Gaussian 09 GINC-KIMIK2024 CBGUSER 000254197 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.61619999999988 0 1 AuxInfo=1/0/N:8,5,15,17,11,9,10,12,13,16,4,6,14,7,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2/rA:32ClNN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2s3;s5;s6;s6;s7;s9;s10;s1s12s13;s11;s3;s15s16;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25841.inp" -scrdir="/scratch/" chk=000254197.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 000254197 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 14 4 5 7 7 16 6 18 19 8 20 21 9 10 11 22 23 24 12 25 13 26 15 27 14 28 14 29 17 30 17 31 32 1.7281 1.4846 1.4847 1.3903 1.387 1.3539 1.5121 1.1136 1.1213 1.5283 1.115 1.1146 1.4022 1.4043 1.4259 1.0964 1.0981 1.0956 1.3983 1.089 1.396 1.0943 1.3889 1.0839 1.3957 1.0891 1.3973 1.0896 1.4007 1.0909 1.4014 1.0974 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 7 2 2 2 6 6 18 2 2 2 8 8 20 4 4 9 2 2 3 5 5 5 22 22 23 6 6 12 6 6 13 7 7 15 9 9 14 10 10 14 1 1 12 11 11 17 3 3 17 15 15 16 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 16 6 18 19 18 19 19 8 20 21 20 21 21 9 10 10 3 11 11 22 23 24 23 24 24 12 25 25 13 26 26 15 27 27 14 28 28 14 29 29 12 13 13 17 30 30 17 31 31 16 32 32 116.5954 121.7025 121.6864 118.0812 111.0837 108.7488 109.9541 111.4077 109.6532 105.857 111.5612 109.6773 108.7081 110.3476 110.3876 105.9936 120.3432 119.6831 119.9733 116.7049 122.0786 121.2156 111.8558 111.6483 111.1198 106.6694 107.6632 107.642 120.301 120.3351 119.3633 120.3146 119.5417 120.1436 118.66 120.8742 120.4656 118.6292 120.7021 120.6686 118.6356 120.7078 120.6566 118.912 118.9419 122.146 120.412 119.7866 119.8013 123.5621 115.2126 121.2251 118.0676 121.0738 120.8586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 16 16 7 7 2 2 18 18 19 19 2 2 2 20 20 20 21 21 21 4 4 10 10 4 4 9 9 2 2 3 3 6 6 25 25 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 30 30 3 3 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 16 16 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 6 18 19 6 18 19 8 20 21 8 20 21 3 11 3 11 2 11 17 31 9 10 9 10 9 10 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 15 27 15 27 14 28 14 28 14 29 14 29 17 30 17 30 1 13 1 13 1 12 1 12 16 32 16 32 15 32 15 32 77.8479 -45.1068 -160.5879 -100.7371 136.3083 20.8272 93.4719 -143.9554 -28.4853 -87.9429 34.6297 150.0998 1.9411 -177.7157 -176.5719 3.7713 -179.2377 0.4223 -0.4259 179.7402 -107.1594 73.0474 14.2507 -165.5425 131.1006 -48.6926 -61.1051 58.3484 178.5376 176.7073 -63.8393 56.35 59.8779 179.3314 -60.4794 -179.7421 -0.0141 0.0505 179.7785 179.8873 -0.1973 0.0933 -179.9912 179.4919 -0.3284 -0.1495 -179.9698 -0.1657 179.8148 -179.8964 0.0842 -0.1161 179.9385 179.9689 0.0235 -0.1374 179.961 179.6837 -0.2179 -179.8955 0.1437 0.1239 -179.8369 -179.9639 -0.0031 -0.0185 179.9423 0.1432 -179.8714 -179.9552 0.0302 0.1474 -179.838 179.9718 -0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 9316 NPrTT= 46761 LenC2= 8345 LenP2D= 27293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00384 0.00495 0.00606 0.00800 0.01462 0.01811 0.01865 0.01976 0.02041 0.02074 0.02100 0.02109 0.02114 0.02122 0.02132 0.02133 0.02138 0.02149 0.02165 0.02178 0.02434 0.03003 0.04353 0.04924 0.05411 0.05530 0.05605 0.06607 0.09615 0.10262 0.13030 0.13377 0.15442 0.15859 0.15981 0.16000 0.16001 0.16004 0.16012 0.16039 0.16064 0.16087 0.16227 0.18347 0.21649 0.22006 0.22019 0.22389 0.22514 0.22821 0.23999 0.24898 0.24998 0.25355 0.25587 0.27662 0.29958 0.31562 0.32010 0.32187 0.32282 0.32372 0.33398 0.33974 0.33976 0.34123 0.34245 0.34341 0.34532 0.34725 0.34892 0.34928 0.35258 0.35587 0.35844 0.38944 0.41367 0.41916 0.42114 0.43939 0.44786 0.44974 0.46016 0.46438 0.46735 0.47576 0.48845 0.51180 0.53848 RFO step: Lambda=-8.71623698D-09. 1 2 3 0.00318529 0.00000556 0.00000000 0.00000332 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.45384 2.79304 2.78676 2.63585 2.60242 2.56907 2.88335 2.09546 2.08745 2.92413 2.08977 2.08932 2.67574 2.68167 2.71220 2.08807 2.08662 2.08939 2.67385 2.07310 2.66672 2.06975 2.65593 2.06474 2.65784 2.06716 2.66371 2.06732 2.67929 2.07090 2.66631 2.07270 2.06595 2.04660 2.10277 2.12962 2.07427 1.98069 1.90860 1.85197 1.91309 1.91706 1.88971 1.98254 1.91117 1.87169 1.92629 1.91540 1.85144 2.11206 2.09875 2.07207 2.03511 2.13643 2.11161 1.93418 1.94218 1.92810 1.88223 1.88459 1.89067 2.11502 2.09070 2.07745 2.11182 2.08175 2.08961 2.07305 2.11751 2.09257 2.06832 2.11193 2.10292 2.07204 2.11043 2.10071 2.07874 2.07735 2.12709 2.09855 2.08433 2.10026 2.16205 2.01265 2.10847 2.04667 2.12690 2.10960 1.26015 -0.88169 -2.91629 -1.97779 2.16356 0.12896 1.57906 -2.54187 -0.54033 -1.46460 0.69765 2.69920 0.12827 -3.02272 -3.11434 0.01785 3.12315 -0.00918 -0.00703 3.13826 -2.27360 0.89477 -0.13425 3.03413 1.93995 -1.17487 -1.03219 1.06211 -3.12020 3.09698 -1.09191 1.00897 1.06260 -3.12629 -1.02541 -3.11127 0.02710 