Gaussian 09 GINC-KIMIK2034 CBGUSER 000232665 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s5;s5;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5404.inp" -scrdir="/scratch/" chk=000232665.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 000232665 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 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 6 29 11 30 12 31 5 7 8 6 9 10 13 14 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 28 1.4331 0.9814 1.4346 0.9752 1.4405 0.9756 1.5038 1.4928 1.4829 1.5611 1.5379 1.5433 1.1038 1.1061 1.5418 1.1121 1.1091 1.5399 1.1143 1.1157 1.1 1.0987 1.0926 1.096 1.096 1.0971 1.1022 1.1059 1.1025 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 12 5 5 7 4 4 4 6 6 9 1 1 1 5 5 13 4 4 4 11 11 15 4 4 4 12 12 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 2 7 7 25 3 3 3 8 8 27 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 31 7 8 8 6 9 10 9 10 10 5 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 110.2257 110.8136 110.1502 114.3342 117.6257 112.0721 108.1464 114.5548 107.241 108.8787 108.1476 109.6853 110.7858 109.3547 102.3308 111.5759 112.5312 109.8636 107.0048 112.4233 112.9884 109.0641 110.0281 105.3099 116.6443 109.5459 107.8477 108.7555 108.9358 104.4149 110.0468 111.9362 112.5363 106.3456 107.6379 108.0559 112.1601 110.945 111.2139 107.0423 106.9584 108.3044 109.3031 110.0949 103.1673 112.4654 112.0041 109.4071 103.3496 109.154 109.4675 112.7513 112.256 109.6343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 31 31 31 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 11 11 11 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 13 14 7 25 26 8 27 28 6 9 10 6 9 10 11 15 16 11 15 16 12 17 18 12 17 18 1 13 14 1 13 14 1 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 -61.8474 61.5353 177.9859 -70.6546 53.3508 170.0277 178.0293 -61.7594 58.2441 -178.3912 60.0014 -61.9742 47.0081 -74.5993 163.4251 119.235 -0.4804 -119.5149 -103.666 136.6186 17.584 68.0597 -55.9859 -169.0544 -67.5079 168.4465 55.3779 176.3588 54.2656 -69.7645 -58.5939 179.3128 55.2827 60.5316 -61.5616 174.4083 174.475 56.446 -65.4837 53.2692 -64.7598 173.3105 -64.8916 177.0794 55.1497 69.6658 -170.6819 -50.0646 -173.918 -54.2657 66.3516 -55.3043 64.348 -175.0347 -178.4437 58.9564 -64.7486 -56.5922 -179.1922 57.1028 58.4518 -64.1481 172.1469 -172.6952 69.5824 -54.8417 -48.2465 -165.9689 69.6071 64.9845 -52.7379 -177.1619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5819 LenP2D= 19773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.46D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00232 0.00254 0.00264 0.00341 0.00456 0.00523 0.00730 0.00950 0.01221 0.01251 0.01789 0.03667 0.04083 0.04753 0.04841 0.04944 0.05279 0.05377 0.05402 0.05431 0.05462 0.05495 0.05589 0.05664 0.05724 0.05853 0.06282 0.06618 0.09133 0.09739 0.10847 0.11686 0.11804 0.12649 0.12902 0.13349 0.13930 0.13951 0.14447 0.15659 0.15770 0.15908 0.15978 0.16020 0.16051 0.16075 0.16154 0.16513 0.16701 0.20540 0.21787 0.22311 0.22562 0.23456 0.25036 0.26615 0.27842 0.28161 0.28691 0.28863 0.30066 0.31910 0.32183 0.32354 0.32493 0.32709 0.32801 0.32987 0.33067 0.33258 0.33342 0.33450 0.33593 0.33696 0.33938 0.34040 0.34230 0.34400 0.34826 0.37445 0.39735 0.40348 0.41490 0.51010 0.51926 0.52319 RFO step: Lambda=-1.18390030D-07. 1 2 0.00094576 0.00000065 0.00000051 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.77340 1.87029 2.78428 1.87200 2.78261 1.87014 2.83249 2.79210 2.78889 2.95405 2.94771 2.93554 2.09811 2.08418 2.92411 2.08833 2.10505 2.92924 2.08549 2.09135 2.08771 2.08690 2.08919 2.08499 2.08980 2.09015 2.09896 2.08087 2.10093 2.09810 1.90166 1.90243 1.91750 2.05470 2.10862 1.98999 1.88848 1.98686 1.90001 1.90143 1.88077 1.90352 1.96749 1.93946 1.81167 1.90135 1.93605 1.90613 1.95020 1.94636 1.93298 1.89146 1.89531 1.84358 2.03862 1.93744 1.88082 1.89641 1.85474 1.84419 1.91603 1.94097 1.94296 1.88399 1.89074 1.88739 1.94738 1.93155 1.93068 1.85998 1.88047 1.91169 1.95467 1.94438 1.82864 1.91972 1.92316 1.89042 1.83692 1.93716 1.93305 1.92249 1.93982 1.89452 -1.26919 0.87094 2.91767 -1.13500 1.02339 3.06364 3.01517 -1.18854 0.91717 -3.05865 1.10816 -1.01923 0.63983 -1.47654 2.67926 1.99057 -0.12938 -2.17714 -1.67112 2.49212 0.44436 1.23278 -0.95421 -2.96588 -1.37105 2.72514 0.71348 3.03116 0.86982 -1.22887 -1.08361 3.03824 0.93955 0.97935 -1.18199 3.00251 3.02008 0.93631 -1.16964 0.91094 -1.17283 3.00440 -1.13765 3.06176 0.95581 1.00171 3.06969 -1.09147 3.04604 -1.16916 0.95287 -1.17552 0.89245 3.01448 3.13646 0.96428 -1.11862 -0.99534 3.11567 1.03276 0.99928 -1.17289 3.02739 2.88505 0.79582 -1.30460 -1.19069 3.00326 0.90284 0.78660 -1.30263 2.88013 -0.00001 