Gaussian 09 GINC-KIMIK2068 CBGUSER 000222602 EM64L-G09RevD.01 4-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 228.16199999999986 0 1 AuxInfo=1/0/N:13,17,18,9,15,14,11,10,8,6,7,5,12,16,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s3;s5;s6;s1s7;s9;s10;s11s14;s2s4s12;s4;s4;s8;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19022.inp" -scrdir="/scratch/" chk=000222602.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 000222602 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 17 18 18 18 12 16 5 8 9 16 17 18 6 10 7 11 8 12 19 13 20 21 14 22 15 23 16 24 25 26 15 27 28 29 30 31 32 33 34 1.2137 1.2294 1.4213 1.3875 1.4771 1.3778 1.4809 1.4772 1.4337 1.4052 1.4466 1.4055 1.4027 1.4441 1.088 1.5259 1.1158 1.1153 1.3867 1.0847 1.3858 1.0916 1.5589 1.098 1.0967 1.0988 1.4175 1.089 1.089 1.1023 1.1097 1.1012 1.1014 1.1032 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 8 16 16 17 3 3 6 5 5 7 6 6 8 3 3 7 3 3 3 13 13 20 5 5 14 6 6 15 1 1 7 9 9 9 24 24 25 10 10 15 11 11 14 2 2 4 4 4 4 29 29 30 4 4 4 32 32 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 9 17 18 18 6 10 10 7 11 11 8 12 12 7 19 19 13 20 21 20 21 21 14 22 22 15 23 23 7 16 16 24 25 26 25 26 26 15 27 27 14 28 28 4 12 12 29 30 31 30 31 31 32 33 34 33 34 34 108.9296 125.3968 125.566 119.4887 124.0664 116.424 107.1302 131.025 121.8403 107.1297 119.4833 133.3871 107.2782 125.1214 127.5772 109.5093 123.2946 127.1664 111.3251 108.6764 109.0224 110.5194 110.5284 106.6324 117.1909 121.1681 121.641 118.4441 119.2431 122.3106 125.3962 120.0961 114.5073 111.9201 111.0879 111.791 107.4735 106.7771 107.5361 121.5732 119.7719 118.6549 121.4654 119.8959 118.6384 120.7614 120.3036 118.9097 110.848 110.1001 110.6773 107.6475 109.2559 108.2232 111.1378 110.8027 111.0238 108.3524 107.1233 108.2617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 9 9 5 5 9 9 5 5 5 8 8 8 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 8 8 3 3 3 20 20 20 21 21 21 5 5 22 22 6 6 23 23 1 1 7 7 10 10 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 8 8 8 8 9 9 9 9 9 9 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 6 10 6 10 7 19 7 19 13 20 21 13 20 21 2 12 2 12 29 30 31 29 30 31 32 33 34 32 33 34 7 11 7 11 14 22 14 22 8 12 8 12 15 23 15 23 3 19 3 19 1 16 1 16 24 25 26 24 25 26 24 25 26 15 27 15 27 14 28 14 28 2 4 2 4 11 28 11 28 1.5702 -179.2084 177.9656 -2.8129 -1.2188 -179.3635 -177.6067 4.2486 -82.5647 39.3843 155.2416 93.2428 -144.8083 -28.9509 0.4942 178.6714 178.7719 -3.0509 114.845 -4.1544 -123.7611 -63.5618 177.4388 57.8321 -156.1903 83.279 -37.0612 22.1356 -98.3951 141.2647 -1.3157 178.675 179.3757 -0.6336 -178.8042 1.1848 0.32 -179.691 0.5982 178.9567 -179.3907 -1.0321 0.4951 -178.9712 -179.5171 1.0167 0.3737 178.4277 -177.9323 0.1217 -10.2584 169.978 167.7639 -11.9998 -61.5542 178.3085 58.1792 177.5714 57.4341 -62.6953 59.7647 -60.3727 179.498 0.1105 179.9903 -179.8785 0.0013 -0.0789 -179.9157 179.37 -0.4668 -138.9798 42.8344 40.7975 -137.3883 -0.2361 179.6027 179.8828 -0.2784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8824 LenP2D= 28778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.52D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00377 