0.00394 -3.14087 3.11278 -0.02402 -0.00264 -3.13944 -3.11300 0.04021 0.01878 -3.11119 -0.00318 -3.14016 -3.14157 0.00463 0.00064 -3.13646 3.13741 0.00031 -0.01247 3.13910 3.11767 -0.01395 -3.13754 0.00109 -0.00053 3.13810 3.13879 0.00016 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0.00016 0.00017 0.00014 0.00006 -0.00026 -0.00033 -0.00016 -0.00009 0.00001 0.00009 -0.00433 -0.00394 -0.00405 -0.00366 -0.00424 -0.00385 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00037 0.00051 -0.00001 0.00012 -0.00029 -0.00045 0.00009 -0.00006 0.00016 0.00012 0.00008 0.00004 -0.00008 0.00014 -0.00021 0.00001 -0.00007 -0.00005 0.00008 0.00010 0.00001 -0.00001 0.00005 0.00003 0.00011 0.00010 -0.00010 -0.00012 -0.00004 -0.00002 -0.00006 -0.00004 -0.00008 -0.00002 -0.00006 -0.00001 0.00007 0.00002 -0.00002 -0.00007 3.45391 2.79294 2.78676 2.63589 2.60241 2.56906 2.88334 2.09550 2.08751 2.92412 2.08978 2.08932 2.67573 2.68161 2.71219 2.08806 2.08662 2.08939 2.67385 2.07308 2.66674 2.06973 2.65594 2.06473 2.65783 2.06716 2.66369 2.06731 2.67928 2.07090 2.66631 2.07270 2.06595 2.04661 2.10274 2.12960 2.07429 1.98069 1.90883 1.85193 1.91306 1.91700 1.88960 1.98255 1.91118 1.87167 1.92628 1.91540 1.85145 2.11199 2.09880 2.07208 2.03509 2.13644 2.11161 1.93419 1.94219 1.92811 1.88222 1.88458 1.89066 2.11501 2.09070 2.07747 2.11183 2.08178 2.08957 2.07304 2.11750 2.09259 2.06831 2.11194 2.10292 2.07202 2.11043 2.10073 2.07873 2.07734 2.12711 2.09855 2.08434 2.10025 2.16203 2.01265 2.10849 2.04668 2.12689 2.10960 1.25939 -0.88259 -2.91715 -1.97893 2.16228 0.12772 1.57884 -2.54209 -0.54054 -1.46444 0.69782 2.69937 0.12841 -3.02266 -3.11460 0.01752 3.12299 -0.00927 -0.00702 3.13836 -2.27794 0.89083 -0.13830 3.03047 1.93571 -1.17871 -1.03220 1.06210 -3.12021 3.09695 -1.09193 1.00895 1.06257 -3.12631 -1.02544 -3.11090 0.02761 0.00393 -3.14075 3.11248 -0.02447 -0.00255 -3.13950 -3.11285 0.04033 0.01886 -3.11115 -0.00325 -3.14002 3.14140 0.00463 0.00056 -3.13652 3.13749 0.00041 -0.01246 3.13909 3.11772 -0.01392 -3.13742 0.00119 -0.00063 3.13798 3.13875 0.00013 -0.00733 3.13724 -0.00263 -3.13831 3.12892 -0.00676 0.01299 -3.13445 -3.13258 0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.014925 0.003185 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.762953e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 14 4 5 7 7 16 6 18 19 8 20 21 9 10 11 22 23 24 12 25 13 26 15 27 14 28 14 29 17 30 17 31 32 1.8277 1.478 1.4747 1.3948 1.3771 1.3595 1.5258 1.1089 1.1046 1.5474 1.1059 1.1056 1.4159 1.4191 1.4352 1.105 1.1042 1.1057 1.4149 1.097 1.4112 1.0953 1.4055 1.0926 1.4065 1.0939 1.4096 1.094 1.4178 1.0959 1.411 1.0968 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 5 7 2 2 2 6 6 18 2 2 2 8 8 20 4 4 9 2 2 3 5 5 5 22 22 23 6 6 12 6 6 13 7 7 15 9 9 14 10 10 14 1 1 12 11 11 17 3 3 17 15 15 16 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 16 6 18 19 18 19 19 8 20 21 20 21 21 9 10 10 3 11 11 22 23 24 23 24 24 12 25 25 13 26 26 15 27 27 14 28 28 14 29 29 12 13 13 17 30 30 17 31 31 16 32 32 117.2615 120.4796 122.0185 118.8469 113.4852 109.3545 106.1102 109.6119 109.8392 108.2724 113.5911 109.502 107.2397 110.3682 109.7443 106.0797 121.0122 120.2496 118.7208 116.6031 122.4084 120.9863 110.8205 111.279 110.472 107.8437 107.979 108.3276 121.1819 119.7885 119.0294 120.9982 119.2754 119.7259 118.777 121.3242 119.8954 118.5063 121.0046 120.4886 118.7193 120.9185 120.3617 119.1031 119.0235 121.8732 120.2378 119.4235 120.3362 123.8765 115.3165 120.8066 117.2657 121.8624 120.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 16 16 7 7 2 2 18 18 19 19 2 2 2 20 20 20 21 21 21 4 4 10 10 4 4 9 9 2 2 3 3 6 6 25 25 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 30 30 3 3 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 16 16 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 6 18 19 6 18 19 8 20 21 8 20 21 3 11 3 11 2 11 17 31 9 10 9 10 9 10 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 15 27 15 27 14 28 14 28 14 29 14 29 17 30 17 30 1 13 1 13 1 12 1 12 16 32 16 32 15 32 15 72.2012 -50.5171 -167.0912 -113.319 123.9627 7.3887 90.4736 -145.6385 -30.9584 -83.9152 39.9726 154.6528 7.3496 -173.1891 -178.4387 1.0226 178.9432 -0.5263 -0.4029 179.8092 -130.2679 51.2665 -7.6917 173.8426 111.1508 -67.3149 -59.1401 60.8543 -178.7744 177.4439 -62.5617 57.8096 60.8825 -179.1231 -58.7517 -178.2628 1.5527 0.2259 -179.9586 178.349 -1.3762 -0.1515 -179.8767 -178.362 2.304 1.0761 -178.2578 -0.182 -179.9181 180.0011 0.2651 0.0364 -179.7062 179.7603 0.0178 -0.7145 179.8569 178.6292 -0.7994 -179.7677 0.0626 -0.0302 179.8001 179.8393 0.0089 -0.4166 179.753 -0.1461 -179.8104 179.2772 -0.3871 0.7404 -179.5918 -179.4828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 231.61619999999988 AuxInfo=1/0/N:8,5,15,17,11,9,10,12,13,16,4,6,14,7,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2/rA:32ClNN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2s3;s5;s6;s6;s7;s9;s10;s1s12s13;s11;s3;s15s16;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.694232 