0.00000 0.00004 0.00001 0.00010 0.00001 0.00000 0.00003 -0.00007 -0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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0.00082 -0.00082 -0.00075 -0.00081 0.00168 0.00194 0.00194 -0.00057 -0.00062 -0.00060 -0.00033 -0.00038 -0.00036 -0.00023 -0.00018 -0.00017 -0.00046 -0.00040 -0.00039 -0.00092 -0.00073 -0.00086 -0.00074 -0.00055 -0.00068 -0.00034 -0.00045 -0.00035 -0.00043 -0.00054 -0.00044 -0.00025 -0.00036 -0.00026 0.00042 0.00044 0.00046 0.00053 0.00056 0.00057 0.00035 0.00037 0.00039 -0.00034 -0.00056 -0.00045 -0.00049 -0.00071 -0.00060 -0.00024 -0.00046 -0.00035 -0.00005 -0.00010 -0.00003 -0.00016 -0.00022 -0.00014 0.00005 0.00000 0.00007 0.00064 0.00054 0.00041 0.00067 0.00057 0.00045 0.00064 0.00054 0.00041 -0.00006 -0.00001 0.00005 0.00000 0.00023 0.00001 0.00009 0.00016 -0.00002 -0.00010 -0.00018 0.00008 0.00002 0.00002 -0.00015 -0.00001 -0.00004 0.00014 -0.00006 0.00005 0.00002 0.00003 0.00004 0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00001 -0.00010 0.00013 0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00003 -0.00004 0.00010 0.00013 0.00008 -0.00010 -0.00008 0.00000 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0.00087 0.00089 0.00057 0.00065 0.00067 -0.00030 -0.00055 -0.00033 -0.00053 -0.00078 -0.00056 -0.00021 -0.00046 -0.00024 -0.00068 -0.00064 -0.00059 -0.00096 -0.00092 -0.00086 -0.00071 -0.00067 -0.00061 0.00030 0.00027 0.00007 0.00005 0.00003 -0.00018 -0.00018 -0.00021 -0.00041 2.77333 1.87030 2.78441 1.87200 2.78296 1.87016 2.83262 2.79231 2.78873 2.95394 2.94748 2.93566 2.09814 2.08419 2.92392 2.08827 2.10498 2.92928 2.08548 2.09138 2.08774 2.08691 2.08921 2.08501 2.08985 2.09010 2.09896 2.08088 2.10088 2.09812 1.90163 1.90244 1.91738 2.05490 2.10855 1.98988 1.88830 1.98675 1.89994 1.90162 1.88079 1.90366 1.96771 1.93959 1.81151 1.90124 1.93604 1.90605 1.94996 1.94628 1.93299 1.89144 1.89557 1.84370 2.03868 1.93740 1.88112 1.89615 1.85482 1.84405 1.91631 1.94100 1.94287 1.88376 1.89073 1.88741 1.94732 1.93166 1.93059 1.85976 1.88058 1.91185 1.95480 1.94427 1.82869 1.91972 1.92309 1.89041 1.83694 1.93706 1.93287 1.92274 1.93978 1.89457 -1.26714 0.87311 2.91972 -1.13628 1.02213 3.06234 3.01595 -1.18750 0.91808 -3.05864 1.10813 -1.01933 0.63982 -1.47659 2.67914 1.99025 -0.12944 -2.17729 -1.67141 2.49209 0.44423 1.23152 -0.95511 -2.96676 -1.37242 2.72413 0.71248 3.03073 0.86916 -1.22936 -1.08417 3.03744 0.93893 0.97909 -1.18249 3.00218 3.02070 0.93702 -1.16891 0.91173 -1.17196 3.00529 -1.13708 3.06242 0.95648 1.00141 3.06914 -1.09180 3.04551 -1.16994 0.95230 -1.17574 0.89199 3.01424 3.13578 0.96364 -1.11921 -0.99631 3.11474 1.03190 0.99857 -1.17356 3.02678 2.88535 0.79609 -1.30454 -1.19063 3.00329 0.90266 0.78642 -1.30285 2.87971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000018 0.004628 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.399956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 6 29 11 30 12 31 5 7 8 6 9 10 13 14 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 28 1.4676 0.9897 1.4734 0.9906 1.4725 0.9896 1.4989 1.4775 1.4758 1.5632 1.5599 1.5534 1.1103 1.1029 1.5474 1.1051 1.1139 1.5501 1.1036 1.1067 1.1048 1.1043 1.1056 1.1033 1.1059 1.1061 1.1107 1.1011 1.1118 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 11 12 5 5 7 4 4 4 6 6 9 1 1 1 5 5 13 4 4 4 11 11 15 4 4 4 12 12 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 2 7 7 25 3 3 3 8 8 27 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 31 7 8 8 6 9 10 9 10 10 5 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 108.9571 109.0012 109.8649 117.7255 120.8153 114.018 108.2017 113.8389 108.8623 108.9438 107.7602 109.0634 112.7289 111.1227 103.8008 108.9391 110.9276 109.2133 111.7384 111.5182 110.7515 108.3727 108.5934 105.6296 116.8045 111.0072 107.7633 108.6564 106.2685 105.6644 109.7806 111.2092 111.3236 107.9449 108.3317 108.1394 111.5768 110.6697 110.6199 106.5691 107.7431 109.5316 111.9944 111.4046 104.7733 109.9917 110.1888 108.313 105.2476 110.9911 110.7556 110.1505 111.1437 108.548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 29 30 30 30 31 31 31 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 1 1 1 2 2 2 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 11 11 11 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 13 14 7 25 26 8 27 28 6 9 10 6 9 10 11 15 16 11 15 16 12 17 18 12 17 18 1 13 14 1 13 14 1 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 -72.7191 49.9011 167.1703 -65.0309 58.636 175.5334 172.7566 -68.0983 52.5499 -175.2479 63.4932 -58.3976 36.6597 -84.5992 153.51 114.051 -7.4128 -124.7407 -95.748 142.7882 25.4602 70.6329 -54.6724 -169.9323 -78.5556 156.139 