.00109 -0.00024 -0.00149 -0.00075 -0.00203 -0.00129 0.00060 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0.00003 0.00000 0.00000 0.00001 -0.00021 -0.00009 0.00029 -0.00026 0.00010 0.00016 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00008 -0.00006 0.00087 0.00071 0.00105 0.00089 -0.00051 -0.00064 -0.00026 -0.00068 -0.00080 -0.00043 0.00051 0.00010 -0.00120 -0.00002 -0.00071 -0.00183 0.00009 0.00149 0.00023 0.00164 -0.00202 -0.00041 -0.00218 -0.00057 -0.00091 -0.00047 -0.00233 -0.00189 0.00018 0.00017 0.00148 0.00148 0.00094 0.00115 -0.00066 -0.00045 -0.00063 -0.00030 0.00092 0.00124 0.00154 0.00114 0.00114 0.00074 0.00028 0.00143 0.00008 0.00122 0.00087 0.00201 -0.00026 -0.00028 -0.00026 -0.00027 0.00008 -0.00044 0.00049 -0.00002 0.00002 0.00000 -0.00019 -0.00021 -0.00054 -0.00027 -0.00087 -0.00060 -0.00055 -0.00003 -0.00053 -0.00002 0.00037 -0.00002 0.00040 0.00001 -0.00012 0.00028 -0.00039 0.00001 3.45146 2.51864 6.71903 2.57905 2.84674 2.65668 2.49156 2.60119 1.92587 2.80469 2.80382 2.73966 2.70500 2.69534 2.69702 2.69836 2.87276 2.07559 2.08541 2.63903 2.06588 2.64872 2.06714 2.66473 2.06229 2.66280 2.06880 2.67264 2.06660 2.67252 2.07062 2.67273 2.07022 2.07065 1.30592 2.20717 2.00176 2.07188 2.10178 2.07082 2.08757 2.09097 2.10455 2.17705 2.04376 2.06057 2.14049 2.07903 2.06365 2.18444 2.02196 2.07460 1.86632 1.84697 1.91271 1.99121 1.91518 1.92823 2.10864 2.08003 2.09450 2.10934 2.12332 2.05034 2.13298 2.04377 2.10644 2.10216 2.08595 2.09502 2.11187 2.08597 2.08526 2.07981 2.07648 2.12689 2.06181 2.11353 2.10785 2.10719 2.08308 2.09283 2.09801 2.08758 2.09759 2.08312 2.10025 2.09980 -2.45478 0.61135 3.08385 -0.07209 0.02043 -3.13550 -1.86683 0.26225 2.34154 1.20558 -2.94854 -0.86924 0.65313 -2.56044 -3.00656 0.11384 0.08851 -3.03274 -0.76208 2.44559 2.39396 -0.68155 -0.52216 2.61344 2.60495 -0.54263 0.02913 -3.03848 3.10406 0.03644 3.07540 -0.07239 -0.00466 3.13073 -3.11869 0.03484 0.02884 -3.10081 3.13550 -0.02043 -0.01182 3.11543 -3.11825 0.02449 -0.04384 3.09890 -1.33504 1.78604 2.91245 -0.24966 0.73817 -2.42393 3.12453 -0.02237 -0.01081 3.12548 0.01753 -3.12784 -3.12525 0.01256 -0.02672 3.12893 3.10287 -0.02467 -0.00767 3.13023 -3.13494 0.00297 -3.13072 0.01464 0.01616 -3.12166 0.00677 -3.12802 3.13422 -0.00056 0.01036 -3.13803 -3.12752 0.00727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002114 0.000237 0.009948 0.002262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569951e-06 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 16 3 31 6 10 9 12 12 32 7 8 9 11 14 15 13 12 21 22 16 23 17 24 18 25 19 26 17 27 20 28 20 29 30 1.8259 1.3326 3.5534 1.3648 1.5068 1.4055 1.3184 1.3768 1.0191 1.484 1.4836 1.45 1.4314 1.4263 1.4273 1.428 1.52 1.0984 1.1035 1.3965 1.0932 1.4015 1.0939 1.4101 1.0914 1.4091 1.0947 1.4144 1.0936 1.4142 1.0957 1.4143 1.0955 1.0957 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-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 = -0.0001|-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 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 3 2 2 6 9 12 3 3 7 6 6 9 6 6 14 4 4 7 3 3 3 12 12 21 7 7 16 4 4 5 9 9 17 8 8 18 8 8 19 1 1 11 13 13 16 14 14 20 15 15 20 18 18 19 2 3 3 3 4 5 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 31 6 10 10 12 32 7 8 8 9 11 11 14 15 15 7 13 13 12 21 22 21 22 22 16 23 23 5 10 10 17 24 24 18 25 25 19 26 26 11 17 17 16 27 27 20 28 28 20 29 29 19 30 30 74.8552 126.4823 114.7118 118.6705 120.4062 118.6289 119.6301 119.7382 120.6267 124.7352 117.1055 118.0599 122.6042 119.1623 118.232 125.157 115.8634 118.8564 106.9031 105.8204 109.5576 114.1088 109.7731 110.4775 120.8271 119.1663 120.0057 120.839 121.6994 117.4498 122.21 117.0975 120.6924 120.4521 119.5106 120.0339 121.0015 119.5171 119.4761 119.1759 118.9786 121.8448 118.1481 121.0903 120.7614 120.7301 119.3532 119.9118 120.2077 119.6104 120.1815 119.3546 120.3345 120.3096 -DE/DX = -0.0021|-DE/DX = 0.0008|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 2 2 10 10 2 2 2 6 6 6 12 12 9 9 32 32 3 3 8 8 3 3 7 7 6 6 11 11 6 6 9 9 6 6 15 15 6 6 14 14 4 4 7 7 3 3 21 21 22 22 7 7 23 23 9 9 24 24 8 8 25 25 8 8 26 26 1 1 11 11 14 14 28 28 15 15 29 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 6 6 6 6 10 10 10 10 10 10 9 9 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 6 10 7 8 7 8 12 21 22 12 21 22 7 13 5 10 4 10 9 11 9 11 14 15 14 15 4 13 4 13 16 23 16 23 18 25 18 25 19 26 19 26 17 24 17 24 4 5 4 5 4 5 1 17 1 17 16 27 16 27 20 28 20 28 20 29 20 29 13 27 13 27 19 30 19 30 18 30 18 -140.6527 35.0314 176.6416 -4.1708 1.1105 -179.7019 -106.932 15.062 134.1752 69.1135 -168.8926 -49.7793 37.3921 -146.7082 -172.194 6.5235 5.1118 -173.6586 -43.6691 140.0367 137.1507 -39.1436 -29.8014 149.7628 149.378 -31.0579 1.7214 -174.0657 177.9833 2.1961 176.1975 -4.1578 -0.3518 179.2929 -178.7417 1.9303 1.6903 -177.6377 179.6866 -1.1534 -0.7301 178.4299 -178.7504 1.3383 -2.5775 177.5112 -76.5084 102.2507 166.8665 -14.3744 42.2445 -138.9964 179.0371 -1.2658 -0.6047 179.0925 1.0 -179.1869 -179.0918 0.7212 -1.5325 179.2745 177.7919 -1.4011 -0.4085 179.3649 -179.5689 0.2045 -179.3457 0.8405 0.9565 -178.8572 0.3662 -179.2212 179.5548 -0.0326 0.6005 -179.812 -179.1716 -DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6329999999998 AuxInfo=1/0/N:20,18,19,14,15,17,13,11,10,8,16,7,9,12,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:32ClONN2N2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s3;s6;s6;s4s7;s3;s7;s4s5s10;s9;s8;s8;s1s11;s13s16;s14;s15;s18s19;s10;s10;s11;s13;s14;s15;s17;s18;s19;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.532169 0.000000 6.475895 1.395392 0.000000 5.840661 4.429100 3.090065 0.000000 7.516693 4.098208 3.196141 2.305290 0.000000 5.146074 2.423046 1.394722 3.132278 3.808522 0.000000 4.062225 3.723000 2.484332 2.570582 3.909538 1.363680 0.000000 5.261342 2.695050 2.408326 4.605451 5.068081 1.491370 2.453716 0.000000 4.590966 4.449744 3.058027 1.298162 3.300049 2.538437 1.532557 3.894269 0.000000 7.143811 2.346939 1.442592 2.428795 2.434455 2.544504 3.122800 3.806125 2.957361 0.000000 2.671936 4.894288 3.817040 3.769921 5.200551 2.485379 1.471765 2.863662 2.537623 4.589609 0.000000 6.746367 3.518659 2.368978 1.358205 1.290894 2.931843 2.970235 4.344220 2.301451 1.489473 4.366385 0.000000 3.967892 5.866500 4.492189 2.354497 4.538964 3.810345 2.559769 4.989099 1.499004 4.345687 2.833886 3.634209 0.000000 5.507795 3.256493 3.235394 5.505404 6.215989 2.486827 3.296584 1.386974 4.703618 4.563035 3.463886 5.341855 5.611747 0.000000 5.659066 3.326571 3.245232 5.330234 5.368675 2.485487 3.295837 1.387029 4.697253 4.620610 3.484567 4.947500 5.801993 2.415946 0.000000 1.726301 6.108077 4.935125 4.136463 5.889489 3.696795 2.465434 4.185438 2.870837 5.469985 1.339614 5.050947 2.419628 4.636175 4.791387 0.000000 2.714715 6.511918 5.202586 3.573854 5.626574 4.218659 2.874814 5.083500 2.474732 5.356530 2.419054 4.755097 1.336083 5.571537 5.821641 1.435938 0.000000 6.116117 4.221843 4.471532 6.848219 7.416986 3.767147 4.548739 2.402176 6.017745 5.851069 4.452892 6.638369 6.865237 1.394804 2.789632 5.571282 6.671570 0.000000 6.252691 4.276111 4.478641 6.708202 6.722802 3.766252 4.548192 2.402198 6.012765 5.896064 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22405 0.97433 1.00986 1.08646 0.92383 1.80217 1.78484 1.80203 0.22706 0.22822 0.22764 0.91964 0.70172 0.91153 0.92773 0.56574 0.95685 1.13247 0.85920 0.96467 0.93793 1.10456 1.16002 1.14203 0.33249 0.36165 0.34892 1.15919 0.83099 0.82990 0.69552 0.87103 0.94858 1.21882 0.06837 0.10307 0.40133 1.15956 0.83042 0.87572 0.70424 1.11075 0.94935 0.93975 0.24717 -0.09658 0.27027 1.15980 0.83037 0.89125 0.77096 0.94555 1.05302 0.92574 0.22847 0.30656 0.16440 1.17433 0.81375 0.76267 0.34562 0.96092 0.83320 0.79382 -0.08123 -0.02519 0.18105 1.17424 0.81390 0.73719 0.46845 0.87620 0.89887 0.86028 -0.15703 -0.11758 0.24657 1.17426 0.81379 0.75185 0.41931 0.88631 0.81638 0.93836 -0.12293 0.20046 -0.16868 1.17446 0.81383 0.76374 0.44372 0.89399 0.89816 0.75289 0.21044 -0.00224 0.18334 1.17419 0.81411 0.73950 0.64198 0.80929 0.93896 0.94980 0.05965 0.21034 0.17355 1.17431 0.81386 0.74892 0.53052 0.95008 0.89444 0.79664 0.13894 -0.00152 0.21075 1.17438 0.81394 0.78151 0.29677 0.81983 0.87364 0.88427 0.18621 0.20241 0.06540 1.17439 0.81397 0.75532 0.53366 0.92563 0.91688 0.77439 0.18643 -0.02477 0.22567 1.17435 0.81394 0.75413 0.53015 0.91875 0.77873 0.93894 0.06367 0.20005 0.19279 1.17433 0.81395 0.75144 0.53140 0.92192 0.78693 0.93277 0.07997 0.25184 0.16056 1.17428 0.81393 0.74191 0.64913 0.94405 0.81639 0.86526 0.02883 -0.05868 0.24352 1.17436 0.81397 0.75649 0.50394 0.89804 0.96616 0.77251 0.01139 0.08238 0.20940 1.17438 0.81410 0.75662 0.51223 0.91597 0.77236 0.93648 0.04082 0.22635 0.07723 1.17438 0.81411 0.75618 0.51011 0.91328 0.77101 0.94079 0.02328 0.20569 0.11725 1.17439 0.81412 0.75637 0.52434 0.93532 0.77264 0.91585 0.15005 0.22218 -0.02481 0.50798 0.22163 0.51563 0.21947 0.51430 0.21540 0.51557 0.22152 0.51836 0.22605 0.51886 0.21449 0.51713 0.22886 0.51963 0.24170 0.51978 0.24075 0.51963 0.24106 0.49193 0.13161 0.50975 0.25320 -3.3404 0.4990 0.6956 3.4484 -114.1697 -131.7272 -118.5085 -4.9800 5.9545 0.3340 7.2988 -10.2588 2.9600 -4.9800 5.9545 0.3340 -65.1182 107.5746 8.1366 -20.2947 -14.2940 0.7202 -19.3728 25.3386 21.8916 16.2114 -3577.0731 -3630.4027 -489.6869 54.0890 22.4393 -52.9519 24.8548 -2.4390 -22.1009 -1255.3178 -670.1661 -716.6528 -45.1411 80.4940 37.8147 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 0 273.6329999999998 AuxInfo=1/0/N:20,18,19,14,15,17,13,11,10,8,16,7,9,12,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:32ClO1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s3;s6;s6;s4s7;s3;s7;s4s5s10;s9;s8;s8;s1s11;s13s16;s14;s15;s18s19;s10;s10;s11;s13;s14;s15;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.567151 