0.000000 7.401566 2.364280 0.000000 6.014685 1.484560 2.794170 0.000000 6.986266 1.484659 3.749631 2.526182 0.000000 4.502579 2.470938 3.583347 1.512129 3.196518 0.000000 7.381559 1.390284 1.387000 2.511189 2.511079 3.409451 0.000000 8.349923 2.491525 4.531609 3.370487 1.528323 4.380861 3.317921 0.000000 3.990513 3.458238 4.951113 2.528792 3.681629 1.402159 4.610786 4.748587 0.000000 3.989856 3.152450 3.442842 2.522240 4.066495 1.404297 3.601005 5.405110 2.430136 0.000000 8.341672 2.464090 2.450903 3.830937 2.929051 4.656545 1.425904 3.495817 5.748745 4.782045 0.000000 2.695568 4.650704 5.934304 3.815413 4.814273 2.428951 5.677932 5.989083 1.398314 2.809265 6.752951 0.000000 2.697341 4.424068 4.739285 3.809369 5.113429 2.428987 4.885795 6.522153 2.809468 1.396023 5.943494 2.444500 0.000000 1.728063 5.016304 5.821524 4.286624 5.404139 2.774516 5.765625 6.748062 2.402765 2.402290 6.812196 1.395655 1.397303 0.000000 9.200128 3.708832 2.811053 4.930811 4.316934 5.718366 2.421145 4.800407 6.918402 5.598252 1.388904 7.854502 6.710568 7.740332 0.000000 8.347287 3.599200 1.353931 4.147290 4.860005 4.861237 2.350498 5.547134 6.245371 4.496622 2.763441 7.141425 5.663979 6.870879 2.402741 0.000000 9.220208 4.171517 2.427988 5.079304 5.140273 5.824383 2.782170 5.709913 7.153051 5.496791 2.420865 8.046037 6.605328 7.785183 1.400689 1.401436 0.000000 6.507929 2.122926 3.712091 1.113614 2.680331 2.180813 3.306930 3.096429 2.647276 3.441819 4.502316 4.038153 4.600022 4.809302 5.677415 5.042048 5.922508 0.000000 6.474234 2.144126 2.361876 1.121260 3.452957 2.164310 2.632145 4.132881 3.317637 2.753746 4.041444 4.495982 4.093940 4.778178 4.904889 3.630413 4.760001 1.783175 0.000000 7.159174 2.135950 4.009479 3.390065 1.115010 3.828772 2.677291 2.182681 4.342125 4.415663 2.618661 5.278990 5.336757 5.693596 3.944324 4.924239 4.950334 3.734681 4.253010 0.000000 6.244733 2.123212 4.443128 2.587877 1.114581 2.824735 3.361080 2.182868 2.902196 3.851233 3.942558 3.960183 4.701653 4.722297 5.315689 5.649819 6.062984 2.584256 3.679681 1.780556 0.000000 8.435290 2.782962 4.766014 3.196562 2.187560 4.323816 3.762440 1.096388 4.589406 5.505476 4.228913 5.913599 6.651422 6.799144 5.494221 5.869673 6.226717 2.592781 3.877279 3.107146 2.542532 0.000000 9.123477 2.759495 4.319477 3.833772 2.186300 5.009644 3.130889 1.098122 5.593370 5.887180 3.015931 6.854205 7.094506 7.492080 4.163602 5.132773 5.118324 3.698661 4.373560 2.565435 3.107443 1.760299 0.000000 8.762764 3.444817 5.546225 4.306144 2.177778 5.131344 4.266891 1.095584 5.280211 6.175933 4.240080 6.416412 7.172968 7.254690 5.522092 6.523594 6.565947 3.963823 5.156290 2.508600 2.534994 1.769548 1.770709 0.000000 4.848145 3.644436 5.439372 2.740482 3.598539 2.166632 4.952617 4.368354 1.088981 3.419391 6.038076 2.152788 3.898443 3.389974 7.298125 6.780391 7.640927 2.404512 3.610781 4.405073 2.717960 4.044006 5.309678 4.798762 0.000000 4.860511 3.096981 2.641534 2.716846 4.259838 2.164476 3.110279 5.548326 3.418650 1.094308 4.268519 3.903527 2.163492 3.399988 4.871507 3.529960 4.581769 3.781538 2.621999 4.521704 4.325017 5.713474 5.831888 6.412135 4.319959 0.000000 8.576566 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3.4671 8.6712 -3.8203 -6184.5724 -1503.2262 -477.6803 -100.8015 -78.6886 31.4485 11.4929 18.0630 26.4956 -1152.7487 -1077.9343 -335.2767 14.9693 16.8912 28.5379 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 0 231.61619999999988 AuxInfo=1/0/N:8,5,15,17,11,9,10,12,13,16,4,6,14,7,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2/rA:32ClNN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2s3;s5;s6;s6;s7;s9;s10;s1s12s13;s11;s3;s15s16;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.908926 0.000000 7.841384 2.358481 0.000000 6.172554 1.478014 2.766207 0.000000 7.143359 1.474689 3.736405 2.521108 0.000000 4.647098 2.511976 3.733678 1.525805 3.190837 0.000000 7.777561 1.394829 1.377141 2.494287 2.510259 3.541068 0.000000 8.432930 2.528948 4.535766 3.383218 1.547385 4.352205 3.329065 0.000000 4.110068 3.677922 5.076473 2.561089 4.020696 1.415940 4.854811 4.959867 0.000000 4.109569 3.044340 3.766461 2.554098 3.767035 1.419077 3.702506 5.177037 2.439221 0.000000 8.822101 2.480181 2.447768 3.826960 2.946249 4.808993 1.435235 3.499197 6.093653 4.838515 0.000000 2.796283 4.865201 6.148764 3.866813 5.111727 2.466084 5.977294 6.163805 1.414943 2.830669 7.167578 0.000000 2.797718 4.396641 5.106461 3.857738 4.908216 2.463302 5.072632 6.337018 2.826448 1.411169 6.121549 2.461452 0.000000 1.827696 5.128032 6.135126 4.344895 5.461043 2.819407 6.040613 6.741948 2.424820 2.426921 7.154030 1.406466 1.409574 0.000000 9.780469 3.739042 2.821379 4.935926 4.350005 5.906796 2.444861 4.822886 7.257507 5.768919 1.405459 8.293816 7.011549 8.162438 0.000000 8.883990 3.606429 