Gaussian 09 GINC-KIMIK2063 CBGUSER 000280679 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:11,10,14,8,6,7,13,12,4,9,5,3,2,1/CRV:8.2,10.3,12.1,13.1/rA:33OO1N1CCCCCC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s7;s6;s3s5;s1;s13;s4;s7;s7;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11755.inp" -scrdir="/scratch/" chk=000280679.chk nprocshared=4 mem=3GB #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 000280679 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 14 14 14 9 13 9 12 5 6 8 15 7 9 12 11 18 19 10 16 17 20 21 22 23 24 25 26 27 28 14 29 30 31 32 33 1.3745 1.4654 1.205 1.1543 1.57 1.5439 1.5289 1.1214 1.5518 1.5402 1.4675 1.5259 1.1086 1.1092 1.5236 1.1094 1.111 1.0975 1.0954 1.0981 1.0974 1.0984 1.0971 1.0961 1.097 1.0964 1.5136 1.1046 1.1054 1.0968 1.0974 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 11 11 18 5 5 5 10 10 16 4 4 4 20 20 21 1 1 2 7 7 7 23 23 24 6 6 6 26 26 27 1 1 1 14 14 29 13 13 13 31 31 32 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 13 6 8 15 8 15 15 7 9 12 9 12 12 11 18 19 18 19 19 10 16 17 16 17 17 20 21 22 21 22 22 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 117.8192 110.6975 111.2667 106.4108 110.7151 108.7165 108.8923 111.5406 108.615 109.9138 107.9925 109.5348 109.1906 111.9161 110.751 109.9803 109.0126 109.8288 105.1281 113.0501 109.159 108.4344 109.7152 109.8816 106.3733 112.1751 112.2653 110.6669 107.6442 106.7688 107.0206 122.4341 108.5739 128.9892 112.2126 112.1601 110.8961 107.1943 107.0903 106.9873 111.806 110.8841 111.8405 107.3309 107.5358 107.2012 109.8662 108.4828 100.5841 112.7268 113.4026 111.0099 111.4403 111.6725 111.2054 107.7273 107.2752 107.2952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 3 3 12 12 5 5 19 19 -1 -2 179.8928 estimate D2E/DX2|estimate D2E/DX2 178.3006 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 13 13 9 9 9 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 9 9 9 12 12 12 4 4 7 7 12 12 4 4 4 18 18 18 19 19 19 5 5 5 16 16 16 17 17 17 1 1 1 29 29 29 30 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 2 5 14 29 30 7 9 12 7 9 12 7 9 12 11 18 19 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 10 16 17 10 16 17 10 16 17 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 23 24 25 23 24 25 23 24 25 31 32 33 31 32 33 31 32 33 -2.3515 178.2158 -76.6698 46.9653 163.5186 179.1891 60.2831 -59.1193 -57.2509 -176.157 64.4407 61.2282 -57.6778 -177.0802 -161.149 -39.2822 76.4848 74.9739 -163.1592 -47.3923 -44.6051 77.2617 -166.9713 -58.4946 62.8752 -177.6203 65.0553 -173.5748 -54.0703 -175.4713 -54.1015 65.403 -176.9459 60.6459 -54.8454 -57.6698 179.922 64.4308 61.1433 -61.2649 -176.7562 60.1224 -119.2616 -60.9916 119.6244 179.9764 0.5924 60.4668 -179.7935 -60.195 -62.3922 57.3476 176.946 -177.0806 -57.3409 62.2576 62.6969 -58.0395 -177.5882 -175.2059 64.0577 -55.491 -58.5893 -179.3257 61.1256 -171.0555 -50.5203 69.3029 67.8267 -171.6381 -51.8149 -59.3899 61.1452 -179.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7128 LenP2D= 23833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.99D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00254 0.00269 0.00291 0.00413 0.00454 0.00518 0.00564 0.00762 0.02086 0.03352 0.03367 0.03672 0.04522 0.04683 0.04724 0.04802 0.05001 0.05168 0.05188 0.05412 0.05432 0.05493 0.05554 0.05601 0.05610 0.05641 0.05660 0.05825 0.06565 0.07020 0.07506 0.08492 0.08567 0.08792 0.11625 0.12250 0.12327 0.13791 0.14771 0.15776 0.15952 0.15995 0.16000 0.16004 0.16006 0.16012 0.16036 0.16048 0.16144 0.16188 0.16852 0.18006 0.20209 0.21478 0.22051 0.22208 0.23070 0.24739 0.25091 0.26066 0.26688 0.28048 0.28570 0.28761 0.29757 0.30163 0.30701 0.31058 0.31590 0.32615 0.32725 0.32859 0.33100 0.33119 0.33177 0.33508 0.33834 0.33889 0.33961 0.33968 0.33999 0.34015 0.34053 0.34093 0.34130 0.34252 0.34665 0.35845 0.37454 0.50789 0.91600 1.26965 RFO step: Lambda=-2.43265293D-08. 1 2 0.00088811 0.00000034 0.00000022 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.63556 2.83336 2.35876 2.25312 3.00951 2.93721 2.92056 2.09481 2.97396 2.92807 2.79926 2.91825 2.09377 2.09412 2.91399 2.08596 2.08869 2.08980 2.08567 2.08541 2.08817 2.08772 2.08744 2.09148 2.08824 2.08680 2.89222 2.08655 2.08159 2.08966 2.08589 2.08398 2.03168 1.93550 1.95118 1.82921 1.95190 1.88786 1.90279 1.94724 1.90503 1.91418 1.89595 1.90323 1.89750 1.98620 1.90739 1.90648 1.89024 1.91530 1.85350 1.99118 1.88534 1.86826 1.90684 1.92642 1.88234 1.94005 1.95991 1.92253 1.88989 1.88172 1.86656 2.15868 1.91043 2.21407 1.95048 1.94338 1.92190 1.88367 1.87923 1.88258 1.93974 1.92817 1.95638 1.87999 1.88384 1.87262 1.93538 1.89110 1.80310 1.94377 1.95923 1.92546 1.91123 1.93760 1.93552 1.88721 1.88562 1.90528 3.14550 3.07926 -0.01476 3.12389 -1.46792 0.67037 2.71293 3.05977 0.96433 -1.11277 -1.03213 -3.12757 1.07852 1.02656 -1.06888 3.13721 -2.97894 -0.86366 1.15726 1.11336 -3.05455 -1.03362 -0.98222 1.13306 -3.12920 -1.07659 1.04368 3.12202 1.10563 -3.05729 -0.97894 -3.09074 -0.97047 1.10788 -3.05579 1.10356 -0.91937 -0.95502 -3.07885 1.18140 1.11037 -1.01347 -3.03639 1.05921 -2.08544 -1.06752 2.07101 -3.13653 0.00201 0.95243 3.03832 -1.15735 -1.17238 0.91351 3.00102 3.09458 -1.10271 0.98479 1.09304 -1.01500 -3.10238 -3.07821 1.09693 -0.99045 -1.01122 -3.11926 1.07654 -3.05177 -0.96920 1.15211 1.12402 -3.07660 -0.95529 -1.04485 1.03771 -3.12416 0.00000 -0.00001 -0.00001 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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-0.00003 -0.00004 -0.00003 0.00006 0.00003 -0.00006 -0.00004 0.00005 -0.00013 -0.00033 -0.00037 -0.00026 0.00025 0.00035 0.00025 0.00026 0.00036 0.00026 0.00025 0.00035 0.00025 -0.00123 -0.00137 -0.00131 -0.00122 -0.00137 -0.00130 -0.00118 -0.00133 -0.00126 -0.00070 -0.00073 -0.00077 -0.00071 -0.00074 -0.00078 -0.00074 -0.00077 -0.00081 0.00062 0.00061 0.00054 0.00065 0.00064 0.00057 0.00058 0.00057 0.00049 0.00001 -0.00017 0.00005 -0.00014 0.00014 -0.00004 0.00007 0.00003 0.00000 0.00020 0.00015 0.00012 0.00020 0.00016 0.00013 -0.00009 -0.00010 -0.00009 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00047 0.00042 0.00041 0.00046 0.00041 0.00040 0.00042 0.00038 0.00036 2.63558 2.83333 2.35876 2.25305 3.00951 2.93720 2.92055 2.09483 2.97402 2.92792 2.79927 2.91822 2.09379 2.09411 2.91403 2.08595 2.08868 2.08978 2.08564 2.08538 2.08815 2.08770 2.08743 2.09147 2.08822 2.08676 2.89226 2.08654 2.08158 2.08967 2.08588 2.08395 2.03175 1.93548 1.95117 1.82926 1.95193 1.88785 1.90276 1.94723 1.90512 1.91423 1.89583 1.90320 1.89751 1.98631 1.90731 1.90653 1.89012 1.91527 1.85357 1.99116 1.88542 1.86822 1.90680 1.92639 1.88238 1.94000 1.95989 1.92256 1.88991 1.88178 1.86652 2.15861 1.91046 2.21411 1.95047 1.94335 1.92186 1.88370 1.87926 1.88261 1.93969 1.92810 1.95645 1.88001 1.88388 1.87260 1.93536 1.89114 1.80310 1.94372 1.95918 1.92554 1.91126 1.93757 1.93548 1.88718 1.88567 1.90532 3.14544 3.07922 -0.01471 3.12376 -1.46825 0.67000 2.71267 3.06002 0.96468 -1.11252 -1.03187 -3.12721 1.07878 1.02681 -1.06853 3.13746 -2.98017 -0.86504 1.15596 1.11214 -3.05592 -1.03492 -0.98340 1.13173 -3.13046 -1.07729 1.04295 3.12125 1.10492 -3.05802 -0.97972 -3.09148 -0.97124 1.10706 -3.05517 1.10417 -0.91883 -0.95437 -3.07821 1.18197 1.11095 -1.01290 -3.03590 1.05922 -2.08561 -1.06748 2.07087 -3.13639 0.00196 0.95250 3.03835 -1.15735 -1.17219 0.91366 3.00114 3.09478 -1.10256 0.98492 1.09295 -1.01510 -3.10247 -3.07823 1.09691 -0.99047 -1.01122 -3.11927 1.07655 -3.05130 -0.96879 1.15252 1.12447 -3.07619 -0.95489 -1.04443 1.03809 -3.12379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.004201 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.314310e-08 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 14 14 14 9 13 9 12 5 6 8 15 7 9 12 11 18 19 10 16 17 20 21 22 23 24 25 26 27 28 14 29 30 31 32 33 1.3947 1.4993 1.2482 1.1923 1.5926 1.5543 1.5455 1.1085 1.5738 1.5495 1.4813 1.5443 1.108 1.1082 1.542 1.1038 1.1053 1.1059 1.1037 1.1036 1.105 1.1048 1.1046 1.1068 1.105 1.1043 1.5305 1.1042 1.1015 1.1058 1.1038 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 11 11 18 5 5 5 10 10 16 4 4 4 20 20 21 1 1 2 7 7 7 23 23 24 6 6 6 26 26 27 1 1 1 14 14 29 13 13 13 31 31 32 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 13 6 8 15 8 15 15 7 9 12 9 12 12 11 18 19 18 19 19 10 16 17 16 17 17 20 21 22 21 22 22 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 116.4065 110.8959 111.7942 104.8059 111.8357 108.1666 109.022 111.5688 109.1501 109.6745 108.6301 109.047 108.7185 113.8011 109.2854 109.2331 108.303 109.7387 106.1976 114.0862 108.0219 107.0436 109.2538 110.3758 107.8499 111.1568 112.2946 110.1529 108.2828 107.8143 106.9458 123.683 109.4596 126.8571 111.7542 111.3475 110.117 107.9264 107.672 107.8641 111.1387 110.4761 112.0921 107.7152 107.9359 107.2935 110.8892 108.352 103.3099 111.3696 112.2555 110.3207 109.5057 111.0165 110.8971 108.1291 108.0378 109.1648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 3 12 5 19 -1 180.2236 -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 13 13 9 9 9 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 9 9 9 12 12 12 4 4 7 7 12 12 4 4 4 18 18 18 19 19 19 5 5 5 16 16 16 17 17 17 1 1 1 29 29 29 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 9 9 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 2 5 14 29 30 7 9 12 7 9 12 7 9 12 11 18 19 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 10 16 17 10 16 17 10 16 17 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 23 24 25 23 24 25 23 24 25 31 32 33 31 32 33 31 32 -0.8457 178.9858 -84.1057 38.4092 155.4394 175.3117 55.2518 -63.757 -59.1367 -179.1965 61.7947 58.8176 -61.2422 179.749 -170.6808 -49.4843 66.3063 63.7909 -175.0126 -59.222 -56.2771 64.9194 -179.29 -61.6842 59.7983 178.8786 63.3479 -175.1695 -56.0892 -177.0862 -55.6037 63.4766 -175.0839 63.2292 -52.676 -54.7185 -176.4053 67.6895 63.6194 -58.0674 -173.9726 60.6884 -119.4869 -61.1646 