0.000000 6.398006 1.332609 0.000000 6.056297 4.192202 3.099857 0.000000 8.233058 3.755714 3.322827 2.344054 0.000000 5.262522 2.408622 1.364841 3.105894 4.122908 0.000000 4.134323 3.732129 2.463305 2.534764 4.316630 1.484023 0.000000 5.510807 2.902472 2.464295 4.401224 5.316482 1.483614 2.578125 0.000000 4.656019 4.399756 3.113247 1.405539 3.631727 2.599405 1.449982 3.831550 0.000000 6.667036 2.392761 1.506831 2.480786 2.476923 2.471177 2.821771 3.845382 2.833177 0.000000 2.787546 4.821786 3.640043 3.797065 5.728157 2.487361 1.431402 3.015628 2.470621 4.081388 0.000000 6.887980 3.299289 2.431599 1.318367 1.376787 3.014274 3.001870 4.362372 2.364181 1.519964 4.390757 0.000000 4.097433 5.810574 4.505045 2.401187 4.713550 3.872230 2.477917 4.956384 1.427967 4.108925 2.812904 3.557148 0.000000 6.543613 2.835387 2.992803 5.561437 6.063967 2.552615 3.842434 1.426294 5.112975 4.478114 4.199081 5.260154 6.292774 0.000000 5.156152 4.219059 3.696954 4.848201 6.089832 2.510363 3.012019 1.427279 4.138542 4.940465 3.091894 5.138856 4.997833 2.448961 0.000000 1.825935 6.104020 4.852196 4.231026 6.420752 3.783531 2.459243 4.360629 2.830254 5.006044 1.396507 5.088077 2.415595 5.575860 4.198590 0.000000 2.799469 6.549895 5.232998 3.711922 6.020728 4.355632 2.876553 5.196701 2.477265 5.048506 2.456644 4.780328 1.401517 6.510841 5.052646 1.414402 0.000000 7.135116 4.114683 4.383115 6.796614 7.331914 3.837063 4.995095 2.461953 6.292496 5.877919 5.122471 6.579963 7.379794 1.410070 2.816657 6.422736 7.461794 0.000000 5.909557 5.161205 4.889883 6.226596 7.347189 3.812870 4.396603 2.468671 5.535091 6.236387 4.277498 6.480845 6.319913 2.828203 1.409075 5.287818 6.242944 2.441631 0.000000 6.864317 5.127905 5.174834 7.089309 7.904914 4.338903 5.230221 2.855835 6.479808 6.639860 5.166995 7.112826 7.402952 2.454878 2.447714 6.311820 7.358341 1.414245 1.414350 0.000000 7.656551 2.386861 2.092701 3.396550 2.627130 3.330360 3.884368 4.551921 3.912221 1.098380 5.094101 2.209211 5.148771 4.907542 5.767373 6.046124 6.099827 6.293175 6.981521 7.214222 0.000000 5.985566 3.197241 2.145126 2.701766 3.297970 2.704323 2.618757 4.130743 2.640996 1.103519 3.632924 2.159374 3.688930 4.832998 5.168463 4.407927 4.462727 6.228507 6.494752 6.952747 1.808939 0.000000 2.906438 4.857426 3.860711 4.703877 6.430728 2.666903 2.183889 2.723692 3.463240 4.579678 1.093248 5.122849 3.906053 3.669030 2.804273 2.161576 3.442090 4.430126 3.764286 4.481999 5.492969 4.173852 0.000000 4.973013 6.470628 5.208136 2.556119 4.703126 4.747514 3.453714 5.887158 2.158410 4.594063 3.906345 3.764772 1.093893 7.223755 5.919663 3.418750 2.173923 8.332971 7.237818 8.350352 5.553252 4.240705 4.999511 0.000000 7.103705 2.253386 2.730681 5.671764 5.855400 2.779783 4.167211 2.181484 5.361836 4.131674 4.670962 5.135559 6.622978 1.091354 3.440130 6.065772 6.941443 2.172513 3.919180 3.441350 4.339639 4.522577 4.201051 7.515391 0.000000 4.640168 4.738067 3.979838 4.359641 5.908209 2.711443 2.690987 2.185220 3.568369 4.981381 2.726967 4.915895 4.227606 3.443342 1.094732 3.580690 4.264164 3.911317 2.168408 3.435717 5.928743 5.137477 2.766639 5.101359 4.349132 0.000000 2.933102 7.634335 6.313077 4.579015 6.883114 5.448321 3.970119 6.248802 3.469628 6.045869 3.444839 5.702822 2.177896 7.562282 6.004995 2.186054 1.093624 8.462846 7.119169 8.280247 7.073786 5.411367 4.340011 2.524637 8.013420 5.159709 0.000000 8.041796 4.564768 5.061371 7.698297 8.029027 4.718226 5.949226 3.449847 7.252040 6.536976 6.083302 7.355288 8.378032 2.168789 3.912370 7.397514 8.466413 1.095723 3.436119 2.178575 6.804299 6.908979 5.337291 9.331283 2.493550 5.007026 9.472570 0.000000 6.019736 6.170164 5.825859 6.781233 8.048219 4.680222 5.036072 3.456309 6.050003 7.099777 4.781513 7.192040 6.656244 3.923603 2.170503 5.573443 6.475110 3.437691 1.095513 2.181390 7.905760 7.329294 4.333887 7.527666 5.014437 2.489044 7.241818 4.346257 0.000000 7.608732 6.121451 6.248889 8.151439 8.941297 5.434602 6.295744 3.951569 7.536835 7.723693 6.147408 8.187344 8.411294 3.447056 3.441528 7.223078 8.300916 2.183120 2.182948 1.095737 8.269495 8.041658 5.411635 9.355783 4.345167 4.340646 9.178142 2.514048 2.518106 0.000000 8.941142 3.553404 3.453728 3.264938 1.016617 4.502076 4.939901 5.621055 4.450400 2.649345 6.351832 2.093472 5.605077 6.148784 6.546283 7.157606 6.866120 7.414137 7.739405 8.132008 2.374159 3.572188 6.948000 5.651207 5.780414 6.515043 7.760880 7.993688 8.519258 9.148942 0.000000 8.597143 4.585598 4.139014 2.553559 1.019114 4.754695 4.813786 5.870130 3.944756 3.406009 6.200426 2.068498 4.855868 6.712634 6.456217 6.771535 6.222303 7.909285 7.685944 8.348402 3.644314 4.155831 6.974198 4.667856 6.615711 6.152271 7.004301 8.654429 8.282423 9.356686 1.759603 0.000000 0.3267927 0.2944727 0.1719665 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9809 LenP2D= 