1.359492 4.123690 4.864193 5.032907 2.356121 5.563118 6.390525 4.875759 2.772266 7.398939 6.121922 7.259567 2.415347 0.000000 9.827540 4.204039 2.444873 5.080201 5.174681 6.023827 2.810621 5.746416 7.408973 5.805751 2.447963 8.418188 7.030895 8.229780 1.417819 1.410951 0.000000 6.634385 2.121425 3.601116 1.108872 2.724757 2.166438 3.234585 3.116945 2.637273 3.459347 4.443840 4.049958 4.628441 4.836683 5.610379 4.923744 5.834494 0.000000 6.611467 2.076252 2.201976 1.104633 3.407115 2.166176 2.500252 4.163447 3.221858 2.905370 3.924312 4.445919 4.216130 4.817569 4.784225 3.476775 4.628261 1.793853 0.000000 7.394376 2.118131 4.012896 3.380647 1.105858 3.857290 2.696236 2.192826 4.776464 4.074736 2.674327 5.699702 5.115844 5.821591 4.015483 4.953887 5.017709 3.771146 4.170885 0.000000 6.309974 2.088907 4.417201 2.570810 1.105621 2.754372 3.351425 2.184652 3.284513 3.420919 3.961742 4.255956 4.358560 4.690254 5.349807 5.642346 6.091566 2.670944 3.630200 1.767090 0.000000 8.425817 2.804221 4.735923 3.186306 2.197906 4.237882 3.742590 1.104957 4.644788 5.304625 4.203835 5.933039 6.463041 6.707339 5.484070 5.846191 6.224662 2.578854 3.927487 3.112318 2.540970 0.000000 9.288730 2.823739 4.348890 3.872082 2.203131 5.037165 3.156367 1.104194 5.812622 5.761153 3.000822 7.060663 7.013478 7.562170 4.169837 5.168103 5.157447 3.708205 4.429237 2.567741 3.110081 1.785467 0.000000 8.762782 3.474242 5.564374 4.307667 2.194001 5.063003 4.296186 1.105660 5.504730 5.845154 4.281073 6.586439 6.871792 7.178505 5.586612 6.564065 6.638796 3.994927 5.178953 2.526112 2.522399 1.788189 1.791516 0.000000 4.966963 3.954248 5.480207 2.770160 4.177152 2.179854 5.206704 4.788617 1.097035 3.436523 6.434097 2.170720 3.923462 3.416939 7.645168 6.822124 7.837575 2.383745 3.444106 5.086845 3.455837 4.254111 5.674053 5.301031 0.000000 4.971097 2.826599 3.054267 2.747496 3.724943 2.175654 3.078938 5.174137 3.430888 1.095263 4.109636 3.925925 2.173425 3.421919 4.882207 4.008517 4.859367 3.812386 2.887515 3.843187 3.678307 5.449670 5.571406 5.908293 4.341067 0.000000 9.040291 2.761966 3.438631 4.226675 2.637291 5.143096 2.210026 2.997764 6.311679 5.247162 1.092614 7.365599 6.463528 7.406511 2.167922 3.864664 3.437242 4.698227 4.565995 2.127015 3.676584 3.903083 2.477066 3.561663 6.594036 4.636698 0.000000 2.924563 5.794285 7.161052 4.748926 5.922507 3.459841 6.969803 6.831971 2.189345 3.924530 8.155946 1.093895 3.449564 2.176224 9.319359 8.429747 9.464236 4.740748 5.337955 6.553037 4.991239 6.504088 7.788541 7.162117 2.510857 5.019789 8.301440 0.000000 2.923433 5.094022 5.530227 4.737893 5.615500 3.457737 5.564552 7.111393 3.920383 2.185095 6.483063 3.448275 1.093978 2.177742 7.228430 6.370882 7.194479 5.600245 4.998618 5.644428 5.150452 7.346291 7.717923 7.626559 5.017374 2.516394 6.852614 4.346364 0.000000 10.640792 4.637610 3.917219 5.925439 5.008730 6.877028 3.440498 5.340019 8.207987 6.707276 2.165534 9.223915 7.901191 9.064681 1.095872 3.419380 2.186472 6.549912 5.845091 4.514263 6.032538 6.103060 4.583758 5.958544 8.585899 5.811480 2.488444 10.242787 8.061329 0.000000 9.106616 4.438372 2.080027 4.668114 5.792079 5.475892 3.323376 6.503362 6.778107 5.270647 3.868193 7.723310 6.424935 7.547041 3.424362 1.096827 2.186084 5.458821 3.829377 5.955677 6.487521 6.675536 6.144403 7.537341 7.221517 4.440693 4.960359 8.735935 6.624166 4.350207 0.000000 10.703230 5.295840 3.424030 6.129184 6.253008 7.043870 3.903242 6.780517 8.433846 6.750606 3.449059 9.409552 7.917821 9.158658 2.200430 2.183795 1.093256 6.881905 5.603514 6.046770 7.176379 7.261504 6.125590 7.650772 8.878858 5.764248 4.355104 10.463879 7.992667 2.548490 2.533645 0.000000 0.8304195 0.1857070 0.1658279 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= 203 203 203 203 203 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 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= 9316 NPrTT= 46761 LenC2= 8269 LenP2D= 26986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1110.77975301397 -1110.86012983756 -0.080376823592 -1111.04085288510 -0.180723047540 -1111.04495172897 -0.004098843870 -1111.06923639844 -0.024284669465 -1111.07021240904 -0.000976010607 -1111.07031839955 -0.000105990510 -1111.07033703324 -0.000018633686 -1111.07015747373 0.000179559513 -1111.07015815699 -0.000000683260 -1111.07015801971 0.000000137273 -1111.07015850033 -0.000000480621 -1111.07015851027 -0.000000009941 -1111.07015851081 -0.000000000534 -1111.07015851091 -0.000000000096 -1111.07015851094 -0.000000000039 -1111.07015851 16 1.106979997836e+03 -5.047330473203e+03 1.608593256964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.72786541e-01 8.62022199e-01 -3.73599526e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041576978 -0.013877338 -0.014205705 -0.001580752 0.002784213 -0.000719503 -0.003907079 0.008444812 -0.003069701 0.008018647 -0.002518953 0.011439031 -0.003852639 -0.007870579 -0.001772955 0.008721456 