118.6602 -179.7099 0.1149 54.5703 174.0831 -66.3115 -67.1725 52.3403 171.9457 177.3064 -63.1808 56.4246 62.6266 -58.1552 -177.7534 -176.3686 62.8496 -56.7487 -57.9384 -178.7202 61.6815 -174.8536 -55.5313 66.0111 64.4015 -176.2762 -54.7338 -59.8657 59.4567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:11,10,14,8,6,7,13,12,4,9,5,3,2,1/CRV:8.2,10.3,12.1,13.1/rA:33OO1N1CCCCCC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s7;s6;s3s5;s1;s13;s4;s7;s7;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262225 0.000000 4.736991 3.538832 0.000000 2.850600 3.505733 3.477786 0.000000 2.368519 2.481834 2.621493 1.569967 0.000000 3.477669 3.563999 3.682933 1.543938 2.561629 0.000000 2.837138 3.483931 3.457032 2.581098 1.551843 3.943371 0.000000 4.233898 4.857713 3.746195 1.528939 2.558072 2.528117 3.024533 0.000000 1.374459 1.204984 3.463685 2.525997 1.540181 2.987363 2.501390 3.892928 0.000000 3.438032 3.562381 3.724484 3.951111 2.565340 5.125871 1.523578 4.460966 2.966604 0.000000 4.315497 4.827524 5.155497 2.543759 3.900765 1.525882 5.100406 3.169330 4.214632 6.410894 0.000000 3.644575 2.816793 1.154306 2.487504 1.467466 2.963914 2.466703 3.020706 2.451836 2.995216 4.460053 0.000000 1.465362 2.719345 5.887692 4.220229 3.753719 4.556368 4.180244 5.653580 2.432343 4.463067 5.209129 4.879692 0.000000 2.438391 3.141663 6.303255 5.248708 4.398892 5.763528 4.464821 6.586318 3.094618 4.238066 6.596113 5.379893 1.513609 0.000000 2.437237 3.798718 4.495946 1.121361 2.171866 2.179978 2.789373 2.169188 2.695444 4.184555 2.666143 3.423595 3.721993 4.848258 0.000000 3.842645 4.429443 3.519880 2.818186 2.183780 4.244399 1.109360 2.654120 3.469027 2.166178 5.326392 2.721968 5.233615 5.563703 3.165291 0.000000 2.515027 3.867826 4.481939 2.760305 2.175505 4.193359 1.110969 3.292427 2.753747 2.169518 5.103898 3.415344 3.783734 4.129432 2.503557 1.777578 0.000000 3.069270 2.788156 3.767775 2.196736 2.661345 1.108613 4.150458 3.477948 2.497463 5.103165 2.158590 3.053911 3.902812 5.105369 2.644113 4.690903 4.399047 0.000000 4.353409 3.978893 3.175226 2.187330 2.944085 1.109203 4.343067 2.680214 3.587435 5.430326 2.169536 2.787844 5.458212 6.554358 3.095642 4.475650 4.818103 1.761020 0.000000 4.880015 5.041249 3.116727 2.192871 2.816469 2.841991 3.368076 1.097450 4.249665 4.606995 3.682994 2.706102 6.303373 7.147055 3.102726 2.858472 3.929366 3.754734 2.549793 0.000000 4.409011 5.297773 4.232749 2.192392 2.851835 3.496144 2.713186 1.095363 4.231654 4.143867 4.096726 3.466948 5.849521 6.630225 2.492884 2.091438 2.845423 4.349102 3.737613 1.770013 0.000000 4.884808 5.647233 4.651153 2.174551 3.518525 2.732100 4.044192 1.098128 4.695303 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AuxInfo=1/0/N:11,10,14,8,6,7,13,12,4,9,5,3,2,1/CRV:8.2,10.3,12.1,13.1/rA:33OO1N1CCCCCC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s7;s6;s3s5;s1;s13;s4;s7;s7;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331107 0.000000 4.821977 3.559744 0.000000 2.913675 3.563105 3.528262 0.000000 2.405375 2.505800 2.672361 1.592563 0.000000 3.459276 3.581471 3.810952 1.554303 2.591885 0.000000 2.897594 3.534851 3.499426 2.618333 1.573750 3.989347 0.000000 4.334290 4.910445 3.750933 1.545495 2.598547 2.567367 3.095316 0.000000 1.394677 1.248202 3.523246 2.560487 1.549469 2.979664 2.536833 3.944131 0.000000 3.467337 3.611401 3.825770 4.013188 2.614434 5.200051 1.542016 4.559394 3.004887 0.000000 4.490810 4.987642 5.217842 2.595754 3.987082 1.544269 5.201080 3.136797 4.349190 6.543154 0.000000 3.685750 2.802851 1.192301 2.513763 1.481305 3.043418 2.488473 3.035699 2.463390 3.067218 4.519960 0.000000 1.499348 2.770552 5.969675 4.308043 3.808610 4.532942 4.276562 5.782196 2.460314 4.513746 5.417119 4.922193 0.000000 2.495376 3.318373 6.493836 5.378642 4.522658 5.817302 4.597592 6.753930 3.215917 4.335085 6.837737 5.519571 1.530497 0.000000 2.513152 3.883061 4.526158 1.108524 2.160408 2.172343 2.773140 2.175814 2.732353 4.184720 2.796339 3.423792 3.851490 4.970218 0.000000 3.910682 4.441503 3.490175 2.854545 2.184046 4.301643 1.103844 2.735114 3.484735 2.172294 5.402559 2.694672 5.337370 5.696018 3.158841 0.000000 2.592027 3.949088 4.510940 2.752893 2.172099 4.178916 1.105289 3.322128 2.796338 2.187766 5.178951 3.419065 3.924990 4.285890 2.450754 1.785523 0.000000 2.926586 2.889073 4.101047 2.186555 2.734422 1.107977 4.195800 3.516608 2.497570 5.201064 2.164957 3.284410 3.729695 5.066647 2.530483 4.753300 4.333279 0.000000 4.217582 3.755252 3.186983 2.186012 2.871277 1.108161 4.335783 2.799577 3.409278 5.423824 2.183736 2.742964 5.283759 6.463884 3.088384 4.516254 4.769150 1.772184 0.000000 4.968725 5.055124 3.106549 2.201189 2.869555 2.859125 3.487238 1.105875 4.287271 4.766947 3.568235 2.726158 6.402792 7.319411 3.104533 2.996502 4.002537 3.834978 2.641499 0.000000 4.538220 5.352110 4.173860 2.213795 2.870657 3.538935 2.758526 1.103687 4.286909 4.206291 4.112526 3.433458 6.023935 6.821684 2.517922 2.142627 2.883431 