40.8792 173.6725 49.837 -70.4091 -62.0863 174.0782 53.8321 56.1127 -67.7228 172.0311 173.0381 53.6467 -67.0155 52.1932 -67.1981 172.1397 -65.1825 175.4261 54.764 57.3938 175.8802 -62.5365 174.5254 -66.9882 54.5951 -67.3526 51.1338 172.7172 179.7059 55.2493 -64.0923 -57.0289 178.5146 59.1729 57.2546 -67.2019 173.4565 165.3015 45.597 -74.7484 -68.2215 172.0741 51.7287 45.069 -74.6354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,11,12,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s5;s5;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.077184 0.000000 5.588820 6.397878 0.000000 3.755001 3.708198 3.720958 0.000000 2.465447 4.707405 4.426403 1.503822 0.000000 1.433060 6.015228 4.435670 2.482085 1.561081 0.000000 4.974352 2.428490 4.406591 1.492845 2.517972 3.856373 0.000000 4.287982 4.561383 2.338939 1.482932 2.555133 2.904913 2.468084 0.000000 2.910595 5.334017 4.513880 2.559098 1.537945 2.521094 3.084039 3.273983 0.000000 2.918353 4.517572 5.901685 2.453385 1.543321 2.513884 2.962510 3.824616 2.519164 0.000000 5.852099 1.434568 5.430578 2.439695 3.549072 4.709280 1.541832 3.357818 4.449824 3.506599 0.000000 4.819928 5.302204 1.440509 2.572630 3.246649 3.656387 3.135075 1.539881 3.237685 4.689553 4.362757 0.000000 2.078594 6.022970 4.805118 2.704315 2.218715 1.103815 4.119692 3.091489 3.497553 2.786003 4.633776 4.183357 0.000000 1.988474 6.545422 3.667245 2.845076 2.232399 1.106062 4.245269 2.707518 2.762414 3.500859 5.247537 3.133402 1.808716 0.000000 4.954499 2.651747 5.145391 2.175267 2.559702 4.092174 1.112066 3.334802 2.755969 2.681740 2.175778 3.757723 4.519437 4.589654 0.000000 5.694793 2.680110 3.958025 2.179923 3.283138 4.534256 1.109134 2.534255 3.514125 3.981270 2.186040 2.747057 4.879505 4.687815 1.765847 0.000000 3.883702 5.466561 2.466669 2.132249 2.798337 2.508839 3.421073 1.114317 3.671054 4.072169 4.152362 2.171720 2.503460 2.132219 4.230424 3.632065 0.000000 5.284454 4.242894 2.611582 2.111408 3.470310 3.864319 2.657920 1.115698 4.277249 4.522457 3.119973 2.175098 3.822969 3.725008 3.711480 2.550164 1.762236 0.000000 2.500884 6.262804 5.315604 3.493428 2.176051 2.698334 4.106025 4.205122 1.100033 2.798891 5.381205 4.159479 3.734380 2.984432 3.672560 4.601966 4.405119 5.254184 0.000000 3.340407 5.785717 3.697577 2.826744 2.198806 2.820678 3.421561 3.019101 1.098653 3.492899 4.895511 2.526885 3.830187 2.613716 3.315897 3.547113 3.399357 4.055865 1.759931 0.000000 3.882044 4.853552 5.038289 2.899745 2.201584 3.495928 2.863295 3.772641 1.092558 2.754521 4.236777 3.649478 4.373658 3.811689 2.204446 3.214428 4.402206 4.626945 1.769767 1.773359 0.000000 3.891382 3.924631 6.316285 2.802093 2.204345 3.491920 2.724221 4.258724 2.752906 1.096014 3.217353 4.986898 3.825743 4.380666 2.102790 3.715937 4.741828 4.851523 3.132195 3.768588 2.534768 0.000000 2.531109 5.542208 6.594719 3.417629 2.189131 2.708784 4.008690 4.673254 2.807009 1.095979 4.589588 5.423318 3.061290 3.723724 3.608416 4.981724 4.770598 5.470136 2.640191 3.827514 3.132451 1.762530 0.000000 3.371050 4.382203 6.199762 2.629861 2.193389 2.813822 3.193235 3.959973 3.483917 1.097141 3.271661 5.106414 2.637920 3.852518 3.176170 4.281981 4.097572 4.462813 3.819495 4.352258 3.756660 1.762508 1.777688 0.000000 6.212578 2.087867 5.168411 2.708077 4.042162 4.938826 2.211493 3.203864 5.076429 4.203760 1.102152 4.346884 4.695036 5.358278 3.113562 2.585845 3.891992 2.639376 6.036641 5.370773 5.025082 4.128997 5.286630 3.810971 0.000000 5.586621 2.000923 6.164189 2.750583 3.510729 4.592915 2.208590 3.921023 4.582004 3.023705 1.105867 5.071915 4.399128 5.327447 2.522893 3.116249 4.526089 3.833629 5.359944 5.223210 4.419741 2.751363 4.035487 2.561154 1.802129 0.000000 5.658086 4.876183 2.081493 2.962053 3.786543 4.519102 2.972438 2.213530 3.603293 5.079444 4.204542 1.102457 5.057050 4.131616 3.532506 2.233439 3.103520 2.503805 4.608971 2.955396 3.691604 5.146149 5.889751 5.533360 4.257023 5.066736 0.000000 4.222803 5.863395 2.090590 2.852088 2.978276 3.306329 3.525734 2.212589 2.563973 4.480011 4.921529 1.109251 4.078121 2.701377 3.869541 3.301768 2.605153 3.118291 3.333699 1.632157 3.108582 4.819348 5.030930 5.085132 5.089993 5.492858 1.807672 0.000000 0.981420 6.979260 6.364335 4.009090 2.668654 1.997324 5.093095 4.808327 3.245362 2.555709 5.808053 5.486777 2.364366 2.835293 4.959491 5.944139 4.493033 5.735356 2.776797 3.920886 4.047445 3.519396 1.899858 2.933141 6.255065 5.370039 6.240361 4.950787 0.000000 7.610171 0.975189 6.172315 4.038129 5.178901 6.471524 2.705027 4.618394 5.678032 5.226594 2.000792 5.171734 6.527170 6.862703 3.056597 2.545599 5.598972 4.168463 6.678154 5.966167 5.177842 4.667511 6.273265 5.163284 2.332471 2.838468 