32022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1276.67265473409 -1276.50700572957 0.165649004513 -1276.83351174946 -0.326506019884 -1276.99053304377 -0.157021294311 -1277.02332008652 -0.032787042748 -1277.03791585263 -0.014595766117 -1277.03927247474 -0.001356622105 -1277.03983527071 -0.000562795974 -1277.03987689943 -0.000041628718 -1277.03987910816 -0.000002208733 -1277.04001059402 -0.000131485855 -1277.04001041285 0.000000181164 -1277.04001079683 -0.000000383978 -1277.04001106398 -0.000000267150 -1277.04001116052 -0.000000096542 -1277.04001116525 -0.000000004729 -1277.04001116559 -0.000000000332 -1277.04001116561 -0.000000000025 -1277.04001116566 -0.000000000049 -1277.04001117 19 1.273191562528e+03 -6.182977803642e+03 2.039233055997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 4160749568 MDV= 3795296329 LenX= 3795296329 LenY= 3795242064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31423331e+00 1.96335973e-01 2.73653151e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010938549 -0.042933508 -0.007280350 -0.024173188 0.002734455 0.012982370 0.020241020 -0.030030374 -0.001475261 0.017314848 0.002134218 0.007680372 -0.008377317 0.033050681 -0.015347972 -0.037772393 0.033684194 0.004477457 0.064057671 -0.019759905 -0.003953372 0.020504044 0.009229499 0.002988069 -0.005999361 -0.063472866 0.014384268 0.007752026 0.008962194 0.012562268 -0.026010024 0.035900952 -0.000671900 0.011712636 0.003919451 -0.005435472 -0.008365235 0.045202162 -0.001537652 -0.005145930 -0.004545404 0.015640817 -0.003265440 0.002391803 -0.016072728 0.028180367 0.014111444 0.009396614 -0.003464874 -0.035729507 -0.001134833 -0.005786009 -0.003650369 0.009803936 -0.006413828 0.000204840 -0.010824501 -0.012581445 -0.003223089 -0.001646578 -0.007092088 0.001171001 -0.000919110 0.003241661 -0.000504781 0.006576923 -0.007383767 0.002130435 -0.000031493 0.005025583 0.005450523 0.000253070 0.004496889 0.000681470 0.003834831 0.005280098 0.001347712 -0.003856048 0.003218868 -0.007084044 0.000474789 -0.003104535 -0.001855349 0.005151558 -0.002699533 0.000017307 -0.005822039 -0.006307330 -0.001763395 -0.000642958 -0.013704298 0.015078442 -0.018549976 0.007559434 -0.002850194 -0.011005100 0.064057671 0.016811462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1277.13983465835 -1277.13988693222 -0.000052273870 -1277.13987679958 0.000010132641 -1277.13988752234 -0.000010722764 -1277.14011018808 -0.000222665743 -1277.14010981310 0.000000374981 -1277.14010986896 -0.000000055853 -1277.14011039954 -0.000000530587 -1277.14011080094 -0.000000401400 -1277.14011080403 -0.000000003088 -1277.14011080455 -0.000000000517 -1277.14011080457 -0.000000000018 -1277.14011080461 -0.000000000048 -1277.14011080 13 1.271876248769e+03 -6.136724230552e+03 2.017248840120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 4160749568 MDV= 3795296329 LenX= 3795296329 LenY= 3795242064 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701537 -18.750868 -14.127410 -14.040464 -13.999322 -10.005641 -9.966673 -9.965518 -9.963438 -9.957753 -9.940531 -9.926472 -9.924288 -9.923573 -9.916742 -9.909608 -9.909484 -9.907903 -9.906351 -9.904281 -9.180550 -7.006300 -6.992570 -6.992273 -1.003524 -0.904288 -0.840706 -0.807975 -0.802240 -0.777093 -0.757477 -0.723157 -0.694190 -0.678678 -0.675333 -0.660670 -0.604048 -0.570494 -0.562925 -0.552733 -0.537936 -0.523920 -0.499922 -0.489018 -0.469755 -0.462295 -0.448230 -0.436921 -0.428437 -0.416457 -0.405785 -0.401446 -0.393367 -0.386815 -0.377425 -0.374313 -0.361572 -0.356522 -0.348168 -0.341007 -0.330317 -0.325811 -0.309291 -0.303242 -0.300765 -0.268221 -0.258055 -0.252494 -0.240203 -0.228157 -0.226393 -0.203647 -0.194511 -0.181688 -0.091901 -0.064745 -0.057830 -0.036837 -0.018757 -0.015966 0.001575 0.042240 0.067356 0.080979 0.090415 0.096531 0.106545 0.110736 0.114590 0.120786 0.130846 0.136311 0.141218 0.145062 0.150346 0.150744 0.154800 0.161816 0.173308 0.185404 0.197233 0.207749 0.214228 0.215414 0.235943 0.241425 0.249267 0.258068 0.262278 0.268395 0.273002 0.280368 0.289774 0.294217 0.303456 0.311877 0.321439 0.324530 0.334604 0.339292 0.343969 0.350688 0.352191 0.364894 0.366668 0.370139 0.370344 0.381402 0.387406 0.388134 0.391265 0.396582 0.402089 0.408096 0.409369 0.415631 0.426778 0.434510 0.438730 0.451012 0.455269 0.458997 0.484159 0.492077 0.499888 0.504971 0.515481 0.528007 0.537416 0.547300 0.548708 0.569567 0.582737 0.588977 0.600891 0.615858 0.622836 0.626546 0.632981 0.645972 0.655631 0.674727 0.678215 0.692370 0.706774 0.718757 0.726716 0.728803 0.752125 0.777996 0.785628 0.795515 0.826477 0.854314 0.872924 0.882771 0.896436 0.906114 0.924776 0.930762 0.947405 0.951843 0.961454 0.970223 0.987654 1.004043 1.021430 1.047189 1.062132 1.076018 1.112343 1.113769 1.125589 1.127850 1.154057 1.178100 1.208769 1.214201 1.263644 1.272240 1.331357 1.343556 1.363523 1.438608 1.476585 1.485266 1.522808 1.702026 5.877763 5.910332 5.913335 8.817539 22.260532 