0.007063172 0.007609486 -0.005817685 -0.001985622 0.009260192 0.004867152 0.004335505 0.000083460 -0.000068179 0.003800777 0.000473117 0.006230558 -0.008224881 0.000454500 -0.004967320 0.006284742 0.000134965 -0.003931980 0.006283647 -0.000798271 0.002316324 -0.006368106 -0.000672319 0.018971812 0.007372252 0.006695232 0.007514407 -0.001204503 -0.008158121 -0.002605974 -0.001873988 0.005135617 0.003265027 -0.008608754 0.004055738 -0.000971141 -0.001955350 -0.004449931 0.001371578 0.003979971 -0.012553670 -0.002612773 0.001546627 0.005364699 0.004765879 -0.003458422 0.001330752 -0.003010862 0.001611198 0.004997627 0.003582761 -0.002793954 -0.000670811 -0.000751545 0.005108366 -0.004823927 0.001278384 0.004768364 0.001829513 0.001057770 0.000484704 0.000691512 0.001636785 0.004068829 -0.003725505 -0.003282098 0.001432996 -0.000803518 -0.001469829 -0.002769304 -0.000597815 0.002225626 0.000424163 -0.002677043 0.000467294 -0.000226796 -0.000423629 0.004115373 -0.006057785 0.000566981 0.041576978 0.006773953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.07712933944 -1111.07879133030 -0.001661990854 -1111.07877932488 0.000012005416 -1111.07879947135 -0.000020146472 -1111.07880102819 -0.000001556837 -1111.07887347475 -0.000072446561 -1111.07887416999 -0.000000695245 -1111.07887401106 0.000000158929 -1111.07887420961 -0.000000198542 -1111.07887421176 -0.000000002151 -1111.07887421239 -0.000000000634 -1111.07887421247 -0.000000000075 -1111.07887421244 0.000000000028 -1111.07887421 13 1.106429334819e+03 -5.008300645748e+03 1.589352639493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.22403 0.97452 1.01052 1.08675 0.92838 1.78456 1.80182 1.80121 0.22874 0.22754 0.22791 0.69152 0.90983 0.89854 0.61925 0.95122 0.95481 1.15913 0.83112 0.81052 0.72372 1.03814 1.03758 1.01240 0.21158 0.17860 0.15235 1.15966 0.83042 0.87632 0.74387 1.04128 0.90511 1.00562 0.26591 0.04340 0.22984 1.17425 0.81414 0.72556 0.72472 0.83627 0.96984 0.85488 0.07172 0.24940 0.14586 1.17431 0.81426 0.73257 0.63781 0.94259 0.83596 0.85783 0.16398 0.08251 0.12836 1.17441 0.81401 0.75855 0.37798 0.90272 0.87816 0.79870 -0.15531 -0.18658 0.10231 1.17440 0.81422 0.77475 0.26569 0.85535 0.83001 0.86646 0.06623 0.01059 0.09042 1.17425 0.81437 0.72594 0.68150 0.90529 0.88100 0.92016 0.19535 0.15268 0.21818 1.17439 0.81405 0.75156 0.55813 0.90958 0.89819 0.80381 0.07828 0.22076 0.24506 1.17439 0.81402 0.75361 0.55853 0.92875 0.88778 0.79515 0.10746 0.14628 0.19044 1.17430 0.81416 0.74729 0.50386 0.86642 0.89850 0.87540 0.09323 0.14451 0.20412 1.17438 0.81410 0.75297 0.52070 0.93444 0.87969 0.80272 0.10796 0.05271 0.16389 1.17438 0.81408 0.75279 0.52687 0.90342 0.90129 0.81190 -0.04902 0.15912 0.22098 1.17452 0.81399 0.75133 0.64688 0.76835 0.91491 0.84527 -0.03638 0.04288 0.18742 1.17445 0.81412 0.75931 0.51916 0.87058 0.85772 0.86419 0.15915 0.04403 0.12425 1.17444 0.81419 0.76934 0.49243 0.84045 0.84874 0.88932 0.17860 0.16906 0.18241 1.17435 0.81423 0.74963 0.51249 0.88005 0.88433 0.86431 0.13995 0.15379 0.04313 0.51467 0.27211 0.50050 0.21138 0.51584 0.26381 0.51424 0.25103 0.51030 0.27053 0.51075 0.25412 0.50883 0.27284 0.51528 0.24807 0.51306 0.22358 0.51652 0.25005 0.51188 0.23482 0.51169 0.23462 0.51588 0.25346 0.51728 0.24852 0.51372 0.25770 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.064979 -0.155131 -0.101418 -0.566634 -0.370196 0.535049 0.251868 -0.668723 -0.453806 -0.356415 -0.321784 -0.203564 -0.215821 -0.109162 -0.186967 -0.358978 -0.216258 0.213225 0.288114 0.220354 0.234731 0.219172 0.235131 0.218327 0.236647 0.263368 0.233430 0.253304 0.253686 0.230653 0.234200 0.228576 0.00000 1.08690824e+00 7.97844058e-01 -3.84794713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7626 2.0279 -0.9781 3.5639 -115.8804 -98.2260 -106.8700 -5.2826 -6.7332 1.2590 -8.8883 8.7661 0.1221 -5.2826 -6.7332 1.2590 204.5809 -12.7871 -1.2525 38.2335 -6.1667 -6.9100 43.5617 0.3938 7.8269 -16.2242 -6927.2602 -1384.4386 -522.6086 -26.0909 -116.0006 137.5515 33.5944 26.4815 37.0617 -1240.2253 -1186.5497 -301.3477 42.6740 21.5162 58.2307 0 -1111.0788742 6.063E-9 7.726E-6 -6.6082238,6.5174088,0.090815,-3.9274985,-5.0059338,0.9360591 C01 [X(C14H15Cl1N2)] 1.0869082 0.7978441 -0.3847947 @ -0.000009630 0.000001749 -0.000005224 0.000004249 -0.000005983 0.000004397 -0.000010694 -0.000002249 0.000006225 -0.000001233 0.000005155 -0.000013390 0.000000287 -0.000004870 -0.000001853 -0.000009798 0.000008523 -0.000013931 0.000001066 0.000002195 -0.000004270 -0.000005149 -0.000008140 -0.000009899 0.000014382 0.000008048 0.000007445 0.000012944 0.000004554 0.000006985 0.000007144 -0.000008042 0.000000107 -0.000021732 -0.000002934 -0.000001401 -0.000006310 -0.000006347 -0.000008866 0.000023935 0.000021405 0.000006635 -0.000003934 -0.000002970 0.000008125 0.000005683 0.000000018 0.000009908 -0.000006938 -0.000003326 0.000010563 0.000000676 0.000006834 -0.000001194 -0.000002354 