0.00422 0.00598 0.00626 0.00922 0.01236 0.01399 0.01642 0.01700 0.01749 0.01810 0.01947 0.01988 0.02016 0.02050 0.02085 0.02145 0.02156 0.02181 0.03599 0.03915 0.04112 0.04469 0.05365 0.05561 0.05675 0.06796 0.07330 0.07404 0.07512 0.09528 0.12876 0.15032 0.15681 0.15824 0.15988 0.16000 0.16000 0.16001 0.16005 0.16011 0.16024 0.16052 0.16165 0.16231 0.16382 0.20218 0.22007 0.22146 0.22665 0.23701 0.23879 0.24475 0.24920 0.24999 0.25088 0.25324 0.25758 0.26577 0.29852 0.32015 0.32135 0.32457 0.32617 0.32741 0.33411 0.33432 0.33545 0.33845 0.33939 0.34076 0.34211 0.34558 0.34632 0.34754 0.34924 0.34939 0.35000 0.35406 0.35585 0.36659 0.37015 0.40059 0.41284 0.41908 0.42166 0.44236 0.44976 0.45822 0.46682 0.46867 0.48921 0.63209 0.79766 0.93291 RFO step: Lambda=-5.96883116D-08. 1 2 3 0.00113815 0.00000197 0.00000000 0.00000189 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D75 D76 D77 D78 D79 2.41693 2.41799 2.67744 2.61241 2.78648 2.61690 2.78737 2.78884 2.71185 2.66467 2.76321 2.67800 2.66932 2.74909 2.05554 2.91720 2.08955 2.08616 2.66723 2.06956 2.66621 2.06502 2.92845 2.08597 2.08794 2.08577 2.69136 2.07050 2.07044 2.09109 2.07886 2.09170 2.09028 2.09126 2.07267 1.90320 2.18578 2.19373 2.06444 2.20817 2.01057 1.87754 2.26460 2.14097 1.86673 2.08033 2.33612 1.85704 2.19596 2.23012 1.92022 2.13339 2.22853 1.96885 1.88906 1.87953 1.92728 1.92516 1.87057 2.04469 2.13073 2.10776 2.06837 2.08872 2.12605 2.13393 2.09716 2.05137 1.93437 1.91959 1.94243 1.89023 1.88674 1.88896 2.11339 2.08412 2.08568 2.11861 2.08592 2.07864 2.12968 2.09036 2.06257 1.91960 1.89611 1.93006 1.91422 1.89523 1.90861 1.93676 1.89429 1.94385 1.89923 1.87912 1.91008 0.01002 3.13859 3.11978 -0.03484 -0.00618 -3.10222 -3.11576 0.07139 -1.38308 0.75475 2.77162 1.72146 -2.42389 -0.40703 0.07994 -3.02512 -3.06579 0.11232 2.14388 0.04858 -2.04616 -0.99403 -3.08933 1.09912 -1.79915 2.39791 0.29406 1.33841 -0.74771 -2.85156 -0.00987 3.12775 -3.13957 -0.00196 -3.12670 0.01260 0.00015 3.13944 0.00619 -3.12342 -3.13059 0.02299 0.00324 -3.12950 3.13956 0.00682 -0.00010 3.09280 3.12919 -0.06110 -0.07571 3.10676 3.08044 -0.02028 -1.06283 3.13069 1.03745 3.10408 1.01442 -1.07882 1.03972 -1.04994 3.14001 0.00030 3.13982 -3.13903 0.00049 -0.00287 -3.13985 3.12967 -0.00731 -2.50086 0.60506 0.60076 -2.57650 0.00109 3.13809 -3.13843 -0.00143 0.00009 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 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 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00005 -0.00005 0.00000 0.00000 0.00000 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-0.00004 -0.00005 -0.00002 -0.00003 -0.00094 -0.00089 -0.00066 -0.00061 0.00004 0.00005 0.00006 0.00007 2.41702 2.41807 2.67742 2.61242 2.78650 2.61693 2.78736 2.78873 2.71182 2.66468 2.76330 2.67801 2.66928 2.74910 2.05554 2.91725 2.08953 2.08614 2.66728 2.06957 2.66626 2.06502 2.92850 2.08597 2.08796 2.08577 2.69137 2.07051 2.07045 2.09112 2.07885 2.09173 2.09032 2.09132 2.07261 1.90319 2.18579 2.19373 2.06436 2.20834 2.01048 1.87758 2.26452 2.14101 1.86669 2.08032 2.33617 1.85705 2.19596 