22.413059 22.454886 22.522814 22.554627 22.563146 22.571771 22.595454 22.631147 22.672776 22.684856 22.685365 22.705013 22.768991 22.775486 31.431344 31.456959 31.556404 41.544809 217.720728 137.016892 29.118943 22.046264 22.046031 22.045347 15.957083 15.956070 15.954685 15.954034 15.955158 15.954236 15.954449 15.954656 15.953178 15.954059 15.955983 15.954115 15.955731 15.955555 15.954291 21.398109 20.479111 20.497540 20.497532 2.331371 1.898641 1.858913 1.997748 2.108740 1.626733 2.220376 1.696845 1.697620 1.774209 1.652747 1.888765 1.842072 1.570602 1.593273 1.461018 1.527251 1.447523 1.433593 1.506323 1.369614 1.414248 1.456908 1.439445 1.376826 1.930307 1.386612 1.416993 1.322759 1.765190 1.349030 1.206922 1.289642 1.597293 1.345115 1.799547 1.438973 1.110569 1.506355 1.530008 1.459120 2.373763 1.369323 1.848011 1.198022 1.213815 1.818010 2.183728 1.866867 1.951690 1.962939 1.763653 1.423989 1.444620 1.807977 2.568373 1.833872 1.368447 1.891089 1.522076 1.546055 1.690024 1.547286 1.577274 1.469537 1.674947 1.164441 1.195894 1.273430 1.290739 1.898890 1.430811 1.318447 1.629809 1.501049 1.287704 1.498444 1.693915 1.319427 1.195590 1.447908 1.204226 1.508240 1.691126 1.480971 1.529070 1.415292 1.701796 1.597047 1.467206 1.704102 1.580969 1.864138 1.726119 1.857174 1.479753 1.453342 1.917765 2.073337 1.900673 1.798812 1.794102 1.688675 1.723741 1.772785 2.201164 1.816892 1.759174 1.856376 1.764725 1.843855 2.123646 2.302645 2.075570 2.077776 2.183151 1.931446 1.828948 2.265372 2.215673 2.396948 2.657609 2.564674 2.336760 2.322756 2.144360 1.975811 2.149221 2.318019 2.050008 2.665061 2.467971 2.486263 2.790919 2.986151 2.115919 2.114385 2.197894 2.514211 2.852526 2.541273 2.512584 2.504240 2.656569 2.567900 2.777322 2.355061 2.644613 2.650818 2.556865 2.429796 2.728460 2.730178 2.892655 2.875115 2.862793 2.736838 2.999281 2.937043 2.840772 2.922069 2.987736 2.938458 2.886126 3.060943 2.797276 2.891951 2.968667 2.690572 3.021453 2.810092 2.779951 2.699929 3.155644 2.859412 2.777444 2.807076 3.073309 3.288568 3.245044 3.350921 4.033381 3.394864 5.122401 16.519205 16.524277 16.570841 34.865386 57.411264 57.405315 57.410323 57.412425 57.407024 57.406101 57.390174 57.403217 57.404512 57.403366 57.398347 57.399496 57.387903 57.381851 57.380468 80.070893 80.068855 80.069093 105.844981 561.931242 1.271876248769D+03 PT12716.800S 2017-04-28T14:34:55.000+02:00 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 Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.017511 -0.343945 -0.126812 0.009354 -0.276124 0.241072 0.198904 0.290886 -0.132332 -0.511363 -0.256933 -0.098361 -0.281581 -0.365492 -0.405137 -0.218636 -0.188650 -0.226543 -0.226087 -0.240454 0.270391 0.264907 0.270293 0.262912 0.255598 0.266656 0.254013 0.238679 0.239479 0.239311 0.376459 0.237046 0.00000 -10.00564 -9.96667 -9.96552 -9.96344 -9.95775 -9.94053 -9.92647 -9.92429 -9.92357 -9.91674 -9.90961 -9.90948 -9.90790 -9.90635 -9.90428 -9.18055 -7.00630 -6.99257 -6.99227 -1.00352 -0.90429 -0.84071 -0.80797 -0.80224 -0.77709 -0.75748 -0.72316 -0.69419 -0.67868 -0.67533 -0.66067 -0.60405 -0.57049 -0.56293 -0.55273 -0.53794 -0.52392 -0.49992 -0.48902 -0.46976 -0.46230 -0.44823 -0.43692 -0.42844 -0.41646 -0.40579 -0.40145 -0.39337 -0.38681 -0.37743 -0.37431 -0.36157 -0.35652 -0.34817 -0.34101 -0.33032 -0.32581 -0.30929 -0.30324 -0.30077 -0.26822 -0.25805 -0.25249 -0.24020 -0.22816 -0.22639 -0.20365 -0.19451 -0.18169 -0.09190 -0.06474 -0.05783 -0.03684 -0.01876 -0.01597 0.00157 0.04224 0.06736 0.08098 0.09041 0.09653 0.10655 0.11074 0.11459 0.12079 0.13085 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97459 1.01032 1.08757 0.92822 1.80244 1.78362 1.80150 0.22743 0.22882 0.22789 0.91830 0.67953 0.90227 0.95998 0.60288 0.95906 1.13273 0.85894 0.97875 0.96010 1.12375 1.01677 1.14925 0.34822 0.32746 0.44050 1.15947 0.83069 0.86015 0.69625 0.95208 0.98270 1.04161 0.09166 0.07866 0.33253 1.15958 0.83051 0.86893 0.72310 0.99590 0.91328 1.06524 0.28512 -0.09900 0.29898 1.15908 0.83132 0.82331 0.73451 1.15552 0.96258 1.02985 0.47195 0.16630 0.26140 1.17428 0.81390 0.75265 0.36591 0.92431 0.82263 0.83801 -0.05767 -0.02631 0.17133 1.17431 0.81385 0.74279 0.47476 0.88425 0.90206 0.82358 -0.07520 -0.09328 0.16126 1.17434 0.81387 0.75017 0.46488 0.88899 0.85053 0.86598 -0.12185 0.10273 -0.07094 1.17438 0.81387 0.75943 0.41436 0.90342 0.86911 0.80104 0.08373 -0.02006 0.13912 1.17429 0.81407 0.73963 0.68240 0.77565 0.97746 0.90658 0.06399 0.30685 0.12097 1.17436 0.81391 0.74983 0.56011 0.92362 0.89886 0.79937 0.16926 0.01621 0.22848 1.17445 0.81416 0.77472 0.29364 0.79002 0.85969 0.87931 0.15849 -0.03850 0.18772 1.17438 0.81401 0.75295 0.55660 0.90688 0.90744 0.79939 0.19901 0.00122 0.22642 1.17440 0.81398 0.75486 0.56124 0.90822 0.83662 0.85978 0.02815 0.19538 0.23685 1.17439 0.81395 0.75321 0.56626 0.93992 0.81705 0.85035 0.10943 0.18754 0.15205 1.17447 0.81398 0.74440 