0.000005559 0.000011498 0.000004143 -0.000006744 -0.000005238 0.000000115 -0.000000915 -0.000008486 0.000005768 -0.000000579 -0.000009631 0.000002887 -0.000003260 -0.000004281 0.000006592 -0.000005661 -0.000006856 0.000002713 0.000002435 -0.000011561 -0.000003095 0.000004254 0.000003362 -0.000001454 -0.000008528 0.000004205 0.000002181 0.000006257 -0.000012588 -0.000000929 0.000003650 0.000006398 0.000000005 -0.000011220 0.000010305 -0.000007242 0.000003284 0.000010530 -0.000004275 -0.000002151 0.000011981 231.61619999999988 AuxInfo=1/0/N:8,5,15,17,11,9,10,12,13,16,4,6,14,7,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2/rA:32ClNN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2s3;s5;s6;s6;s7;s9;s10;s1s12s13;s11;s3;s15s16;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000254197 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.61619999999988 0 1 AuxInfo=1/0/N:8,5,15,17,11,9,10,12,13,16,4,6,14,7,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2/rA:32ClNN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2s3;s5;s6;s6;s7;s9;s10;s1s12s13;s11;s3;s15s16;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26601.inp" -scrdir="/scratch/" chk=000254197-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 000254197 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000269 0.000077 0.102158 0.030220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.880883e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.4397768779 208 480 208 65 65 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 0 231.61619999999988 AuxInfo=1/0/N:8,5,15,17,11,9,10,12,13,16,4,6,14,7,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2/rA:32ClNN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2s3;s5;s6;s6;s7;s9;s10;s1s12s13;s11;s3;s15s16;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.908926 0.000000 7.841384 2.358481 0.000000 6.172555 1.478014 2.766207 0.000000 7.143359 1.474689 3.736405 2.521108 0.000000 4.647099 2.511976 3.733678 1.525805 3.190837 0.000000 7.777562 1.394830 1.377141 2.494287 2.510260 3.541068 0.000000 8.432930 2.528948 4.535766 3.383218 1.547385 4.352206 3.329065 0.000000 4.110068 3.677921 5.076474 2.561090 4.020696 1.415940 4.854812 4.959867 0.000000 4.109570 3.044339 3.766461 2.554097 3.767035 1.419076 3.702506 5.177037 2.439221 0.000000 8.822102 2.480181 2.447769 3.826960 2.946249 4.808993 1.435235 3.499196 6.093654 4.838515 0.000000 2.796283 4.865201 6.148765 3.866813 5.111727 2.466085 5.977294 6.163805 1.414943 2.830669 7.167578 0.000000 2.797718 4.396641 5.106461 3.857738 4.908216 2.463302 5.072633 6.337019 2.826448 1.411170 6.121549 2.461452 0.000000 1.827696 5.128031 6.135126 4.344895 5.461042 2.819407 6.040613 6.741947 2.424820 2.426921 7.154030 1.406466 1.409574 0.000000 9.780468 3.739042 2.821379 4.935926 4.350005 5.906795 2.444861 4.822886 7.257507 5.768919 1.405459 8.293816 7.011549 8.162438 0.000000 8.883991 3.606429 1.359492 4.123690 4.864193 5.032907 2.356121 5.563118 6.390526 4.875759 2.772266 7.398940 6.121922 7.259567 2.415346 0.000000 9.827540 4.204039 2.444873 5.080200 5.174682 6.023826 2.810621 5.746416 7.408974 5.805751 2.447963 8.418189 7.030895 8.229780 1.417820 1.410951 0.000000 6.634385 2.121425 3.601116 1.108872 2.724758 2.166438 3.234585 3.116945 2.637273 3.459346 4.443840 4.049958 4.628441 4.836683 5.610379 4.923744 5.834494 0.000000 6.611467 2.076252 2.201976 1.104633 3.407115 2.166176 2.500252 4.163447 3.221858 2.905370 3.924312 4.445920 4.216131 4.817570 4.784225 3.476775 4.628261 1.793852 0.000000 7.394376 2.118132 4.012897 3.380648 1.105858 3.857290 2.696237 2.192825 4.776464 4.074735 2.674327 5.699702 5.115844 5.821591 4.015483 4.953888 5.017710 3.771147 4.170886 0.000000 6.309974 2.088907 4.417201 2.570811 1.105620 2.754373 3.351426 2.184652 3.284513 3.420918 3.961742 4.255956 4.358560 4.690254 5.349807 5.642346 6.091566 2.670945 3.630201 1.767090 0.000000 8.425817 2.804222 4.735924 3.186307 2.197907 4.237883 3.742590 1.104957 4.644788 5.304625 4.203835 5.933039 6.463042 6.707339 5.484070 5.846191 6.224662 2.578854 3.927487 3.112318 2.540970 0.000000 9.288730 2.823740 4.348890 3.872082 2.203131 5.037166 3.156367 1.104194 5.812622 5.761153 3.000821 7.060664 7.013478 7.562170 4.169837 5.168103 5.157447 3.708205 4.429237 2.567741 3.110081 1.785467 0.000000 8.762783 3.474241 5.564373 4.307666 2.194001 5.063003 4.296186 1.105659 5.504729 5.845153 4.281072 6.586439 6.871792 7.178505 5.586612 6.564064 6.638796 3.994927 5.178953 2.526112 2.522399 1.788188 1.791516 0.000000 4.966963 3.954247 5.480207 2.770161 4.177152 2.179855 5.206704 4.788618 1.097035 3.436523 6.434097 2.170721 3.923462 3.416939 7.645168 6.822124 7.837575 2.383745 3.444106 5.086845 3.455837 4.254111 5.674053 5.301031 0.000000 4.971098 2.826599 3.054267 2.747497 3.724943 2.175654 3.078938 5.174137 3.430888 1.095263 4.109636 3.925926 2.173425 3.421920 4.882206 4.008517 4.859367 3.812386 2.887515 