4.589469 5.835442 7.615611 0.000000 6.148661 7.059599 0.975579 4.508713 5.088592 5.122523 5.074758 3.220621 4.912554 6.594453 6.197287 1.998760 5.607592 4.277286 5.706898 4.508146 3.386428 3.518554 5.652235 3.961995 5.380559 6.956308 7.232821 6.994478 5.996996 6.972080 2.364970 2.351763 6.969709 6.765218 0.000000 0.8667552 0.6644909 0.4323256 -9.94125 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2.191631 3.138667 5.120297 4.189032 1.110719 4.371216 4.541758 5.337655 3.091222 2.561059 3.724915 2.536637 6.069310 5.399351 5.079907 3.950827 5.292386 3.942729 0.000000 5.610053 2.052019 6.074627 2.799284 3.523959 4.611536 2.186999 3.894243 4.607415 3.039984 1.101148 5.144181 4.369064 5.346377 2.497206 3.092103 4.424463 3.762200 5.387232 5.230347 4.419975 2.556567 4.059210 2.791703 1.792991 0.000000 5.427333 5.060562 2.139422 2.766446 3.544132 4.215241 2.966941 2.196844 3.377239 4.903018 4.290212 1.111767 4.685551 3.781551 3.451558 2.340415 3.093655 2.581072 4.365271 2.665197 3.576014 4.993158 5.630823 5.449752 4.373864 5.067780 0.000000 4.291317 6.301073 2.135334 2.988928 3.225882 3.219524 3.911797 2.208397 3.106091 4.776405 5.223930 1.110265 3.790891 2.419419 4.370891 3.721704 2.476062 3.071925 3.792120 2.235366 3.811332 5.241694 5.308704 5.268400 5.224409 5.750644 1.803888 0.000000 0.989712 7.166870 6.728306 4.085605 2.807172 2.019201 5.226641 4.824219 3.498499 2.663080 5.888298 5.578636 2.343658 2.861821 5.189790 6.098148 4.464740 5.739825 3.070356 4.174267 4.305204 3.725795 2.220164 2.726108 6.206072 5.404772 6.079412 5.111989 0.000000 7.708719 0.990617 5.915413 4.076839 5.238899 6.511536 2.728354 4.625832 5.772435 5.323251 2.025485 5.298231 6.469432 6.883027 3.062774 2.534212 5.543296 4.070685 6.787826 6.009103 5.282855 4.637929 6.319415 5.448216 2.404998 2.883083 4.774594 6.205783 7.764441 0.000000 6.525571 7.021084 0.989637 4.554551 5.320509 5.333591 5.111922 3.282855 5.331778 6.807381 6.155619 2.034197 5.596610 4.523395 5.807188 4.492235 3.558212 3.425281 6.117954 4.435113 5.820014 7.133769 7.502462 7.149561 5.848620 6.948030 2.468596 2.370408 7.317456 6.622241 0.000000 0.8218356 0.6484439 0.4159665 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5790 LenP2D= 19650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.47D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -595.536483830636 -595.603457789659 -0.066973959023 -595.824743220620 -0.221285430961 -595.833336087546 -0.008592866926 -595.837254320097 -0.003918232551 -595.837352956765 -0.000098636668 -595.837359652669 -0.000006695904 -595.837233797421 0.000125855248 -595.837234099943 -0.000000302522 -595.837234127306 -0.000000027363 -595.837234175727 -0.000000048421 -595.837234177672 -0.000000001945 -595.837234177844 -0.000000000171 -595.837234177845 -0.000000000001 -595.837234177838 0.000000000007 -595.837234178 15 5.934037476603e+02 -3.010080026842e+03 1.012302895891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41872594e-01 3.99694851e-01 -6.99946831e-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 8 8 8 7 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 0.024221860 -0.000704497 -0.006801231 -0.018531502 -0.021794729 -0.008235733 -0.001150347 0.014229908 0.015919355 -0.000518540 0.006838719 -0.012239979 -0.005917897 0.003449354 0.011986456 -0.003728033 0.005284923 -0.001226871 0.006317125 -0.006986165 0.014007322 0.000908592 -0.007720369 0.009015969 0.009016840 0.001585000 -0.006281167 -0.000959038 -0.001029275 0.002203575 0.004701316 -0.003093848 -0.005087048 0.004752009 0.001750482 0.000898229 -0.008135047 0.001144262 0.003349763 -0.005277537 -0.001621935 0.001124587 -0.001384213 0.001864922 0.005148889 -0.000799395 0.002127481 0.001737497 -0.003917997 -0.000169226 -0.006597113 0.003461036 0.000201712 -0.004696238 0.003061874 -0.002209167 -0.000344165 0.001793702 -0.002000833 -0.001591924 -0.006157877 -0.003731597 -0.004280324 -0.001836208 -0.001956075 -0.004328766 0.005043762 -0.004331351 -0.004192469 -0.000517369 0.001184370 0.005573598 0.005093523 0.005131238 0.004627430 0.004167978 0.006717426 0.000436946 -0.002978275 -0.006795877 -0.004575827 -0.004656509 -0.000413410 0.002928097 0.001486875 -0.006099399 0.002204924 -0.007927100 0.008801110 -0.003502243 0.000366391 0.010346846 -0.007181540 0.024221860 0.006643886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.852384779268 -595.852398360335 -0.000013581067 -595.852397598268 0.000000762067 -595.852398815855 -0.000001217587 -595.852398819745 -0.000000003890 -595.852398822188 -0.000000002442 -595.852398822293 -0.000000000106 -595.852398822283 0.000000000010 -595.852398822 8 5.929395507601e+02 -2.988050978383e+03 1.001564335870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 