0.67331 0.92938 0.76376 0.84877 0.02206 -0.03813 0.20346 1.17438 0.81408 0.75323 0.53893 0.88957 0.93492 0.79172 0.06044 0.09584 0.17760 1.17441 0.81412 0.75410 0.53369 0.93031 0.82029 0.85632 0.10117 0.15159 0.10921 1.17440 0.81414 0.75441 0.52331 0.91248 0.82838 0.86821 -0.03201 0.21207 0.17947 1.17443 0.81414 0.75650 0.53896 0.93546 0.81268 0.84932 0.12363 0.15431 0.08043 0.50889 0.22514 0.50637 0.21003 0.51022 0.19693 0.51195 0.22664 0.51066 0.20976 0.51523 0.22620 0.51142 0.23017 0.51592 0.25615 0.51586 0.25458 0.51577 0.25373 0.49123 0.17531 0.48675 0.18093 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 Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.062274 -0.336459 -0.025808 -0.041659 -0.595825 0.220956 0.191612 0.281292 0.061597 -0.561893 -0.334008 0.106313 -0.338291 -0.369467 -0.364155 -0.135456 -0.230718 -0.245210 -0.234855 -0.239853 0.265977 0.283598 0.292853 0.261411 0.279589 0.258566 0.258403 0.227930 0.229568 0.230497 0.333454 0.332315 0.00000 7.39640687e-01 1.05798460e+00 -6.19632644e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8800 2.6891 -0.1575 3.2849 -111.1135 -118.3430 -120.3922 13.9263 1.1180 3.0114 5.5027 -1.7268 -3.7759 13.9263 1.1180 3.0114 -28.7862 203.8643 -24.9026 62.1594 21.1186 -16.6510 6.0157 39.2792 -34.6578 -2.8747 -3586.0885 -3508.2041 -558.7109 53.6974 -23.7311 332.7172 -90.1901 32.2593 -45.7312 -1200.8856 -732.1127 -682.4476 42.1244 -16.3037 71.8698 0 -1277.1401108 6.506E-9 1.508E-4 4.0911536,-1.2838315,-2.8073222,10.3538379,0.8312154,2.2388718 C01 [X(C15H12Cl1N3O1)] 0.7396407 1.0579846 -0.0619633 @ -0.000040760 -0.000183030 0.000048936 0.000142844 0.000049073 0.000048798 0.000482858 0.000050936 0.000072336 0.000114374 0.000209039 -0.000152976 -0.000115163 -0.000163486 0.000238669 -0.000333663 0.000158083 -0.000047711 0.000252151 -0.000080602 0.000004004 0.000015900 -0.000021736 -0.000117456 -0.000194992 -0.000528619 0.000153089 -0.000502060 -0.000127974 0.000008094 -0.000097897 0.000013684 -0.000029277 0.000012324 0.000711096 -0.000087246 -0.000003920 0.000179579 -0.000009955 -0.000091899 -0.000029059 0.000108278 0.000074562 0.000012605 0.000089589 0.000127991 0.000232552 -0.000097861 -0.000050545 -0.000180261 0.000063941 -0.000001598 -0.000041840 -0.000036760 0.000001097 0.000004780 -0.000005370 -0.000020431 0.000021342 -0.000006814 0.000037682 0.000016420 0.000005583 0.000078357 0.000028670 -0.000019424 -0.000007842 -0.000009278 -0.000026051 -0.000005998 -0.000010408 0.000008023 -0.000020882 -0.000030681 -0.000043211 0.000036078 -0.000036263 0.000007586 -0.000012972 0.000000774 0.000004769 0.000001029 0.000002451 0.000002001 0.000005337 0.000001286 -0.000004599 0.000000868 -0.000007509 -0.000000480 0.000099661 -0.000287427 -0.000205365 0.000017508 0.000045804 0.000026860 273.6329999999998 AuxInfo=1/0/N:20,18,19,14,15,17,13,11,10,8,16,7,9,12,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:32ClO1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s3;s6;s6;s4s7;s3;s7;s4s5s10;s9;s8;s8;s1s11;s13s16;s14;s15;s18s19;s10;s10;s11;s13;s14;s15;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000024397 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:20,18,19,14,15,17,13,11,10,8,16,7,9,12,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:32ClO1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s3;s6;s6;s4s7;s3;s7;s4s5s10;s9;s8;s8;s1s11;s13s16;s14;s15;s18s19;s10;s10;s11;s13;s14;s15;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11647.inp" -scrdir="/scratch/" chk=000024397-Freq.chk nprocshared=8 mem=31GB #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 000024397 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000960 0.000177 0.025941 0.007269 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.664277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.4589753354 232 540 232 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 273.6329999999998 AuxInfo=1/0/N:20,18,19,14,15,17,13,11,10,8,16,7,9,12,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:32ClO1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s3;s6;s6;s4s7;s3;s7;s4s5s10;s9;s8;s8;s1s11;s13s16;s14;s15;s18s19;s10;s10;s11;s13;s14;s15;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.567152 0.000000 6.398007 1.332609 0.000000 6.056297 4.192203 3.099857 0.000000 8.233059 3.755714 3.322826 2.344055 0.000000 5.262523 2.408621 1.364841 3.105894 4.122908 0.000000 4.134323 3.732129 2.463306 2.534765 4.316631 1.484023 0.000000 5.510807 2.902472 2.464295 4.401224 5.316481 1.483614 2.578125 0.000000 4.656020 4.399757 3.113247 1.405538 3.631727 2.599405 1.449982 3.831550 0.000000 6.667036 2.392761 1.506830 2.480786 2.476923 2.471176 2.821771 3.845381 2.833176 0.000000 2.787546 4.821786 3.640044 3.797065 5.728157 2.487362 1.431401 3.015628 2.470622 4.081387 0.000000 6.887981 3.299289 2.431598 1.318368 1.376787 3.014274 3.001870 4.362372 2.364182 1.519964 4.390757 0.000000 4.097434 