3.843188 3.678307 5.449671 5.571406 5.908293 4.341068 0.000000 9.040291 2.761966 3.438631 4.226675 2.637291 5.143096 2.210026 2.997763 6.311679 5.247161 1.092615 7.365599 6.463528 7.406511 2.167923 3.864664 3.437243 4.698227 4.565995 2.127015 3.676583 3.903083 2.477065 3.561662 6.594036 4.636698 0.000000 2.924563 5.794284 7.161052 4.748926 5.922507 3.459841 6.969803 6.831971 2.189345 3.924530 8.155946 1.093895 3.449564 2.176224 9.319359 8.429747 9.464236 4.740748 5.337956 6.553037 4.991239 6.504087 7.788541 7.162116 2.510857 5.019790 8.301440 0.000000 2.923433 5.094021 5.530227 4.737893 5.615500 3.457737 5.564552 7.111393 3.920383 2.185096 6.483063 3.448276 1.093979 2.177742 7.228430 6.370883 7.194479 5.600245 4.998619 5.644428 5.150452 7.346292 7.717923 7.626559 5.017374 2.516395 6.852615 4.346364 0.000000 10.640792 4.637610 3.917219 5.925439 5.008730 6.877028 3.440498 5.340018 8.207987 6.707275 2.165533 9.223915 7.901191 9.064680 1.095872 3.419380 2.186472 6.549911 5.845090 4.514263 6.032538 6.103060 4.583758 5.958543 8.585898 5.811479 2.488444 10.242787 8.061329 0.000000 9.106616 4.438373 2.080027 4.668114 5.792080 5.475891 3.323376 6.503362 6.778108 5.270647 3.868193 7.723310 6.424935 7.547040 3.424362 1.096828 2.186085 5.458821 3.829377 5.955678 6.487521 6.675537 6.144404 7.537341 7.221518 4.440692 4.960360 8.735935 6.624166 4.350207 0.000000 10.703231 5.295841 3.424031 6.129184 6.253008 7.043870 3.903242 6.780517 8.433847 6.750606 3.449059 9.409553 7.917822 9.158658 2.200431 2.183795 1.093256 6.881906 5.603515 6.046771 7.176380 7.261505 6.125589 7.650772 8.878859 5.764248 4.355105 10.463879 7.992668 2.548490 2.533646 0.000000 C14H15ClN2 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 0 231.61619999999988 AuxInfo=1/0/N:8,5,15,17,11,9,10,12,13,16,4,6,14,7,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.2/rA:32ClNN2CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s2s3;s5;s6;s6;s7;s9;s10;s1s12s13;s11;s3;s15s16;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8304196 0.1857070 0.1658279 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= 9316 NPrTT= 46761 LenC2= 8269 LenP2D= 26986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1110.81004859270 -1110.88149977945 -0.071451186750 -1111.05014815567 -0.168648376219 -1111.05162391896 -0.001475763295 -1111.07787710380 -0.026253184835 -1111.07883716812 -0.000960064325 -1111.07890979867 -0.000072630551 -1111.07893410630 -0.000024307631 -1111.07881944886 0.000114657440 -1111.07881985691 -0.000000408042 -1111.07882002337 -0.000000166463 -1111.07882051359 -0.000000490219 -1111.07882053428 -0.000000020696 -1111.07882053544 -0.000000001151 -1111.07882053567 -0.000000000233 -1111.07882053569 -0.000000000020 -1111.07882053569 -0.000000000006 -1111.07882054 17 1.106429547208e+03 -5.008300928213e+03 1.589352783591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 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= 9.39D-15 1.01D-09 XBig12= 4.37D+02 9.85D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 8.27D+01 1.67D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 5.60D-01 1.19D-01. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 4.10D-04 2.91D-03. 65 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 6.53D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 7.24D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.94D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.376 -25.138 165.338 -4.815 5.698 119.137 408.267 -61.314 315.841 -16.545 16.499 229.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2112.800S 2018-02-14T13:53:08.000+01:00 -100.69921 -14.02458 -13.98853 -9.97456 -9.96577 -9.93968 -9.93244 -9.93154 -9.92146 -9.92057 -9.91926 -9.91915 -9.91765 -9.91315 -9.90893 -9.90132 -9.89611 -9.17824 -7.00393 -6.99030 -6.98999 -0.89189 -0.83662 -0.80697 -0.76160 -0.72602 -0.70051 -0.70001 -0.68846 -0.66260 -0.61682 -0.58940 -0.56495 -0.56166 -0.54050 -0.52106 -0.48157 -0.46272 -0.44972 -0.43566 -0.42688 -0.41507 -0.41083 -0.40421 -0.39229 -0.38686 -0.37816 -0.36466 -0.36270 -0.35012 -0.34719 -0.34537 -0.33716 -0.32355 -0.32064 -0.31531 -0.31183 -0.28321 -0.26597 -0.26500 -0.24969 -0.23786 -0.21976 -0.20153 -0.17517 -0.05348 -0.04991 -0.04566 -0.02699 -0.01194 0.07473 0.07999 0.08676 0.09492 0.09861 0.10361 0.11088 0.11214 0.12180 0.12744 0.13702 0.14033 0.14301 0.15074 0.15602 0.15914 0.16712 0.16938 0.17466 0.18911 0.19459 0.20352 0.21272 0.21952 0.22449 0.24243 0.24539 0.24767 0.26501 0.27083 0.27614 0.28171 0.28899 0.29144 0.29877 0.31535 0.31997 0.32723 0.33422 0.34008 0.34828 0.35017 0.35289 0.35999 0.36502 0.37597 0.37664 0.38172 0.38655 0.39694 0.40008 0.40245 0.40986 0.41599 0.41963 0.43370 0.43618 0.44020 0.46398 0.46584 0.47511 0.49831 0.49964 0.50910 0.52442 0.55379 0.56473 0.56942 0.58124 0.60704 0.61906 0.62955 0.63222 0.64006 0.65726 0.66978 0.68547 0.69013 0.70976 0.72631 0.75339 0.76444 0.79233 0.81121 0.84792 