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 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 -18.764059 -18.762864 -18.756398 -13.990461 -9.945723 -9.945483 -9.943960 -9.935627 -9.922895 -9.922803 -9.888986 -9.880128 -0.930157 -0.928750 -0.921160 -0.839206 -0.718553 -0.684982 -0.634928 -0.622392 -0.616852 -0.567188 -0.549477 -0.491035 -0.467297 -0.458470 -0.448739 -0.437270 -0.414950 -0.404903 -0.392478 -0.391137 -0.377266 -0.367704 -0.349664 -0.345084 -0.340431 -0.332795 -0.318879 -0.308463 -0.306976 -0.299357 -0.283359 -0.276557 -0.271953 -0.224672 -0.223536 -0.216845 -0.159267 0.026250 0.032722 0.039569 0.066179 0.083772 0.092082 0.100177 0.106785 0.109479 0.111770 0.124408 0.127660 0.136322 0.144436 0.148320 0.152109 0.154807 0.160537 0.171277 0.176467 0.186578 0.190532 0.205161 0.206477 0.214172 0.221231 0.229434 0.247230 0.248376 0.274800 0.282119 0.286388 0.292737 0.316337 0.319896 0.327756 0.333523 0.343426 0.358995 0.361568 0.385156 0.392665 0.406274 0.416139 0.418435 0.426706 0.439008 0.460351 0.470796 0.487020 0.497673 0.536369 0.551760 0.594069 0.644411 0.647343 0.665565 0.692995 0.721772 0.757563 0.778869 0.809327 0.825455 0.847226 0.866731 0.871730 0.882045 0.901884 0.919298 0.933727 0.946593 0.957029 0.968099 0.986597 0.996337 1.019881 1.050222 1.077349 1.098462 1.108107 1.125026 1.135487 1.139569 1.161798 1.170747 1.185190 1.202163 1.244516 1.256412 1.280909 1.314651 1.360939 1.434812 1.518117 1.643448 1.658221 1.687047 22.457207 22.500081 22.515046 22.602769 22.613749 22.640048 22.653087 22.665734 31.548656 41.478321 41.481556 41.504853 29.119143 29.118653 29.119256 22.049633 15.961998 15.960025 15.958658 15.959566 15.957924 15.957936 15.955822 15.955974 2.528840 2.547772 2.543234 1.738593 1.511228 1.542769 1.659603 1.424839 1.473944 1.541223 1.520593 1.447910 1.495660 1.119857 1.409881 1.459385 1.315977 1.194609 1.288762 1.259082 1.251677 1.347226 1.363388 1.192517 1.221580 1.152755 1.317650 1.333352 1.413907 1.534420 1.956284 1.886769 1.955056 2.209143 2.169501 2.224377 1.841823 1.557232 1.452077 1.424954 1.297169 1.519670 1.335083 1.216135 1.152069 1.432499 1.462719 1.198664 1.175727 1.390307 1.726536 1.595924 1.237480 1.396857 1.388298 1.422773 1.193945 1.306481 1.427522 1.510715 1.615309 1.232367 1.441219 1.479369 1.653086 1.620108 1.584135 1.719518 1.206779 1.222925 1.781604 1.407990 1.271354 1.904586 1.865213 2.201753 1.898394 1.934048 1.957290 1.851387 2.527283 2.280421 2.164802 2.413386 2.205432 1.989681 1.905696 2.009095 1.948900 2.053296 2.041276 2.487658 2.547705 2.346216 2.366228 2.549131 2.659787 2.680623 2.696149 2.603559 2.971618 2.803670 3.089150 3.029872 2.997685 2.879344 2.921497 2.888847 2.902213 2.985202 2.703830 2.995224 2.670906 2.593581 2.686002 2.707218 2.610365 2.741430 2.722453 2.671751 2.632602 2.641439 2.660338 2.737328 2.706490 2.750005 2.831470 2.863780 3.127323 3.288426 4.043937 4.495299 4.643691 4.892589 57.411773 57.404080 57.408133 57.395175 57.378590 57.393768 57.389564 57.384633 80.069960 105.852214 105.851187 105.848444 5.929395507601D+02 PT1826.700S 2017-12-20T00:22:55.000+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 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5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|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 1.13236 0.85946 0.94711 0.90843 1.07604 1.06053 1.29826 0.37413 0.27983 0.50227 1.13237 0.85949 0.94779 0.90772 1.04320 1.11857 1.26901 0.29362 0.38500 0.48096 1.13236 0.85949 0.94457 0.91844 1.30555 0.96416 1.16350 0.51008 0.21313 0.44194 1.15921 0.83117 0.80641 0.74514 0.89312 0.96858 1.19186 0.05470 0.14382 0.35388 1.17449 0.81404 0.73778 0.45064 0.79089 0.86029 0.86528 -0.02014 0.00105 0.00649 1.17443 0.81410 0.73978 0.65612 0.74240 0.90640 0.92686 0.07672 0.18130 0.19792 1.17434 0.81419 0.73524 0.62488 0.82791 0.91650 0.88797 0.10187 0.15149 0.15513 1.17433 0.81419 0.73385 0.63886 0.96058 0.78725 0.88681 0.22581 0.06242 0.14314 1.17426 0.81426 0.72404 0.70108 0.92734 0.91396 0.86488 0.21856 0.22437 0.14396 1.17426 0.81424 0.72350 0.70997 0.92144 0.86477 0.92049 0.25056 0.13572 0.23976 1.17448 0.81418 0.74919 0.59530 0.75910 0.92772 0.87946 0.09483 0.21146 0.12134 1.17446 0.81425 0.74785 0.60021 0.91743 0.75443 0.89753 0.21181 0.05338 0.15035 0.51417 0.27460 0.51900 0.25580 0.51565 0.26049 0.51563 0.28762 0.51774 0.23633 0.51314 0.25572 0.50676 0.24884 0.51428 0.27192 0.51168 0.28223 0.51249 0.25058 0.51008 0.27869 0.50956 0.26799 0.51465 0.29207 0.51813 0.24853 0.51553 0.28943 0.51755 0.29053 0.48989 0.16819 0.49140 0.17675 0.48926 0.16614 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 O O O N 