4.375083 3.836315 1.790773 0.000000 4.962661 5.710727 4.697059 2.186686 3.557866 2.784998 4.093839 1.103554 4.742384 5.598654 2.761032 4.038929 6.333489 7.438164 2.536192 3.746391 4.135106 3.818623 3.106715 1.785359 1.773684 0.000000 2.997322 3.137580 4.339365 4.346447 2.913674 5.363412 2.204975 5.192556 2.697585 1.105011 6.716891 3.519769 3.744964 3.337246 4.383544 3.104169 2.540998 5.135416 5.676769 5.482539 4.961745 6.183251 0.000000 4.154411 3.668397 3.196126 4.369689 2.872741 5.401344 2.199687 4.809713 3.348933 1.104774 6.838423 2.753041 5.170430 4.999143 4.785010 2.548294 3.112625 5.430993 5.400525 4.762136 4.561914 5.902635 1.786919 0.000000 4.267399 4.679454 4.723302 4.799881 3.562773 6.115589 2.183968 5.142539 4.025451 1.104628 7.373114 4.040219 5.253070 4.903186 4.853498 2.490380 2.539883 6.183577 6.380233 5.397120 4.573015 6.143944 1.783911 1.785903 0.000000 4.269672 5.253333 5.941737 2.827412 4.253264 2.200549 5.275276 3.471025 4.478030 6.648112 1.106764 5.088066 5.099857 6.551953 2.573994 5.553722 5.019096 2.565128 3.110658 4.168264 4.257157 3.019146 6.747689 7.109726 7.400530 0.000000 5.102436 5.324995 5.729873 3.544950 4.768648 2.190847 6.108564 4.157386 4.908643 7.359069 1.105047 5.150667 5.815412 7.282466 3.780568 6.372985 6.131564 2.457727 2.549264 4.435951 5.174718 3.788680 7.446845 7.587398 8.254016 1.786157 0.000000 5.303628 5.788968 5.383788 2.931195 4.423614 2.210642 5.504217 2.889624 5.090627 6.925951 1.104286 4.808583 6.364698 7.733602 3.245398 5.484497 5.530401 3.099947 2.530077 3.213419 3.863850 2.222438 7.256468 7.173958 7.683882 1.788050 1.779347 0.000000 2.123603 2.467322 5.887282 4.533718 4.069077 4.399134 4.856515 6.070349 2.587360 5.088844 5.290108 4.953963 1.104154 2.189319 4.263435 5.892169 4.689549 3.423091 5.034564 6.571954 6.483204 6.595264 4.332055 5.562146 5.952908 5.107860 5.493419 6.310226 0.000000 2.054716 3.765690 6.787412 4.606901 4.434802 4.815754 4.830529 6.031811 3.282879 5.254733 5.414752 5.685492 1.101530 2.198364 3.924345 5.830020 4.262345 4.067928 5.712569 6.787388 6.250154 6.424931 4.560378 6.021901 5.889989 4.887146 5.811505 6.366220 1.810324 0.000000 3.447188 4.136240 7.478817 6.351559 5.573965 6.652467 5.701676 7.768201 4.195671 5.403655 7.576826 6.538271 2.166890 1.105799 5.898406 6.799187 5.353059 5.809959 7.315562 8.348938 7.870751 8.398390 4.372508 6.035197 5.926678 7.236411 7.920485 8.531139 2.552855 2.535139 0.000000 2.728837 3.989488 6.782622 5.489337 4.643920 6.186104 4.357338 6.726451 3.608854 4.049425 7.170158 5.757464 2.184617 1.103807 4.968331 5.407455 3.879141 5.585512 6.889107 7.368471 6.619611 7.417274 3.105351 4.878221 4.394157 6.801779 7.746428 7.980692 3.107455 2.554524 1.789071 0.000000 2.809668 2.842571 5.941339 5.462675 4.349176 5.888711 4.451270 6.801107 3.037471 3.914884 7.086112 5.094781 2.182349 1.102797 5.267056 5.538394 4.398904 5.148488 6.365140 7.215475 6.885832 7.597074 2.851646 4.382971 4.558882 6.965414 7.513113 7.950976 2.511290 3.111520 1.787221 1.798271 0.000000 0.8001048 0.5247468 0.4145220 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7102 LenP2D= 23659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.21D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -634.534342395050 -634.538054625552 -0.003712230501 -634.764097843246 -0.226043217694 -634.041885013410 0.722212829837 -634.840029408404 -0.798144394994 -634.906642836039 -0.066613427636 -634.907475256001 -0.000832419962 -634.907526733741 -0.000051477739 -634.907531347638 -0.000004613898 -634.907457175251 0.000074172387 -634.907456985641 0.000000189611 -634.907457489627 -0.000000503987 -634.907457732874 -0.000000243247 -634.907457753715 -0.000000020841 -634.907457755230 -0.000000001515 -634.907457755600 -0.000000000370 -634.907457755618 -0.000000000018 -634.907457755604 0.000000000014 -634.907457756 18 6.323527479996e+02 -3.420258697106e+03 1.182380601543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03774705e+00 -1.23338039e+00 -1.48248728e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009146946 -0.005753915 -0.017565011 0.015590059 0.024423031 0.062435513 -0.050034131 0.050311002 0.048264478 0.002948586 -0.004811540 -0.001376532 0.002215246 -0.002264603 -0.002779585 0.001740718 0.001500189 0.004928429 -0.002820963 -0.000924277 -0.012803377 -0.004899053 -0.001786505 -0.004707603 -0.018759655 -0.015935657 -0.044493552 0.002950041 0.007469948 -0.001103725 -0.002721158 -0.004801307 0.003182068 0.045917350 -0.045697567 -0.043081363 0.001964289 -0.010266618 -0.002482309 0.006345780 0.008819685 0.003030970 -0.003941309 0.005743684 0.005373997 0.002316021 0.000518540 0.003327812 -0.001922205 0.000510839 0.003685044 0.000630125 -0.000662083 -0.001034628 0.000366656 0.000683096 -0.001675856 -0.002242796 0.003966885 0.003983342 0.000412221 0.000944982 -0.005460124 -0.001103117 -0.003775097 -0.000803878 0.004684763 -0.001649463 0.002043491 -0.002952730 0.001934265 0.002835466 0.000620952 0.001699977 -0.004883086 