0.87902 0.88991 0.89294 0.91418 0.92761 0.94030 0.96131 0.96756 0.98151 0.99601 1.00981 1.04014 1.04754 1.06392 1.07654 1.08320 1.09995 1.11344 1.13206 1.15363 1.17478 1.18771 1.21254 1.23655 1.25750 1.32741 1.36188 1.42024 1.44600 1.46519 1.50956 1.57887 5.87849 5.90946 5.91403 8.80355 22.28237 22.33301 22.49801 22.51116 22.52326 22.55475 22.56685 22.60541 22.63066 22.63640 22.66560 22.69535 22.73948 22.77183 31.52792 31.58869 217.70408 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.065020 -0.155295 -0.101357 -0.566342 -0.370330 0.534843 0.252036 -0.668758 -0.453842 -0.356313 -0.321893 -0.203649 -0.215877 -0.109045 -0.187001 -0.359032 -0.216316 0.213171 0.288068 0.220430 0.234743 0.219200 0.235160 0.218354 0.236648 0.263399 0.233503 0.253345 0.253706 0.230659 0.234192 0.228615 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 Cl N N C C C C C C C C C C C C C C -0.065020 -0.155295 -0.101357 -0.065104 0.084844 0.534843 0.252036 0.003955 -0.217194 -0.092914 -0.088390 0.049696 0.037829 -0.109045 0.043658 -0.124840 0.012299 0.00000 1.04005924e+00 8.96009570e-01 -2.86030635e-01 2.46376466e+02 -2.51378210e+01 1.65338289e+02 -4.81455498e+00 5.69788165e+00 1.19137123e+02 -14.6270 -0.0020 0.0006 0.0011 0.2134 3.9507 16.7913 27.7419 42.5056 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 16.3404 27.2005 42.4641 62.1030 96.4215 112.4754 140.3640 170.6794 210.0481 222.2633 263.0003 296.1165 324.1062 370.6729 383.8695 407.4361 413.3174 417.9596 478.1965 512.4706 529.4744 575.0025 617.3072 625.5152 647.1131 709.7452 732.1556 748.1037 769.0724 788.2444 797.7182 829.3027 831.4752 848.6657 888.8633 942.0396 944.7623 950.7291 968.1665 977.7196 984.6374 998.1766 1011.5155 1043.2643 1070.4942 1074.2168 1091.4408 1107.9288 1137.2049 1172.0293 1182.2698 1187.1993 1209.9118 1249.4305 1275.8942 1294.8795 1313.5380 1334.2099 1343.0241 1352.5852 1379.2964 1387.8154 1391.0622 1400.5292 1427.0421 1453.0229 1469.4767 1475.7429 1476.6057 1484.5550 1501.9787 1550.0321 1588.1119 1597.6577 1599.8931 2971.4838 2984.4475 2996.9121 3045.1050 3046.8144 3081.2046 3090.0436 3121.6890 3123.2338 3135.7517 3145.6175 3167.1484 3167.2623 3170.6293 3177.8489 4.6378 4.7082 5.2840 3.4262 3.7520 4.2486 5.9681 3.8327 1.1581 4.9633 3.6079 5.3621 3.3322 4.6921 2.0590 3.3646 3.7545 3.8629 3.0014 2.8952 3.2417 4.5051 6.9254 6.7918 4.9334 4.0007 1.7201 3.4588 2.5310 1.5368 1.9824 1.7504 1.2687 1.3607 2.2308 2.3707 1.4190 2.0913 1.3821 1.3455 2.3152 4.0165 2.5743 2.2686 2.7160 2.1036 1.6801 1.3642 1.8296 1.1836 1.1182 2.0675 2.7880 1.4772 1.3042 1.2974 1.7491 2.8841 1.6917 1.3764 4.1303 1.2588 2.2123 2.1178 2.0440 1.1725 1.0476 1.8925 1.6953 1.2892 1.3519 5.3447 7.3233 5.9185 6.1188 1.0638 1.0356 1.0612 1.0982 1.1004 1.0996 1.1011 1.0892 1.0898 1.0889 1.0888 1.0930 1.0952 1.0966 1.1001 0.0007 0.0021 0.0056 0.0078 0.0206 0.0317 0.0693 0.0658 0.0301 0.1445 0.1470 0.2770 0.2062 0.3798 0.1788 0.3291 0.3779 0.3976 0.4044 0.4480 0.5354 0.8776 1.5549 1.5657 1.2172 1.1874 0.5432 1.1405 0.8820 0.5626 0.7433 0.7093 0.5168 0.5774 1.0384 1.2395 0.7462 1.1138 0.7633 0.7578 1.3225 2.3578 1.5519 1.4547 1.8338 1.4302 1.1792 0.9866 1.3941 0.9580 0.9209 1.7169 2.4046 1.3587 1.2509 1.2817 1.7781 3.0249 1.7978 1.4836 4.6296 1.4285 2.5222 2.4475 2.4524 1.4585 1.3329 2.4283 2.1778 1.6740 1.7969 7.5659 10.8823 8.9008 9.2278 5.5343 5.4345 5.6156 5.9998 6.0184 6.1509 6.1947 6.2539 6.2635 6.3087 6.3478 6.4599 6.4730 6.4950 6.5457 0.1169 0.3803 1.1675 0.0477 1.1583 2.9821 1.7274 0.2522 0.1206 0.3858 2.0816 2.3770 2.4107 0.4290 6.6185 14.3984 18.4164 3.2343 10.9301 14.8376 1.0873 11.1152 1.3882 0.0469 5.9720 1.7403 33.4762 5.9281 56.2890 21.7194 26.1743 44.0672 1.8259 0.3954 17.8827 25.6416 0.7328 4.4357 0.7595 1.8828 31.2273 46.1385 5.5491 12.3470 37.9152 13.7394 3.0080 14.3573 10.5259 3.3146 1.8542 30.1917 8.3339 78.0257 25.4081 3.4352 11.6539 38.2817 9.0593 27.9490 9.0526 26.1488 0.2755 34.9172 21.1371 38.6109 6.8981 61.9518 89.0677 66.2861 91.0730 35.9840 15.0846 318.6785 20.1892 57.7990 30.1046 31.3942 29.6862 7.0576 40.9226 41.0904 26.4439 12.3241 11.9594 3.4812 29.5868 8.7357 0.6863 14.5125 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.08 0.02 -0.01 -0.08 -0.04 0.09 0.01 0.05 0.00 -0.08 -0.03 -0.04 -0.10 -0.06 -0.02 -0.04 -0.03 0.04 -0.03 0.01 -0.08 -0.07 -0.08 -0.01 -0.11 0.13 -0.04 0.08 -0.18 0.03 -0.02 0.00 -0.02 -0.07 0.15 -0.06 0.11 -0.17 -0.05 0.04 0.00 0.08 0.03 0.04 0.14 0.06 0.09 0.14 0.07 0.09 0.02 -0.10 0.00 -0.01 -0.11 -0.06 -0.03 -0.11 -0.05 -0.05 -0.14 -0.07 -0.10 -0.06 -0.09 -0.07 -0.03 -0.07 -0.10 -0.09 -0.10 0.01 -0.19 0.24 -0.05 0.13 -0.31 -0.01 -0.05 -0.04 -0.02 -0.13 0.27 -0.07 0.20 -0.28 0.08 0.04 0.04 0.18 0.09 0.13 0.18 0.12 0.13 -0.03 0.12 -0.06 -0.02 -0.08 0.02 0.10 -0.02 0.01 0.00 -0.12 0.04 -0.09 -0.08 0.02 -0.01 -0.08 0.05 0.02 -0.03 0.00 -0.14 -0.04 0.00 0.03 0.05 -0.09 -0.05 -0.16 0.17 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