2.23011 1.92022 2.13330 2.22863 1.96891 1.88906 1.87948 1.92729 1.92510 1.87061 2.04467 2.13078 2.10774 2.06835 2.08880 2.12600 2.13391 2.09736 2.05121 1.93434 1.91948 1.94245 1.89027 1.88680 1.88899 2.11337 2.08412 2.08569 2.11864 2.08589 2.07864 2.12965 2.09023 2.06274 1.91959 1.89611 1.93012 1.91426 1.89510 1.90865 1.93653 1.89452 1.94376 1.89908 1.87924 1.91021 0.00997 3.13837 3.11998 -0.03480 -0.00583 -3.10219 -3.11567 0.07116 -1.38263 0.75526 2.77215 1.72220 -2.42309 -0.40620 0.07964 -3.02548 -3.06498 0.11308 2.14366 0.04832 -2.04651 -0.99524 -3.09058 1.09777 -1.80371 2.39354 0.28943 1.33493 -0.75101 -2.85511 -0.01012 3.12761 -3.13967 -0.00194 -3.12653 0.01267 0.00013 3.13933 0.00663 -3.12316 -3.13028 0.02311 0.00325 -3.12951 3.13972 0.00696 -0.00059 3.09265 3.12890 -0.06105 -0.07524 3.10694 3.08067 -0.02033 -1.06301 3.13056 1.03735 3.10386 1.01424 -1.07897 1.03947 -1.05015 3.13983 0.00029 3.13979 -3.13895 0.00055 -0.00292 -3.13990 3.12965 -0.00733 -2.50180 0.60417 0.60010 -2.57712 0.00113 3.13814 -3.13836 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.008462 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113408e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 17 18 18 18 12 16 5 8 9 16 17 18 6 10 7 11 8 12 19 13 20 21 14 22 15 23 16 24 25 26 15 27 28 29 30 31 32 33 34 1.279 1.2795 1.4168 1.3824 1.4745 1.3848 1.475 1.4758 1.4351 1.4101 1.4622 1.4171 1.4125 1.4548 1.0877 1.5437 1.1057 1.1039 1.4114 1.0952 1.4109 1.0928 1.5497 1.1038 1.1049 1.1037 1.4242 1.0957 1.0956 1.1066 1.1001 1.1069 1.1061 1.1066 1.0968 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 5 5 8 16 16 17 3 3 6 5 5 7 6 6 8 3 3 7 3 3 3 13 13 20 5 5 14 6 6 15 1 1 7 9 9 9 24 24 25 10 10 15 11 11 14 2 2 4 4 4 4 29 29 30 4 4 4 32 32 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 9 17 18 18 6 10 10 7 11 11 8 12 12 7 19 19 13 20 21 20 21 21 14 22 22 15 23 23 7 16 16 24 25 26 25 26 26 15 27 27 14 28 28 4 12 12 29 30 31 30 31 31 32 33 34 33 34 34 109.0451 125.236 125.6913 118.2837 126.5187 115.1972 107.575 129.7523 122.6685 106.956 119.1939 133.8496 106.4003 125.8191 127.7766 110.0203 122.2344 127.6855 112.8071 108.2351 107.6893 110.425 110.3038 107.1756 117.1522 122.0818 120.7659 118.5091 119.675 121.8138 122.2652 120.1586 117.5346 110.8313 109.9846 111.2933 108.3024 108.1021 108.2295 121.0884 119.411 119.5005 121.3876 119.5145 119.0974 122.0214 119.7689 118.1768 109.9849 108.639 110.5845 109.6765 108.5889 109.3552 110.9682 108.5347 111.3744 108.818 107.6658 109.4395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 9 9 5 5 9 9 5 5 5 8 8 8 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 8 8 3 3 3 20 20 20 21 21 21 5 5 22 22 6 6 23 23 1 1 7 7 10 10 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 8 8 8 8 9 9 9 9 9 9 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 6 10 6 10 7 19 7 19 13 20 21 13 20 21 2 12 2 12 29 30 31 29 30 31 32 33 34 32 33 34 7 11 7 11 14 22 14 22 8 12 8 12 15 23 15 23 3 19 3 19 1 16 1 16 24 25 26 24 25 26 24 25 26 15 27 15 27 14 28 14 28 2 4 2 4 11 28 11 0.5739 179.828 178.75 -1.996 -0.3541 -177.7438 -178.5198 4.0905 -79.2448 43.2443 158.8021 98.6322 -138.8787 -23.3209 4.5804 -173.3269 -175.657 6.4357 122.8354 2.7837 -117.2362 -56.9537 -177.0055 62.9747 -103.0837 137.3902 16.8486 76.6852 -42.8409 -163.3825 -0.5655 179.2066 -179.8842 -0.1121 -179.1466 0.7217 0.0086 179.8769 0.3544 -178.9585 -179.3698 1.3173 0.1857 -179.3072 179.8835 0.3906 -0.0056 177.2043 179.2895 -3.5006 -4.3377 178.0042 176.4963 -1.1618 -60.8959 179.3753 59.4417 177.8507 58.1219 -61.8117 59.5714 -60.1574 179.9091 0.0171 179.8984 -179.8531 0.0282 -0.1646 -179.9004 179.3169 -0.4188 -143.2885 34.6674 34.4212 -147.6228 0.0626 179.7994 -179.8186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:13,17,18,9,15,14,11,10,8,6,7,5,12,16,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s3;s5;s6;s1s7;s9;s10;s11s14;s2s4s12;s4;s4;s8;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418010 0.000000 4.627610 4.168603 0.000000 2.954458 2.267661 5.532917 0.000000 4.351579 4.946998 1.421287 5.921042 0.000000 2.991888 4.350521 2.296917 4.938512 1.433669 0.000000 2.364051 2.908574 2.278732 3.672655 2.317299 1.446631 0.000000 3.657761 2.799261 1.387503 4.202681 2.285763 2.294700 1.402687 0.000000 6.064310 5.057056 1.477063 6.640788 2.575614 3.729517 3.706438 2.547733 0.000000 5.460601 6.350950 2.572286 7.252204 1.405230 2.481076 3.660934 3.665267 3.202947 0.000000 3.137388 5.423630 3.624428 5.607277 2.452395 1.405486 2.619440 3.684399 4.984473 2.866925 0.000000 1.213708 2.423912 3.681859 2.530808 3.714349 2.565479 1.444050 2.554074 5.053597 4.993055 3.246862 0.000000 6.801086 5.768740 2.479820 7.066458 3.330021 4.461251 4.478688 3.396456 1.525938 3.740794 5.629914 5.775185 0.000000 5.495215 7.083017 3.761313 7.676285 2.382974 2.795289 4.211872 4.616068 4.570941 1.386717 2.445505 5.326290 5.048558 0.000000 4.508393 6.691524 4.168481 6.962686 2.771342 2.398196 3.809370 4.624224 5.301963 2.447567 1.385826 4.610968 5.852598 1.417475 0.000000 2.408450 1.229361 4.335980 1.377794 4.797354 3.906543 2.526434 2.973618 5.465995 6.169776 4.764222 1.558862 6.085262 6.698110 6.105248 0.000000 4.400926 2.745447 6.484705 1.480916 7.089582 6.252989 4.904690 5.132600 7.393288 8.455576 7.032239 3.901639 7.731006 9.000946 8.374493 2.469860 0.000000 2.858288 3.637330 6.269728 1.477235 6.358323 5.190915 4.209511 5.061785 7.506623 7.565322 5.515360 2.963026 7.843898 7.745826 6.837728 2.522049 2.514439 0.000000 4.148267 2.209012 2.183180 3.977888 3.325912 3.354484 2.235000 1.087998 2.859884 4.667762 4.721481 2.953667 3.625587 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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 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1S|2S|34 H 1S|2S 1.13241 0.85924 0.96827 0.85289 1.34115 1.08696 0.98629 0.42976 0.19749 0.35224 1.13240 0.85930 0.96303 0.85483 1.27319 1.06716 1.08027 0.44751 0.29194 0.31619 1.15921 0.83098 0.82675 0.72045 0.98154 0.98950 1.10534 0.07088 0.11316 0.37391 1.15920 0.83112 0.82386 0.67208 0.99217 1.03513 1.04641 0.13211 0.21223 0.21086 1.17432 0.81385 0.75882 0.32992 0.94469 0.82189 0.83179 -0.08695 -0.01442 0.18358 1.17429 0.81375 0.75126 0.45322 0.89758 0.91936 0.81698 -0.10620 -0.05213 0.18735 1.17420 0.81384 0.74319 0.43591 0.90906 