0.005621371 -0.002099814 -0.002955371 -0.001332872 -0.002817216 0.004595142 -0.004609542 -0.001149263 -0.003021924 0.002826233 -0.000279375 0.000159362 0.005889924 0.000430921 0.004707541 0.004749837 -0.003158729 0.000981381 -0.000466064 -0.001051967 -0.005422738 -0.000837631 -0.000072049 0.002116626 0.062435513 0.015020634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.918186071338 -634.918206435521 -0.000020364183 -634.918206178779 0.000000256743 -634.918206475567 -0.000000296788 -634.918206481719 -0.000000006153 -634.918206482559 -0.000000000839 -634.918206482685 -0.000000000127 -634.918206482714 -0.000000000028 -634.918206482710 0.000000000004 -634.918206483 9 6.316249652224e+02 -3.390515131320e+03 1.168006576980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817800 -18.772994 -14.010664 -10.042388 -9.969512 -9.968414 -9.943527 -9.925790 -9.918281 -9.903910 -9.898362 -9.892764 -9.891081 -9.888158 -1.020389 -0.943482 -0.835141 -0.778299 -0.719255 -0.708719 -0.667306 -0.650791 -0.604939 -0.583674 -0.562807 -0.527840 -0.517817 -0.479277 -0.441353 -0.426221 -0.423455 -0.419592 -0.408932 -0.394916 -0.387304 -0.377903 -0.368220 -0.353218 -0.352570 -0.341649 -0.339746 -0.337812 -0.326924 -0.323876 -0.313767 -0.309884 -0.306027 -0.296410 -0.290737 -0.290116 -0.282656 -0.274578 -0.267973 -0.237264 -0.060050 -0.014467 -0.009854 0.038905 0.069620 0.074540 0.082311 0.094196 0.096123 0.111397 0.115186 0.116518 0.119797 0.123996 0.134214 0.137337 0.144331 0.145778 0.154172 0.159580 0.165265 0.169918 0.174128 0.182022 0.184408 0.185791 0.191621 0.199749 0.204468 0.208928 0.216003 0.223625 0.227792 0.242901 0.258440 0.264132 0.266495 0.270662 0.278863 0.287791 0.292097 0.301484 0.307033 0.323061 0.329569 0.351171 0.353985 0.368315 0.371289 0.381836 0.392012 0.398918 0.422105 0.424949 0.445637 0.451108 0.457084 0.464740 0.484866 0.503072 0.513362 0.527563 0.544600 0.545304 0.579843 0.596717 0.601456 0.664888 0.686448 0.697221 0.719831 0.755663 0.785520 0.788797 0.833659 0.851116 0.854796 0.884246 0.900721 0.916751 0.928556 0.946916 0.975362 0.992047 1.014386 1.028415 1.046505 1.061417 1.063251 1.070131 1.082206 1.095517 1.103747 1.106839 1.120636 1.124790 1.153127 1.189532 1.197048 1.203603 1.224797 1.254561 1.285639 1.304321 1.346199 1.389485 1.396810 1.464855 1.735594 1.760704 22.393667 22.481637 22.535164 22.577877 22.589898 22.603085 22.615681 22.650946 22.665552 22.676436 22.684936 31.503697 41.518731 41.560021 29.115498 29.116286 22.047666 15.955732 15.957198 15.959627 15.947669 15.959050 15.957591 15.956772 15.957649 15.956682 15.956114 15.957426 2.482210 2.814858 2.154423 1.503891 1.391749 1.498405 1.424969 1.432973 1.602600 1.346893 1.369998 1.459591 1.464077 1.431196 1.204008 1.442337 1.437935 1.022542 1.491483 1.384503 1.259414 1.083244 1.291214 1.201591 1.220763 1.102331 1.487886 1.314901 1.159933 1.207152 1.175449 1.453460 1.603723 1.662001 1.344869 1.294972 1.608259 1.526318 2.265748 2.387655 2.320808 1.906811 1.804839 2.038809 1.261564 1.138152 1.247065 1.213524 1.097624 1.312443 1.130498 1.365112 1.137554 1.241510 0.931167 1.276365 1.085465 1.140557 1.164885 1.183288 1.250224 1.197848 1.171921 1.200746 1.418765 1.173299 1.362282 1.397729 1.303542 1.353998 1.927934 1.266095 1.421830 1.429231 1.675418 1.481235 1.396822 1.285696 1.321249 1.614367 1.387644 1.784801 1.636214 1.634775 1.731035 1.775056 1.550125 2.013039 1.956900 1.933968 2.167030 2.390324 1.961653 2.179428 1.994217 2.204927 1.929036 1.859143 2.286027 2.083096 2.277781 1.986866 1.853801 2.000734 2.399548 2.091474 2.111952 2.089595 2.206621 2.136701 2.042748 2.398747 2.720788 2.662983 3.863218 2.711129 2.929810 2.804851 3.100468 2.829727 3.062660 3.018147 3.029877 2.883866 2.986386 3.049698 2.726949 2.677958 2.591191 2.606865 2.636586 2.624961 2.790964 2.771647 2.688405 2.775689 2.650814 2.896163 3.046121 2.608142 2.668185 2.695114 2.993531 2.840137 2.794126 3.579693 3.367059 3.086590 5.119871 5.391352 57.407334 57.406249 57.409818 57.411428 57.409107 57.382459 57.398008 57.380231 57.395451 57.392734 57.383471 80.059378 105.846708 105.838860 6.316249652225D+02 PT2953.500S 2018-03-24T14:11:59.000+01:00 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 33 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.266990 -0.164323 0.023832 -0.056140 0.265996 -0.401330 -0.444217 -0.778774 0.133113 -0.736741 -0.723338 -0.276774 -0.257961 -0.685202 0.229564 0.227980 0.233727 0.227826 0.225741 0.244250 0.227241 0.223170 0.233106 0.251801 0.222493 0.214866 0.226767 0.215416 0.230898 0.219802 0.227275 0.226938 0.259986 0.00000 -9.96841 -9.94353 -9.92579 -9.91828 -9.90391 -9.89836 -9.89276 -9.89108 -9.88816 -1.02039 -0.94348 -0.83514 -0.77830 -0.71926 -0.70872 -0.66731 -0.65079 -0.60494 -0.58367 -0.56281 -0.52784 -0.51782 -0.47928 -0.44135 -0.42622 -0.42345 -0.41959 -0.40893 -0.39492 -0.38730 -0.37790 -0.36822 -0.35322 -0.35257 -0.34165 -0.33975 -0.33781 -0.32692 -0.32388 -0.31377 -0.30988 -0.30603 -0.29641 -0.29074 -0.29012 -0.28266 -0.27458 -0.26797 -0.23726 -0.06005 -0.01447 -0.00985 0.03891 0.06962 0.07454 0.08231 0.09420 0.09612 0.11140 0.11519 0.11652 0.11980 0.12400 0.13421 0.13734 0.14433 0.14578 0.15417 0.15958 0.16527 0.16992 0.17413 0.18202 0.18441 0.18579 0.19162 0.19975 0.20447 0.20893 0.21600 0.22363 0.22779 0.24290 0.25844 0.26413 0.26650 0.27066 0.27886 0.28779 0.29210 0.30148 0.30703 0.32306 0.32957 0.35117 0.35399 0.36831 0.37129 0.38184 0.39201 0.39892 0.42210 0.42495 0.44564 0.45111 0.45708 0.46474 0.48487 0.50307 0.51336 0.52756 0.54460 0.54530 0.57984 0.59672 0.60146 0.66489 0.68645 0.69722 0.71983 0.75566 0.78552 0.78880 0.83366 0.85112 0.85480 0.88425 0.90072 0.91675 0.92856 0.94692 0.97536 0.99205 1.01439 1.02841 1.04651 1.06142 1.06325 1.07013 1.08221 1.09552 1.10375 1.10684 1.12064 1.12479 1.15313 1.18953 1.19705 1.20360 1.22480 1.25456 1.28564 1.30432 1.34620 1.38949 1.39681 1.46486 1.73559 1.76070 22.39367 22.48164 22.53516 22.57788 22.58990 22.60309 22.61568 22.65095 22.66555 22.67644 22.68494 31.50370 41.51873 41.56002 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|33 H 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0.69599 0.92228 0.95253 0.03873 0.13645 0.16599 1.17422 0.81440 0.72765 0.67651 0.89290 0.89524 0.93184 0.16455 0.16946 0.21720 0.51298 0.26047 0.51420 0.25905 0.51113 0.25827 0.51687 0.26247 0.51184 0.25858 0.50848 0.25056 0.51316 0.26345 0.51095 0.26169 0.51231 0.25765 0.50861 0.24403 0.51000 0.27098 0.51036 0.28037 0.51036 0.26661 0.51237 0.26881 0.51026 0.25219 0.51585 0.25980 0.50651 0.27125 0.50839 0.26573 0.50801 0.23970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.274744 -0.197243 -0.008379 -0.057813 0.246125 -0.391081 -0.430121 -0.768040 0.149096 -0.716212 -0.715348 -0.248203 -0.259772 -0.663976 0.226555 0.226749 0.230606 0.220661 0.229576 0.240967 0.223396 0.227359 0.230035 0.247365 0.219020 0.209278 0.223030 0.218822 0.237543 0.224343 0.222237 0.225881 0.252288 0.00000 1.13275376e+00 -1.29004455e+00 -1.49981289e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8792 -3.2790 -3.8121 5.7943 -80.4107 -88.1106 -90.8937 3.6211 3.0738 -7.8586 6.0610 -1.6389 -4.4221 3.6211 3.0738 -7.8586 40.5090 15.2486 16.4007 11.6524 -17.7789 1.2351 -4.0885 1.6402 0.0238 6.0012 -2039.1621 -1400.4811 -637.8743 -129.5160 27.9360 -109.2901 59.4059 -4.1750 57.2232 -608.0392 -485.8842 -335.6235 4.1639 16.3802 -33.0385 0 -634.9182065 4.119E-9 1.701E-5 4.5062151,-1.2185091,-3.287706,2.6922181,2.2853209,-5.8426481 C01 [X(C11H19N1O2)] 1.1327538 -1.2900445 -1.4998129 @ 0.000019428 0.000007810 0.000007876 0.000008920 -0.000001138 -0.000009627 0.000059176 -0.000051930 -0.000054246 -0.000000845 0.000009351 -0.000005202 0.000019856 -0.000024863 0.000052052 -0.000012495 0.000012101 -0.000008202 -0.000015869 -0.000000532 -0.000022231 -0.000001850 0.000000007 -0.000000153 -0.000042632 0.000008034 -0.000021792 0.000017592 0.000008259 0.000002675 -0.000013110 0.000007754 0.000004659 -0.000054330 0.000062263 0.000041980 -0.000016566 -0.000027432 0.000002034 0.000010972 -0.000000073 -0.000000411 -0.000002549 -0.000004706 0.000000854 0.000004188 0.000002192 -0.000003706 0.000000686 -0.000001057 0.000005141 0.000003098 -0.000009911 0.000000034 0.000000302 -0.000002069 0.000004223 0.000004875 0.000001385 0.000001224 0.000001226 0.000000375 0.000000936 0.000003169 0.000008948 -0.000002128 0.000005680 -0.000002893 -0.000000750 0.000005034 -0.000003959 -0.000006732 0.000002024 -0.000006445 -0.000003423 0.000000237 0.000004968 0.000004813 -0.000007900 0.000009106 0.000005594 0.000002121 -0.000001350 0.000008422 -0.000001291 0.000008818 0.000001673 -0.000002799 0.000002986 -0.000000873 0.000006119 -0.000001521 -0.000006027 -0.000001847 -0.000006017 0.000002008 -0.000000620 -0.000008461 -0.000000698 178.12319999999994 AuxInfo=1/0/N:11,10,14,8,6,7,13,12,4,9,5,3,2,1/CRV:8.2,10.3,12.1,13.1/rA:33OO1N1CCCCCC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s7;s6;s3s5;s1;s13;s4;s7;s7;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000280679 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,10,14,8,6,7,13,12,4,9,5,3,2,1/CRV:8.2,10.3,12.1,13.1/rA:33OO1N1CCCCCC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s7;s6;s3s5;s1;s13;s4;s7;s7;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12543.inp" -scrdir="/scratch/" chk=000280679-Freq.chk nprocshared=4 mem=3GB #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 000280679 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000466 0.000104 0.081749 0.025481 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.041413e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.9653440674 178 412 178 54 54 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:11,10,14,8,6,7,13,12,4,9,5,3,2,1/CRV:8.2,10.3,12.1,13.1/rA:33OO1N1CCCCCC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s7;s6;s3s5;s1;s13;s4;s7;s7;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331107 0.000000 4.821977 3.559744 0.000000 