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 -0.438424 -0.437730 -0.453210 -0.147881 0.319211 -0.416045 -0.389509 -0.427245 -0.706696 -0.754716 -0.327027 -0.321698 0.211228 0.225199 0.223854 0.196751 0.245934 0.231145 0.244401 0.213806 0.206095 0.236928 0.211230 0.222446 0.193286 0.233344 0.195037 0.191917 0.341920 0.331851 0.344596 0.00000 3.89587970e-02 4.75889614e-01 -4.69692701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0990 1.2096 -1.1938 1.7024 -85.6601 -75.0326 -74.7448 -9.8794 4.2458 -7.7001 -7.1809 3.4466 3.7344 -9.8794 4.2458 -7.7001 -44.6957 46.0788 20.0395 46.0503 16.0588 4.6996 0.4002 0.4572 -18.7512 -0.8367 -1842.9749 -1210.8007 -365.0871 -187.7562 66.3816 -89.3847 -125.6337 26.9312 -3.3829 -598.0660 -339.6803 -285.7027 -16.2878 29.9246 -13.7782 0 -595.8523988 7.76E-9 2.922E-5 -5.3388472,2.5624491,2.7763981,-7.3450574,3.1566382,-5.7248597 C01 [X(C8H19N1O3)] 0.0389588 0.4758896 -0.4696927 @ 0.000014713 0.000033280 0.000040568 -0.000032144 -0.000007644 -0.000027544 -0.000036720 0.000086956 0.000053345 0.000049099 0.000034667 -0.000001430 0.000031300 0.000040906 -0.000029670 -0.000008724 -0.000054208 -0.000026857 -0.000078412 0.000006383 0.000006737 -0.000014371 -0.000094034 -0.000004288 -0.000015168 -0.000014239 0.000072982 0.000005573 -0.000023267 0.000045310 0.000065311 0.000020613 -0.000023609 0.000038384 -0.000095707 -0.000064151 -0.000021735 0.000016699 0.000014204 0.000006201 -0.000003427 -0.000006090 0.000002475 0.000010402 0.000019084 0.000007544 -0.000001645 -0.000010238 -0.000012950 -0.000017783 -0.000007955 -0.000004850 0.000034348 0.000014824 0.000009221 0.000011248 -0.000019049 0.000017270 0.000012381 0.000002885 -0.000012399 -0.000009780 -0.000000224 -0.000002330 -0.000009088 -0.000009864 -0.000006687 -0.000014854 -0.000016954 -0.000007308 0.000008692 -0.000000830 -0.000009655 0.000009622 -0.000004005 -0.000000061 0.000002908 -0.000003543 0.000012513 0.000009085 0.000006100 0.000018126 0.000008341 0.000004611 -0.000015591 -0.000018338 -0.000014295 -0.000013369 0.000012375 0.000003519 0.000014746 0.000005108 -0.000013572 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,11,12,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s5;s5;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000232665 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s5;s5;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14665.inp" -scrdir="/scratch/" chk=000232665-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 000232665 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 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000343 0.000084 0.069018 0.019049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.629950e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.6946981799 158 364 158 49 49 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 31 31 31 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,11,12,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s5;s5;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.220295 0.000000 6.013618 6.253177 0.000000 3.800426 3.808316 3.761446 0.000000 2.523961 4.821129 4.670649 1.498890 0.000000 1.467621 6.111940 4.712225 2.480746 1.563215 0.000000 5.050371 2.504576 4.368611 1.477517 2.547624 3.865249 0.000000 4.334923 4.613678 2.402404 1.475820 2.586717 2.883937 2.477128 0.000000 3.015156 5.480610 4.927048 2.563156 1.559861 2.541656 3.164577 3.409844 0.000000 2.927323 4.654420 6.098985 2.483003 1.553419 2.517578 3.014052 3.834610 2.535573 0.000000 5.916523 1.473378 5.306025 2.504185 3.596108 4.745571 1.547373 3.361648 4.527568 3.558992 0.000000 4.880718 5.485864 1.472491 2.577602 3.324052 3.600623 3.271380 1.550086 3.465186 4.789163 4.472096 0.000000 2.135655 6.029824 4.851955 2.630971 2.191568 1.110273 4.030902 2.893203 3.502364 2.803770 4.582883 3.957062 0.000000 2.035324 6.627915 4.023678 2.826192 2.211711 1.102901 4.237755 2.718635 2.741010 3.489713 5.283394 3.026208 1.804173 0.000000 5.072192 2.719753 5.169798 2.145251 2.601821 4.125597 1.105097 3.354048 2.827337 2.774025 2.166466 3.922384 4.485508 4.584791 0.000000 5.788728 2.728473 3.838543 2.142485 3.320128 4.537925 1.113944 2.545942 3.628003 4.044777 2.175874 2.906647 4.760965 4.670660 1.767887 0.000000 3.961724 5.446832 2.693527 2.136282 2.854915 2.539231 3.397175 1.103595 3.861548 4.055634 4.083864 2.171438 2.288229 2.286232 4.238456 3.620466 0.000000 5.340518 4.187747 2.462866 2.097475 3.478880 3.875150 2.571521 1.106697 4.355300 4.506354 3.051191 2.142123 3.683006 3.781789 3.625103 2.433070 1.761315 0.000000 2.598428 6.422839 5.777204 3.498455 2.195463 2.709599 4.191892 4.318800 1.104767 2.813202 5.460372 4.356846 3.761713 2.949643 3.772873 4.723649 4.578385 5.324417 