0.89481 0.86118 -0.13635 -0.12113 0.22298 1.17441 0.81393 0.76271 0.55810 0.83693 0.94365 0.79737 0.08784 0.14675 0.20688 1.17431 0.81430 0.73447 0.64043 0.93055 0.79337 0.91188 0.17746 0.08014 0.11549 1.17429 0.81408 0.74852 0.51027 0.91539 0.92752 0.81044 0.08799 0.12025 0.24246 1.17434 0.81399 0.75263 0.54845 0.94461 0.91797 0.77023 0.09949 0.14626 0.21607 1.17449 0.81365 0.78576 0.38458 0.93652 0.87166 0.71524 0.10402 0.07508 0.15388 1.17421 0.81437 0.72746 0.67235 0.93386 0.90825 0.88441 0.23161 0.18272 0.14111 1.17438 0.81413 0.75379 0.52358 0.94019 0.89743 0.78339 0.13076 -0.00914 0.22038 1.17437 0.81411 0.75294 0.51858 0.92014 0.91808 0.78626 -0.02689 0.14654 0.24255 1.17448 0.81387 0.78872 0.29493 0.87215 0.83380 0.80763 0.08675 0.11242 0.08648 1.17425 0.81440 0.73202 0.70127 0.82500 0.89689 0.96609 0.12819 0.18464 0.21545 1.17423 0.81444 0.73145 0.70852 0.96034 0.87368 0.86096 0.20835 0.16351 0.14827 0.50291 0.18080 0.50988 0.26586 0.50907 0.26011 0.52026 0.23990 0.51212 0.20483 0.51166 0.25132 0.51181 0.26291 0.51163 0.24862 0.51904 0.25450 0.51901 0.25225 0.51221 0.25363 0.50075 0.22296 0.51315 0.25939 0.51307 0.26181 0.51259 0.25651 0.49967 0.20551 1.3431 -3.5108 -1.8537 4.1912 -86.2921 -98.0902 -107.1278 -6.0288 10.4784 -3.9178 10.8780 -0.9202 -9.9578 -6.0288 10.4784 -3.9178 -38.9387 30.5060 41.2319 31.0195 13.9158 -18.7502 -11.5116 20.5413 15.0598 -14.2401 -4257.4452 -1716.2832 -476.5385 89.8633 -65.2712 84.6267 135.2610 -152.6730 185.3884 -1045.9030 -898.6652 -370.7180 29.0936 -50.4265 11.4931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:13,17,18,9,15,14,11,10,8,6,7,5,12,16,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s3;s5;s6;s1s7;s9;s10;s11s14;s2s4s12;s4;s4;s8;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.524305 0.000000 4.670311 4.227639 0.000000 2.931363 2.331095 5.661675 0.000000 4.366947 4.990093 1.416838 6.047126 0.000000 2.996300 4.394597 2.301019 5.046668 1.435052 0.000000 2.395544 2.949417 2.289853 3.753092 2.328392 1.462228 0.000000 3.720687 2.873071 1.382426 4.321441 2.279651 2.302114 1.412541 0.000000 6.110380 5.120794 1.474542 6.783787 2.567567 3.729811 3.715646 2.542422 0.000000 5.480988 6.393357 2.559473 7.398248 1.410083 2.496444 3.682919 3.658836 3.171805 0.000000 3.124291 5.474173 3.635928 5.719607 2.459991 1.417137 2.649049 3.705633 4.988656 2.887851 0.000000 1.278982 2.451064 3.702388 2.519086 3.738718 2.596959 1.454755 2.574719 5.071029 5.033152 3.299202 0.000000 6.879249 5.999417 2.514364 7.383549 3.332239 4.495194 4.557030 3.472249 1.543715 3.676647 5.651158 5.862739 0.000000 5.518145 7.149009 3.776573 7.841733 2.407697 2.829214 4.259583 4.640767 4.567055 1.411437 2.472267 5.395135 5.008692 0.000000 4.519953 6.760015 4.187147 7.113491 2.790560 2.430549 3.859513 4.656588 5.305545 2.469103 1.410898 4.686192 5.843582 1.424207 0.000000 2.455353 1.279548 4.405575 1.384804 4.859583 3.963921 2.569459 3.047458 5.540635 6.241862 4.829122 1.549668 6.298334 6.792801 6.196805 0.000000 4.351429 2.772089 6.667309 1.475015 7.252333 6.373062 4.994165 5.293098 7.615453 8.639980 7.141377 3.873591 8.200305 9.191651 8.531451 2.455418 0.000000 