2.913675 3.563105 3.528262 0.000000 2.405375 2.505801 2.672361 1.592563 0.000000 3.459277 3.581471 3.810952 1.554304 2.591886 0.000000 2.897595 3.534852 3.499426 2.618333 1.573750 3.989347 0.000000 4.334290 4.910446 3.750933 1.545495 2.598547 2.567367 3.095316 0.000000 1.394677 1.248202 3.523246 2.560487 1.549469 2.979664 2.536833 3.944130 0.000000 3.467337 3.611402 3.825770 4.013188 2.614434 5.200051 1.542016 4.559394 3.004888 0.000000 4.490810 4.987642 5.217843 2.595754 3.987083 1.544268 5.201080 3.136797 4.349190 6.543154 0.000000 3.685750 2.802851 1.192301 2.513763 1.481305 3.043418 2.488473 3.035698 2.463390 3.067218 4.519960 0.000000 1.499348 2.770553 5.969676 4.308043 3.808611 4.532942 4.276563 5.782196 2.460315 4.513746 5.417119 4.922194 0.000000 2.495376 3.318373 6.493835 5.378642 4.522658 5.817302 4.597592 6.753929 3.215917 4.335085 6.837737 5.519571 1.530497 0.000000 2.513152 3.883062 4.526158 1.108524 2.160408 2.172343 2.773140 2.175814 2.732352 4.184721 2.796339 3.423793 3.851490 4.970218 0.000000 3.910682 4.441503 3.490175 2.854544 2.184045 4.301643 1.103843 2.735114 3.484734 2.172293 5.402559 2.694671 5.337369 5.696017 3.158841 0.000000 2.592027 3.949088 4.510940 2.752893 2.172099 4.178917 1.105289 3.322128 2.796338 2.187765 5.178952 3.419065 3.924990 4.285889 2.450755 1.785523 0.000000 2.926586 2.889073 4.101047 2.186555 2.734422 1.107977 4.195800 3.516608 2.497570 5.201064 2.164956 3.284410 3.729696 5.066647 2.530482 4.753299 4.333279 0.000000 4.217582 3.755253 3.186984 2.186013 2.871278 1.108161 4.335783 2.799578 3.409278 5.423824 2.183736 2.742965 5.283759 6.463884 3.088384 4.516254 4.769151 1.772184 0.000000 4.968725 5.055125 3.106549 2.201189 2.869555 2.859126 3.487238 1.105875 4.287270 4.766947 3.568236 2.726158 6.402793 7.319411 3.104533 2.996502 4.002538 3.834978 2.641499 0.000000 4.538220 5.352111 4.173860 2.213795 2.870657 3.538935 2.758526 1.103687 4.286909 4.206291 4.112526 3.433458 6.023935 6.821684 2.517922 2.142627 2.883431 4.375083 3.836315 1.790773 0.000000 4.962661 5.710727 4.697059 2.186685 3.557866 2.784998 4.093839 1.103554 4.742384 5.598654 2.761032 4.038929 6.333489 7.438163 2.536191 3.746391 4.135106 3.818623 3.106715 1.785359 1.773684 0.000000 2.997323 3.137581 4.339364 4.346446 2.913674 5.363412 2.204975 5.192556 2.697585 1.105011 6.716892 3.519769 3.744965 3.337246 4.383545 3.104168 2.540997 5.135416 5.676769 5.482538 4.961746 6.183250 0.000000 4.154412 3.668398 3.196126 4.369689 2.872741 5.401345 2.199687 4.809714 3.348934 1.104774 6.838423 2.753041 5.170430 4.999142 4.785011 2.548294 3.112625 5.430993 5.400526 4.762136 4.561914 5.902635 1.786918 0.000000 4.267399 4.679455 4.723301 4.799881 3.562773 6.115589 2.183968 5.142539 4.025451 1.104628 7.373114 4.040219 5.253070 4.903185 4.853498 2.490380 2.539883 6.183577 6.380233 5.397120 4.573015 6.143944 1.783911 1.785902 0.000000 4.269671 5.253333 5.941737 2.827412 4.253264 2.200549 5.275276 3.471025 4.478029 6.648112 1.106765 5.088066 5.099857 6.551953 2.573994 5.553722 5.019097 2.565128 3.110657 4.168265 4.257157 3.019147 6.747689 7.109727 7.400530 0.000000 5.102436 5.324995 5.729872 3.544950 4.768648 2.190846 6.108563 4.157385 4.908643 7.359069 1.105046 5.150666 5.815412 7.282466 3.780567 6.372984 6.131564 2.457727 2.549263 4.435951 5.174718 3.788679 7.446845 7.587398 8.254016 1.786156 0.000000 5.303628 5.788968 5.383788 2.931195 4.423614 2.210641 5.504216 2.889623 5.090627 6.925951 1.104287 4.808582 6.364698 7.733602 3.245398 5.484496 5.530401 3.099947 2.530076 3.213419 3.863849 2.222438 7.256468 7.173958 7.683881 1.788051 1.779347 0.000000 2.123603 2.467321 5.887281 4.533718 4.069077 4.399134 4.856515 6.070349 2.587360 5.088843 5.290108 4.953962 1.104154 2.189319 4.263435 5.892168 4.689548 3.423091 5.034564 6.571954 6.483204 6.595264 4.332055 5.562146 5.952907 5.107859 5.493419 6.310227 0.000000 2.054716 3.765690 6.787412 4.606901 4.434803 4.815755 4.830530 6.031811 3.282879 5.254734 5.414752 5.685492 1.101530 2.198365 3.924345 5.830019 4.262345 4.067929 5.712569 6.787388 6.250154 6.424931 4.560379 6.021902 5.889989 4.887146 5.811505 6.366220 1.810325 0.000000 3.447189 4.136240 7.478817 6.351560 5.573965 6.652467 5.701677 7.768201 4.195671 5.403655 7.576827 6.538272 2.166890 1.105800 5.898407 6.799187 5.353060 5.809960 7.315563 8.348939 7.870752 8.398390 4.372508 6.035198 5.926679 7.236411 7.920485 8.531140 2.552855 2.535140 0.000000 2.728837 3.989488 6.782622 5.489338 4.643921 6.186105 4.357338 6.726452 3.608855 4.049426 7.170158 5.757465 2.184617 1.103806 4.968332 5.407455 3.879141 5.585512 6.889108 7.368472 6.619611 7.417274 3.105351 4.878221 4.394158 6.801779 7.746428 7.980693 3.107454 2.554524 1.789071 0.000000 2.809668 2.842571 5.941339 5.462675 4.349176 5.888711 4.451270 6.801107 3.037472 3.914884 7.086112 5.094782 2.182349 1.102797 5.267056 5.538394 4.398904 5.148488 6.365141 7.215475 6.885833 7.597074 2.851646 4.382972 4.558882 6.965413 7.513113 7.950976 2.511289 3.111520 