0.000000 3.482710 5.888595 4.174826 2.801144 2.213397 2.855103 3.460072 3.172571 1.104338 3.509139 4.945997 2.758947 3.825446 2.610378 3.324981 3.613129 3.653625 4.145474 1.786579 0.000000 3.979405 4.997445 5.428742 2.903548 2.215761 3.515861 2.958834 3.929829 1.105552 2.751132 4.306031 3.965019 4.369245 3.801593 2.281566 3.371132 4.587546 4.705687 1.791939 1.789419 0.000000 3.978125 3.916293 6.430451 2.732775 2.211570 3.499147 2.674224 4.203352 2.855794 1.103331 3.092663 5.103874 3.782500 4.373615 2.147318 3.710174 4.656151 4.711657 3.286347 3.839858 2.626667 0.000000 2.642598 5.633709 6.871017 3.450646 2.202006 2.818131 4.015928 4.720011 2.710744 1.105875 4.628730 5.514331 3.275626 3.782898 3.609013 4.994072 4.848717 5.496888 2.538150 3.764225 2.960023 1.770933 0.000000 3.183667 4.707423 6.348045 2.760798 2.201510 2.712472 3.379763 3.976947 3.505334 1.106060 3.506984 5.188820 2.544303 3.769903 3.404627 4.460644 4.007806 4.506496 3.783773 4.374729 3.806761 1.784520 1.806710 0.000000 6.190218 2.144535 4.933520 2.731724 4.030722 4.899453 2.191631 3.138667 5.120296 4.189032 1.110719 4.371216 4.541758 5.337655 3.091221 2.561059 3.724915 2.536637 6.069309 5.399351 5.079906 3.950827 5.292386 3.942729 0.000000 5.610053 2.052019 6.074627 2.799284 3.523959 4.611536 2.186999 3.894243 4.607416 3.039985 1.101149 5.144181 4.369064 5.346377 2.497206 3.092103 4.424462 3.762200 5.387233 5.230348 4.419975 2.556567 4.059211 2.791703 1.792990 0.000000 5.427332 5.060562 2.139422 2.766446 3.544132 4.215241 2.966941 2.196844 3.377238 4.903019 4.290211 1.111767 4.685551 3.781551 3.451557 2.340415 3.093654 2.581073 4.365271 2.665197 3.576014 4.993158 5.630823 5.449752 4.373865 5.067780 0.000000 4.291316 6.301073 2.135334 2.988928 3.225881 3.219524 3.911796 2.208396 3.106091 4.776405 5.223930 1.110265 3.790891 2.419419 4.370890 3.721704 2.476062 3.071925 3.792120 2.235366 3.811331 5.241694 5.308704 5.268400 5.224409 5.750644 1.803887 0.000000 0.989713 7.166871 6.728307 4.085605 2.807172 2.019201 5.226642 4.824220 3.498500 2.663080 5.888299 5.578636 2.343658 2.861822 5.189790 6.098148 4.464740 5.739825 3.070355 4.174267 4.305204 3.725795 2.220164 2.726107 6.206072 5.404772 6.079411 5.111989 0.000000 7.708718 0.990617 5.915414 4.076839 5.238899 6.511536 2.728354 4.625831 5.772435 5.323251 2.025485 5.298231 6.469432 6.883027 3.062774 2.534212 5.543295 4.070686 6.787826 6.009104 5.282854 4.637929 6.319416 5.448217 2.404998 2.883083 4.774594 6.205783 7.764441 0.000000 6.525571 7.021085 0.989636 4.554551 5.320510 5.333591 5.111922 3.282855 5.331778 6.807382 6.155619 2.034197 5.596610 4.523395 5.807188 4.492235 3.558213 3.425281 6.117954 4.435113 5.820014 7.133769 7.502463 7.149562 5.848621 6.948030 2.468596 2.370409 7.317456 6.622242 0.000000 C8H19NO3 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,11,12,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s5;s5;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8218355 0.6484439 0.4159665 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= 6105 NPrTT= 30199 LenC2= 5790 LenP2D= 19650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.47D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -595.562088866481 -595.623265300085 -0.061176433604 -595.837461977258 -0.214196677173 -595.848219304397 -0.010757327139 -595.852314879174 -0.004095574778 -595.852426676614 -0.000111797440 -595.852432636865 -0.000005960251 -595.852459632753 -0.000026995888 -595.852459728782 -0.000000096029 -595.852459793766 -0.000000064983 -595.852459814569 -0.000000020804 -595.852459816757 -0.000000002188 -595.852459816836 -0.000000000079 -595.852459816839 -0.000000000003 -595.852459817 14 5.929393197252e+02 -2.988050818824e+03 1.001564341102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914390. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.56D-15 1.04D-09 XBig12= 9.51D+01 1.90D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.56D-15 1.04D-09 XBig12= 8.20D+00 3.25D-01. 93 vectors produced by pass 2 Test12= 5.56D-15 1.04D-09 XBig12= 1.42D-02 1.39D-02. 93 vectors produced by pass 3 Test12= 5.56D-15 1.04D-09 XBig12= 3.24D-06 1.60D-04. 39 vectors produced by pass 4 Test12= 5.56D-15 1.04D-09 XBig12= 1.52D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 5.56D-15 1.04D-09 XBig12= 6.42D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.592 2.814 114.805 -0.577 0.756 90.034 168.292 4.315 172.244 0.139 -2.190 147.