2.865845 3.715097 6.392396 1.475789 6.510965 5.347067 4.317112 5.167390 7.625800 7.752520 5.706800 3.003573 8.090657 7.973747 7.069131 2.554988 2.491408 0.000000 4.243528 2.316061 2.167583 4.109434 3.314093 3.364920 2.248787 1.087743 2.837482 4.649792 4.748633 2.983323 3.711016 5.703634 5.741271 2.877700 4.811548 5.183770 0.000000 6.675479 5.906768 2.101745 7.635390 2.762337 4.074858 4.332287 3.322896 1.105741 2.951014 5.176614 5.735256 2.190229 4.332396 5.260522 6.336643 8.505597 8.463546 3.721505 0.000000 6.354946 4.728587 2.093374 6.628051 3.408563 4.361630 4.007930 2.654080 1.103947 4.181286 5.708289 5.206146 2.187338 5.552860 6.185216 5.383505 7.272785 7.642407 2.521792 1.778285 0.000000 6.490770 7.032427 2.902299 8.217733 2.197303 3.495012 4.522100 4.203694 2.974236 1.095167 3.982994 5.934841 3.308901 2.184709 3.463625 7.023315 9.385435 8.659224 5.069470 2.498573 4.022222 0.000000 2.528032 5.483704 4.476927 5.352256 3.451825 2.176180 2.972990 4.259727 5.898152 3.980544 1.092762 3.115621 6.574723 3.470468 2.193237 4.654291 6.803330 5.142614 5.211720 6.158828 6.523925 5.075689 0.000000 6.643893 5.577325 2.799470 6.793936 3.731049 4.631610 4.437553 3.355153 2.193969 4.329423 5.836859 5.580022 1.103848 5.581735 6.219902 5.838622 7.533610 7.483617 3.418860 3.109200 2.536466 4.166819 6.647675 0.000000 7.935100 6.798205 3.458752 8.311979 4.306574 5.538138 5.585387 4.414098 2.183964 4.488737 6.684245 6.883894 1.104890 5.833075 6.789585 7.222123 9.027605 9.088934 4.505578 2.517679 2.527933 3.907240 7.633891 1.790327 0.000000 6.931452 6.601490 2.795458 7.766415 3.130761 4.340283 4.715946 3.896294 2.199726 3.134302 5.292197 6.060226 1.103743 4.343457 5.273924 6.716427 8.720461 8.301421 4.376574 2.560355 3.110750 2.707456 6.264090 1.787134 1.789419 0.000000 6.555374 8.232449 4.706084 8.928062 3.406445 3.924676 5.353404 5.675445 5.294406 2.170593 3.455351 6.483691 5.611528 1.095662 2.183041 7.888341 10.284265 9.018878 6.720244 4.908835 6.317974 2.509733 4.366472 6.278701 6.315751 4.833525 0.000000 5.042352 7.637232 5.281773 7.788381 3.885991 3.425766 4.794168 5.700277 6.390043 3.450426 2.171200 5.434390 6.884525 2.178623 1.095628 6.977782 9.236112 7.584352 6.778597 6.302272 7.277113 4.354405 2.526845 7.256455 7.815397 6.250434 2.496547 0.000000 4.710627 3.580797 7.560632 2.125043 8.052338 7.066114 5.742353 6.182544 8.570844 9.423028 7.698133 4.484047 9.226339 9.876135 9.106928 3.200124 1.106555 2.740064 5.759557 9.413484 8.233988 10.220639 7.232564 8.595286 10.069659 9.721695 10.964689 9.730299 0.000000 4.723671 2.260098 6.384892 2.103110 7.130671 6.400643 4.957915 5.017351 7.200843 8.539119 7.317159 4.029760 7.881749 9.217189 8.681164 2.489689 1.100087 3.417083 4.369370 8.064435 6.722503 9.205223 7.100764 7.261225 8.629114 8.513957 10.311292 9.463468 1.804000 0.000000 5.044787 3.482401 7.080306 2.132817 7.717409 6.909334 5.550180 5.747858 7.940584 9.090701 7.704968 4.532000 8.333603 9.680079 9.065602 3.173273 1.106880 2.794977 5.219032 8.906719 7.601293 9.795337 7.403157 7.550721 9.129642 8.853345 10.761612 9.781475 1.797369 1.800694 0.000000 3.061069 4.300431 7.135388 2.137705 7.152413 5.887122 