1.787221 1.798271 0.000000 C11H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:11,10,14,8,6,7,13,12,4,9,5,3,2,1/CRV:8.2,10.3,12.1,13.1/rA:33OO1N1CCCCCC3CCC2CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s7;s6;s3s5;s1;s13;s4;s7;s7;s6;s6;s8;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8001047 0.5247468 0.4145220 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= 7503 NPrTT= 37479 LenC2= 7102 LenP2D= 23659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.21D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -634.552219687392 -634.668626121233 -0.116406433841 -634.707222959596 -0.038596838364 -634.270380726493 0.436842233103 -634.888779933060 -0.618399206566 -634.914535503216 -0.025755570156 -634.917931776686 -0.003396273470 -634.918210842058 -0.000279065372 -634.918222631260 -0.000011789202 -634.918156991442 0.000065639818 -634.918157094973 -0.000000103531 -634.918157267715 -0.000000172742 -634.918157359964 -0.000000092248 -634.918157406972 -0.000000047009 -634.918157407745 -0.000000000773 -634.918157407779 -0.000000000034 -634.918157407847 -0.000000000068 -634.918157407841 0.000000000006 -634.918157408 18 6.316251168141e+02 -3.390515275554e+03 1.168006657265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783544. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 1.44D+02 4.14D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 3.69D+01 1.90D+00. 99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 2.34D-01 4.72D-02. 99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 9.08D-05 8.10D-04. 47 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 6.20D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 3.47D-13 5.04D-08. 1 vectors produced by pass 6 Test12= 6.70D-15 1.00D-09 XBig12= 2.28D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.728 -4.344 127.560 -3.857 5.309 116.467 197.413 -20.607 197.359 -11.592 29.221 232.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1791.700S 2018-03-24T14:19:34.000+01:00 -18.81779 -18.77300 -14.01066 -10.04239 -9.96952 -9.96841 -9.94353 -9.92578 -9.91830 -9.90391 -9.89834 -9.89277 -9.89107 -9.88815 -1.02039 -0.94348 -0.83514 -0.77830 -0.71925 -0.70872 -0.66731 -0.65079 -0.60494 -0.58367 -0.56281 -0.52784 -0.51781 -0.47928 -0.44135 -0.42621 -0.42345 -0.41959 -0.40893 -0.39492 -0.38731 -0.37790 -0.36822 -0.35322 -0.35257 -0.34165 -0.33974 -0.33781 -0.32693 -0.32388 -0.31377 -0.30988 -0.30603 -0.29641 -0.29073 -0.29011 -0.28265 -0.27458 -0.26797 -0.23727 -0.06006 -0.01446 -0.00986 0.03891 0.06962 0.07455 0.08231 0.09420 0.09612 0.11140 0.11519 0.11652 0.11980 0.12400 0.13424 0.13734 0.14433 0.14579 0.15418 0.15959 0.16526 0.16991 0.17413 0.18203 0.18441 0.18580 0.19163 0.19975 0.20447 0.20893 0.21600 0.22363 0.22779 0.24292 0.25844 0.26414 0.26650 0.27065 0.27887 0.28779 0.29210 0.30148 0.30704 0.32305 0.32957 0.35118 0.35399 0.36830 0.37127 0.38182 0.39202 0.39892 0.42211 0.42496 0.44564 0.45113 0.45708 0.46476 0.48486 0.50307 0.51336 0.52755 0.54460 0.54527 0.57984 0.59672 0.60145 0.66491 0.68649 0.69721 0.71987 0.75569 0.78551 0.78880 0.83366 0.85111 0.85481 0.88424 0.90074 0.91677 0.92856 0.94691 0.97536 0.99205 1.01438 1.02843 1.04650 1.06141 1.06325 1.07013 1.08220 1.09552 1.10373 1.10684 1.12064 1.12479 1.15313 1.18952 1.19705 1.20361 1.22481 1.25456 1.28565 1.30432 1.34621 1.38947 1.39680 1.46484 1.73558 1.76071 22.39366 22.48164 22.53516 22.57787 22.58989 22.60309 22.61569 22.65093 22.66556 22.67644 22.68493 31.50369 41.51874 41.56002 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.274714 -0.197198 -0.008397 -0.057406 0.246192 -0.391314 -0.430342 -0.767994 0.148827 -0.716090 -0.715171 -0.248193 -0.259532 -0.664170 0.226496 0.226836 0.230676 0.220688 0.229560 0.240914 0.223378 0.227287 0.230056 0.247331 0.219002 0.209210 0.223013 0.218741 0.237493 0.224285 0.222270 0.225923 0.252344 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 O O N C C C C C C C C C C C -0.274714 -0.197198 -0.008397 0.169089 0.246192 0.058934 0.027170 -0.076415 0.148827 -0.019701 -0.064207 -0.248193 0.202246 0.036366 0.00000 7.63933274e-01 -1.15282972e+00 -1.81236626e+00 1.37728220e+02 -4.34361662e+00 1.27560256e+02 -3.85723670e+00 5.30855968e+00 1.16466591e+02 -22.5601 -14.5485 -0.0008 -0.0005 -0.0004 8.5801 29.7393 48.1510 56.7504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4963 47.9391 56.3921 74.7012 80.5351 102.1336 111.9820 136.8051 150.2053 162.6935 178.3998 193.8643 220.9786 235.7514 255.6322 291.8115 316.8927 322.4852 331.6330 377.1757 403.5710 419.9617 451.8153 467.2201 575.7593 646.3742 696.7238 720.6484 768.8345 772.6453 810.4644 816.9694 835.0082 926.4008 942.8721 950.0268 973.5867 996.5824 1012.7780 1042.4974 1062.2268 1080.0458 1088.9140 1097.0151 1112.5330 1151.7365 1156.2467 1170.5234 1202.7460 1259.9712 1273.3493 1277.0735 1311.9016 1320.6571 1331.5456 1351.0793 1353.7414 1389.1412 1390.1057 1397.4635 1402.1199 1454.9013 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