5.810574 4.505044 2.401186 4.713550 3.872230 2.477917 4.956384 1.427967 4.108925 2.812904 3.557148 0.000000 6.543613 2.835387 2.992804 5.561437 6.063967 2.552615 3.842434 1.426294 5.112975 4.478114 4.199081 5.260154 6.292774 0.000000 5.156153 4.219059 3.696954 4.848201 6.089832 2.510363 3.012018 1.427279 4.138542 4.940464 3.091894 5.138856 4.997833 2.448961 0.000000 1.825935 6.104020 4.852196 4.231026 6.420752 3.783532 2.459243 4.360630 2.830254 5.006044 1.396508 5.088077 2.415596 5.575860 4.198591 0.000000 2.799469 6.549896 5.232999 3.711922 6.020729 4.355633 2.876553 5.196701 2.477265 5.048506 2.456644 4.780329 1.401518 6.510841 5.052646 1.414402 0.000000 7.135117 4.114683 4.383116 6.796614 7.331914 3.837064 4.995095 2.461953 6.292497 5.877919 5.122471 6.579964 7.379794 1.410071 2.816657 6.422736 7.461794 0.000000 5.909558 5.161205 4.889883 6.226596 7.347189 3.812870 4.396602 2.468672 5.535092 6.236387 4.277498 6.480845 6.319913 2.828202 1.409075 5.287819 6.242944 2.441630 0.000000 6.864318 5.127905 5.174835 7.089310 7.904914 4.338903 5.230221 2.855835 6.479809 6.639860 5.166995 7.112826 7.402952 2.454878 2.447714 6.311820 7.358342 1.414245 1.414350 0.000000 7.656552 2.386861 2.092701 3.396551 2.627130 3.330361 3.884369 4.551921 3.912221 1.098381 5.094102 2.209211 5.148772 4.907542 5.767373 6.046125 6.099828 6.293176 6.981521 7.214222 0.000000 5.985567 3.197241 2.145126 2.701767 3.297970 2.704323 2.618758 4.130743 2.640997 1.103519 3.632925 2.159374 3.688931 4.832998 5.168463 4.407928 4.462728 6.228507 6.494752 6.952747 1.808940 0.000000 2.906439 4.857426 3.860711 4.703877 6.430728 2.666903 2.183889 2.723692 3.463240 4.579677 1.093247 5.122849 3.906053 3.669030 2.804273 2.161577 3.442090 4.430127 3.764286 4.482000 5.492969 4.173852 0.000000 4.973013 6.470627 5.208136 2.556118 4.703126 4.747514 3.453714 5.887158 2.158409 4.594062 3.906345 3.764772 1.093893 7.223755 5.919663 3.418750 2.173923 8.332971 7.237818 8.350352 5.553253 4.240705 4.999510 0.000000 7.103705 2.253386 2.730682 5.671764 5.855399 2.779782 4.167211 2.181484 5.361836 4.131674 4.670962 5.135559 6.622977 1.091354 3.440130 6.065773 6.941444 2.172514 3.919180 3.441350 4.339639 4.522578 4.201050 7.515390 0.000000 4.640168 4.738067 3.979837 4.359641 5.908209 2.711443 2.690986 2.185220 3.568368 4.981380 2.726966 4.915894 4.227605 3.443342 1.094731 3.580690 4.264164 3.911317 2.168408 3.435718 5.928743 5.137477 2.766639 5.101358 4.349131 0.000000 2.933102 7.634336 6.313077 4.579015 6.883115 5.448322 3.970119 6.248802 3.469628 6.045869 3.444840 5.702822 2.177897 7.562282 6.004995 2.186054 1.093624 8.462847 7.119169 8.280248 7.073787 5.411368 4.340011 2.524638 8.013421 5.159709 0.000000 8.041796 4.564767 5.061371 7.698297 8.029027 4.718226 5.949226 3.449847 7.252040 6.536975 6.083301 7.355287 8.378031 2.168788 3.912371 7.397514 8.466412 1.095723 3.436119 2.178575 6.804298 6.908979 5.337291 9.331282 2.493549 5.007026 9.472570 0.000000 6.019736 6.170164 5.825859 6.781233 8.048219 4.680222 5.036072 3.456309 6.050003 7.099777 4.781512 7.192040 6.656244 3.923603 2.170503 5.573443 6.475110 3.437690 1.095512 2.181390 7.905761 7.329294 4.333887 7.527666 5.014437 2.489045 7.241819 4.346257 0.000000 7.608733 6.121451 6.248889 8.151439 8.941297 5.434602 6.295744 3.951570 7.536835 7.723692 6.147408 8.187345 8.411294 3.447056 3.441528 7.223079 8.300916 2.183120 2.182948 1.095737 8.269495 8.041658 5.411636 9.355783 4.345167 4.340647 9.178142 2.514049 2.518106 0.000000 8.941142 3.553404 3.453728 3.264939 1.016617 4.502076 4.939902 5.621055 4.450400 2.649345 6.351833 2.093472 5.605077 6.148784 6.546284 7.157606 6.866121 7.414137 7.739405 8.132008 2.374159 3.572189 6.948000 5.651207 5.780414 6.515043 7.760881 7.993687 8.519258 9.148943 0.000000 8.597144 4.585598 4.139014 2.553560 1.019114 4.754695 4.813786 5.870130 3.944756 3.406010 6.200426 2.068498 4.855868 6.712634 6.456217 6.771535 6.222303 7.909286 7.685943 8.348403 3.644314 4.155831 6.974198 4.667856 6.615712 6.152271 7.004302 8.654429 8.282423 9.356686 1.759604 0.000000 C15H12ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:20,18,19,14,15,17,13,11,10,8,16,7,9,12,6,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:32ClO1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s3;s6;s6;s4s7;s3;s7;s4s5s10;s9;s8;s8;s1s11;s13s16;s14;s15;s18s19;s10;s10;s11;s13;s14;s15;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3267927 0.2944726 0.1719665 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= 11026 NPrTT= 56400 LenC2= 9809 LenP2D= 32022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1276.79137957587 -1276.69261068707 0.098768888805 -1276.93529580294 -0.242685115873 -1276.74732763965 0.187968163295 -1277.09141755664 -0.344089916993 -1277.12982272709 -0.038405170451 -1277.13803545815 -0.008212731063 -1277.13983714449 -0.001801686332 -1277.13998348326 -0.000146338770 -1277.13999743997 -0.000013956716 -1277.13999916533 -0.000001725362 -1277.14011871745 -0.000119552120 -1277.14011891245 -0.000000194993 -1277.14011872013 0.000000192313 -1277.14011899765 -0.000000277519 -1277.14011911078 -0.000000113125 -1277.14011911338 -0.000000002603 -1277.14011911367 -0.000000000290 -1277.14011911371 -0.000000000038 -1277.14011911375 -0.000000000042 -1277.14011911 20 1.271876136754e+03 -6.136723683785e+03 2.017248452582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778172. IVT= 183714 IEndB= 183714 NGot= 4160749568 MDV= 3795295949 LenX= 3795295949 LenY= 3795241684 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604082. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.18D-14 1.01D-09 XBig12= 8.33D+02 1.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.18D-14 1.01D-09 XBig12= 6.24D+02 6.44D+00. 96 vectors produced by pass 2 Test12= 1.18D-14 1.01D-09 XBig12= 1.21D+00 1.55D-01. 96 vectors produced by pass 3 Test12= 1.18D-14 1.01D-09 XBig12= 1.34D-03 2.75D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.01D-09 XBig12= 2.80D-07 3.29D-05. 15 vectors produced by pass 5 Test12= 1.18D-14 1.01D-09 XBig12= 2.65D-11 5.20D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.01D-09 XBig12= 4.62D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.796 9.617 266.650 -22.292 -2.450 122.602 562.443 103.658 570.805 -110.732 -32.747 252.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.500S 2017-04-28T14:39:26.000+02:00 -100.70154 -18.75087 -14.12740 -14.04047 -13.99933 -10.00565 -9.96667 -9.96551 -9.96344 -9.95775 -9.94053 -9.92648 -9.92429 -9.92357 -9.91674 -9.90962 -9.90949 -9.90791 -9.90636 -9.90429 -9.18055 -7.00630 -6.99257 -6.99228 -1.00352 -0.90429 -0.84071 -0.80798 -0.80224 -0.77711 -0.75748 -0.72316 -0.69419 -0.67868 -0.67533 -0.66067 -0.60405 -0.57049 -0.56293 -0.55274 -0.53794 -0.52392 -0.49992 -0.48902 -0.46977 -0.46230 -0.44823 -0.43693 -0.42844 -0.41646 -0.40579 -0.40145 -0.39337 -0.38681 -0.37742 -0.37431 -0.36157 -0.35652 -0.34817 -0.34101 -0.33032 -0.32582 -0.30929 -0.30324 -0.30077 -0.26822 -0.25806 -0.25249 -0.24021 -0.22816 -0.22640 -0.20365 -0.19451 -0.18169 -0.09190 -0.06475 -0.05783 -0.03685 -0.01877 -0.01597 0.00158 0.04223 0.06736 0.08096 0.09040 0.09653 0.10653 0.11073 0.11456 0.12078 0.13085 0.13630 0.14120 0.14504 0.15034 0.15074 0.15479 0.16181 0.17331 0.18538 0.19721 0.20772 0.21423 0.21542 0.23593 0.24135 0.24923 0.25804 0.26224 0.26832 0.27299 0.28035 0.28977 0.29420 0.30347 0.31186 0.32144 0.32453 0.33459 0.33933 0.34395 0.35070 0.35218 0.36485 0.36666 0.37013 0.37035 0.38139 0.38737 0.38813 0.39126 0.39661 0.40211 0.40811 0.40933 0.41564 0.42675 0.43451 0.43871 0.45099 0.45526 0.45899 0.48415 0.49205 0.49987 0.50497 0.51548 0.52798 0.53740 0.54731 0.54873 0.56957 0.58276 0.58898 0.60090 0.61585 0.62285 0.62656 0.63299 0.64596 0.65565 0.67477 0.67822 0.69240 0.70677 0.71877 0.72672 0.72882 0.75213 0.77799 0.78572 0.79553 0.82649 0.85433 0.87294 0.88278 0.89644 0.90610 0.92477 0.93076 0.94738 0.95185 0.96146 0.97020 0.98761 1.00402 1.02143 1.04721 1.06216 1.07601 1.11231 1.11376 1.12558 1.12784 1.15402 1.17806 1.20877 1.21413 1.26361 1.27225 1.33135 1.34355 1.36350 1.43861 1.47657 1.48518 1.52281 1.70203 5.87777 5.91037 5.91335 8.81755 22.26053 22.41305 22.45488 22.52281 22.55462 22.56314 22.57177 22.59545 22.63114 22.67278 22.68485 22.68536 22.70501 22.76899 22.77548 31.43135 31.45696 31.55639 41.54481 217.72073 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 Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.062356 -0.336480 -0.025632 -0.041660 -0.595722 0.220849 0.191385 0.281474 0.061880 -0.561749 -0.334040 0.105948 -0.338269 -0.369668 -0.364244 -0.135203 -0.230807 -0.245252 -0.234901 -0.239818 0.265989 0.283531 0.292836 0.261421 0.279641 0.258617 0.258427 0.227958 0.229586 0.230486 0.333458 0.332314 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 Cl O N N N C C C C C C C C C C C C C C C -0.062356 -0.336480 -0.025632 -0.041660 0.070050 0.220849 0.191385 0.281474 0.061880 -0.012229 -0.041204 0.105948 -0.076848 -0.090028 -0.105627 -0.135203 0.027620 -0.017294 -0.005315 -0.009331 0.00000 1.23517508e-01 1.28338367e+00 8.64277242e-02 2.53796372e+02 9.61727345e+00 2.66649682e+02 -2.22920721e+01 -2.44968494e+00 1.22601867e+02 -7.6506 -0.0030 -0.0023 -0.0023 3.6907 11.4044 39.8613 55.1050 69.5963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8587 55.0900 69.5768 76.9529 101.0455 126.8213 162.6255 184.9526 230.1904 254.8869 287.1490 304.7367 314.1057 358.5862 365.0992 400.8583 407.0152 423.0893 426.6781 446.6268 488.3334 495.5738 514.3180 542.0104 560.6400 591.3506 615.1831 622.6546 637.0351 660.1064 685.0597 693.5425 728.8942 743.4727 771.8200 808.3812 828.0950 846.3695 887.9316 889.3717 899.9762 926.2135 959.4799 962.9201 977.4544 980.7159 988.3346 996.3568 1031.6248 1060.2827 1084.3726 1090.7612 1112.7249 1136.3925 1149.2544 1174.6466 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