4.941460 5.914115 8.428123 8.358036 6.072434 3.523048 9.002950 8.458724 7.433468 3.176887 2.908799 1.106126 5.970852 9.197268 8.442945 9.316525 5.355699 8.460518 10.013047 9.194849 9.486833 7.840400 2.730061 3.839876 3.384148 0.000000 3.902736 4.357804 7.049898 2.107351 7.247394 6.168542 5.130757 5.838148 8.191791 8.481122 6.565345 3.936403 8.493949 8.743743 7.886976 3.330101 2.618825 1.106649 5.758091 9.102616 8.182196 9.344200 6.041719 7.772483 9.459809 8.716530 9.774539 8.402836 2.873521 3.655912 2.472338 1.799412 0.000000 2.288856 3.978638 5.868806 2.135606 5.804936 4.595802 3.776171 4.778627 7.169006 6.960072 4.824761 2.593263 7.571576 7.081647 6.141186 2.719165 3.421187 1.096807 5.007121 7.969332 7.337602 7.900051 4.251900 7.019078 8.616848 7.654384 8.099061 6.620097 3.791503 4.222990 3.693720 1.778435 1.798771 0.000000 0.6974115 0.2545790 0.1973086 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8766 LenP2D= 28548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.634472409104 -801.741679817704 -0.107207408600 -801.858350652887 -0.116670835183 -801.302538988092 0.555811664795 -801.955998922075 -0.653459933983 -802.001633779543 -0.045634857468 -802.003171655093 -0.001537875550 -802.003281453347 -0.000109798254 -802.003308948923 -0.000027495576 -802.003315619724 -0.000006670801 -802.003313828954 0.000001790770 -802.003313627291 0.000000201663 -802.003314091785 -0.000000464494 -802.003314158792 -0.000000067007 -802.003314211534 -0.000000052741 -802.003314212915 -0.000000001382 -802.003314212955 -0.000000000040 -802.003314212997 -0.000000000042 -802.003314212999 -0.000000000002 -802.003314213 19 7.987513447528e+02 -4.427560934730e+03 1.547848759732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28433915e-01 -1.38126592e+00 -7.29301127e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001861108 0.086723854 -0.012865093 0.000810569 -0.048116480 0.049847701 0.000627131 0.000569283 0.001408270 -0.011939792 0.008995362 -0.006765280 -0.008758672 -0.002197024 0.001989761 0.002893215 -0.007085511 0.003404582 0.002518898 0.001398238 0.001985976 0.005533177 -0.004982766 0.000267648 0.000460018 0.002457560 0.009176329 -0.005806100 -0.015772213 0.005824725 -0.016022272 0.004824247 -0.000790755 -0.008925542 -0.078590411 0.009283614 0.002212473 -0.004745589 -0.006917073 0.008545592 0.012891914 -0.004833217 0.013655236 0.006138928 -0.003247340 -0.000699626 0.032094433 -0.036219504 0.004390861 -0.004961207 0.006653897 0.004352992 0.009687336 -0.000495437 0.001928030 -0.000715488 0.001221394 -0.005576335 -0.000015487 -0.002982152 0.002695656 0.004913585 -0.004491782 0.006054566 -0.004282734 0.001151737 0.000090110 0.001535424 -0.000208346 -0.004729716 -0.000116328 -0.000211110 0.002543355 -0.004558331 0.002609151 0.002846018 0.002788026 -0.001164735 0.004674885 0.000309684 -0.000328433 0.001338077 0.004052648 -0.001458870 -0.001928056 0.002740912 -0.000758724 0.002708873 0.005320109 -0.003319231 -0.000433879 0.000378709 -0.003709688 -0.002582028 -0.004050099 0.001136013 0.000261752 -0.000213483 -0.003512138 -0.001878359 -0.007417101 -0.001681888 0.086723854 