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1345.600S 2017-12-20T00:28:39.000+01:00 -18.76406 -18.76287 -18.75640 -13.99047 -9.94572 -9.94549 -9.94396 -9.93562 -9.92290 -9.92281 -9.88898 -9.88012 -0.93016 -0.92875 -0.92116 -0.83921 -0.71855 -0.68498 -0.63493 -0.62239 -0.61685 -0.56719 -0.54948 -0.49104 -0.46730 -0.45847 -0.44874 -0.43727 -0.41495 -0.40490 -0.39248 -0.39114 -0.37727 -0.36771 -0.34966 -0.34508 -0.34043 -0.33279 -0.31888 -0.30846 -0.30698 -0.29936 -0.28336 -0.27656 -0.27195 -0.22468 -0.22354 -0.21685 -0.15927 0.02625 0.03272 0.03958 0.06618 0.08378 0.09208 0.10019 0.10678 0.10948 0.11177 0.12440 0.12765 0.13634 0.14444 0.14832 0.15210 0.15481 0.16054 0.17128 0.17647 0.18658 0.19054 0.20516 0.20647 0.21418 0.22123 0.22944 0.24724 0.24837 0.27480 0.28213 0.28639 0.29274 0.31634 0.31990 0.32776 0.33350 0.34344 0.35900 0.36159 0.38513 0.39267 0.40628 0.41614 0.41844 0.42670 0.43899 0.46035 0.47077 0.48705 0.49767 0.53634 0.55177 0.59406 0.64442 0.64734 0.66556 0.69298 0.72179 0.75755 0.77886 0.80934 0.82545 0.84723 0.86672 0.87172 0.88204 0.90186 0.91928 0.93372 0.94659 0.95703 0.96809 0.98658 0.99633 1.01987 1.05024 1.07734 1.09846 1.10811 1.12503 1.13548 1.13956 1.16180 1.17074 1.18518 1.20217 1.24451 1.25642 1.28093 1.31466 1.36093 1.43481 1.51809 1.64346 1.65821 1.68704 22.45720 22.50008 22.51505 22.60277 22.61374 22.64006 22.65309 22.66574 31.54865 41.47832 41.48156 41.50485 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 O O O N 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 -0.438442 -0.437747 -0.453206 -0.147909 0.319383 -0.416024 -0.389960 -0.427368 -0.706784 -0.754667 -0.326757 -0.321832 0.211211 0.225179 0.223973 0.196830 0.245984 0.231219 0.244409 0.213822 0.206109 0.236944 0.211208 0.222434 0.193242 0.233307 0.195108 0.191960 0.341928 0.331854 0.344593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.096513 -0.105893 -0.108613 -0.147909 0.319383 0.020367 0.030843 0.049835 -0.042444 -0.084082 0.099791 0.065236 0.00000 -1.05295279e-01 4.65101996e-01 4.70417026e-01 1.12591532e+02 2.81364086e+00 1.14804959e+02 -5.76637279e-01 7.55795220e-01 9.00340962e+01 0.0005 0.0006 0.0006 5.3104 15.1395 16.4286 49.4510 56.8290 83.8541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3907 56.7642 83.8296 103.8040 117.8133 140.2242 151.0314 218.4695 221.7398 244.9668 265.3013 273.4947 276.8681 282.3241 301.9630 317.9513 326.6794 354.5588 375.0240 385.1801 422.2236 461.7467 557.0930 574.3221 709.6715 788.5109 803.5363 823.9407 882.6513 929.4806 951.3926 953.1668 963.3623 984.7433 987.9736 1004.4549 1012.4653 1028.3954 1059.5339 1102.9902 1112.5039 1151.6862 1171.6521 1195.6404 1204.9626 1240.4449 1250.2707 1269.3168 1291.2248 1295.3011 1323.5212 1339.1935 1340.8508 1351.6060 1368.0957 1371.8769 1378.3670 1391.6266 1405.2370 1454.0649 1461.2197 1462.5565 1471.3737 1477.2686 1480.3992 1488.2982 1492.2832 1500.8807 2920.7630 2939.7331 2965.1771 2968.3131 2977.9333 2984.2642 2992.1690 3004.8056 3043.7548 3066.5432 3071.7574 3074.2216 3079.9819 3087.8454 3089.1162 3097.7164 3559.7724 3572.9177 3573.5224 5.5044 4.0968 4.7219 3.2827 1.9771 2.6888 2.2492 1.8716 1.4641 2.3562 1.3357 1.5010 1.6781 1.9302 2.9352 1.5592 2.1137 1.8705 1.9063 2.3051 2.2821 3.1114 2.7126 4.2418 3.4115 1.1638 1.2600 2.2903 1.7578 1.2838 4.3300 2.9940 2.1339 4.7487 2.9904 1.8963 1.9751 2.2502 2.2641 1.4430 1.3685 1.7978 2.0431 1.6779 1.2928 1.8922 1.7244 2.0306 1.2058 1.3997 1.2454 1.3429 1.2509 1.2260 1.2267 1.1822 1.2651 1.2120 1.3435 1.0704 1.0527 1.0740 1.0682 1.0693 1.0696 1.0698 1.0633 1.0587 1.0696 1.0547 1.0644 1.0688 1.0359 1.0358 1.1057 1.0630 1.0888 1.1024 1.0997 1.0989 1.0992 1.0974 1.0987 1.0974 1.0662 1.0668 1.0661 0.0079 0.0078 0.0196 0.0208 0.0162 0.0311 0.0302 0.0526 0.0424 0.0833 0.0554 0.0662 0.0758 0.0906 0.1577 0.0929 0.1329 0.1385 0.1580 0.2015 0.2397 0.3909 0.4960 0.8244 1.0123 0.4263 0.4793 0.9161 0.8068 0.6535 2.3092 1.6027 1.1668 2.7131 1.7197 1.1272 1.1929 1.4022 1.4975 1.0343 0.9980 1.4050 1.6525 1.4133 1.1060 1.7154 1.5882 1.9276 1.1844 1.3836 1.2854 1.4190 1.3250 1.3196 1.3528 1.3109 1.4162 1.3830 1.5630 1.3335 1.3242 1.3536 1.3625 1.3750 1.3812 1.3961 1.3952 1.4051 5.3758 5.3700 5.5141 5.5482 5.4127 5.4352 5.8327 5.6549 5.9432 6.1077 6.1134 6.1188 6.1438 6.1647 6.1771 6.2042 7.9601 8.0235 8.0211 3.0942 0.1184 0.8650 4.1883 5.0855 9.9585 8.6451 2.5819 12.3278 23.2577 9.9093 95.1874 66.9474 3.8851 18.3423 87.2998 124.2811 9.4039 46.9655 12.3473 15.1327 21.8600 1.2910 4.2209 4.8727 12.0728 7.5212 4.2988 3.0623 16.2306 130.9291 88.9993 7.3965 59.4756 48.9747 23.1629 29.8896 4.8587 0.8936 42.9814 19.6072 17.9917 45.2052 25.6155 19.2370 31.9583 7.8854 11.4879 2.4999 11.2170 10.0449 24.7103 2.3450 14.1615 25.5562 8.5429 5.5858 21.9766 1.4732 6.1439 1.7878 1.3451 5.7489 9.2836 9.5354 10.1372 8.0992 12.1502 55.8008 56.5826 42.0231 57.2084 33.6770 13.6359 43.2233 42.0831 27.1169 37.2899 21.6076 13.6973 44.4421 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