0.015202819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.017375666317 -802.017422670596 -0.000047004280 -802.017451762589 -0.000029091993 -802.017438641639 0.000013120950 -802.017452310347 -0.000013668708 -802.017452913082 -0.000000602735 -802.017452976475 -0.000000063393 -802.017452989864 -0.000000013390 -802.017452990717 -0.000000000853 -802.017452990807 -0.000000000090 -802.017452990805 0.000000000002 -802.017452991 11 7.980821075199e+02 -4.402099840850e+03 1.535530629629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742977 -18.729209 -14.065052 -14.037027 -9.994805 -9.982401 -9.959415 -9.946006 -9.942629 -9.923569 -9.921761 -9.911974 -9.909956 -9.908448 -9.907052 -9.905981 -9.900041 -9.898771 -0.947940 -0.926866 -0.919395 -0.850188 -0.775576 -0.745692 -0.696652 -0.670493 -0.664549 -0.654156 -0.641792 -0.608717 -0.578445 -0.560536 -0.523101 -0.520938 -0.488153 -0.468062 -0.451359 -0.436251 -0.424778 -0.422118 -0.416559 -0.412493 -0.402039 -0.388008 -0.380366 -0.369609 -0.366717 -0.359837 -0.356320 -0.352875 -0.348757 -0.341779 -0.338795 -0.331479 -0.327883 -0.313932 -0.305326 -0.299713 -0.294628 -0.245988 -0.227051 -0.208555 -0.203508 -0.192249 -0.178779 -0.091374 -0.047758 -0.016289 -0.006806 0.059472 0.069153 0.080431 0.083846 0.090258 0.095451 0.100025 0.101934 0.112149 0.125676 0.132050 0.136824 0.138167 0.140696 0.151372 0.158974 0.162690 0.165989 0.175019 0.175217 0.178919 0.186744 0.193603 0.195322 0.211074 0.215499 0.221550 0.225815 0.233375 0.236889 0.249695 0.256680 0.257980 0.265304 0.269776 0.276025 0.278823 0.290942 0.296542 0.309216 0.310157 0.314190 0.323440 0.334591 0.337479 0.348269 0.356495 0.359850 0.361784 0.366729 0.372502 0.374063 0.384063 0.389936 0.406215 0.411386 0.418058 0.424777 0.426854 0.437238 0.449400 0.459211 0.468104 0.475997 0.485495 0.502480 0.511777 0.540422 0.547917 0.552437 0.557222 0.581788 0.591389 0.609805 0.620689 0.631396 0.646087 0.661109 0.680886 0.689911 0.718944 0.733806 0.757271 0.790862 0.804495 0.832457 0.842988 0.853865 0.864915 0.882668 0.887595 0.917230 0.925069 0.933554 0.957513 0.962312 0.980254 0.984923 1.012195 1.014847 1.036965 1.046236 1.056391 1.062097 1.074455 1.084422 1.089445 1.105075 1.116039 1.133515 1.141672 1.156331 1.182563 1.203958 1.234734 1.246142 1.273801 1.296572 1.328564 1.344851 1.405675 1.467056 1.522887 1.692847 1.725585 22.279179 22.484337 22.503629 22.531450 22.544096 22.571053 22.582192 22.595218 22.604168 22.623523 22.679847 22.693225 22.754827 22.802141 31.488986 31.519169 41.564924 41.573553 29.117066 29.117804 22.044964 22.047107 15.956394 15.955072 15.958883 15.953946 15.953181 15.957697 15.957196 15.954882 15.952440 15.952078 15.957050 15.956359 15.955965 15.954852 2.393865 2.608723 1.870940 2.110431 1.548535 1.517107 1.625267 1.662954 1.648794 1.513915 1.696468 1.534333 1.615897 1.519748 1.561099 1.436247 1.357426 1.378109 1.401284 1.399081 1.202541 1.128110 1.231257 1.395394 1.349466 1.512479 1.301307 1.764310 1.384186 1.382908 1.059373 1.250874 1.339832 1.324154 1.729286 1.428929 1.406409 1.489283 1.647712 1.468009 1.247833 1.360002 2.297040 1.289739 1.973092 1.568400 2.405969 1.994834 1.503322 1.588768 1.945760 1.837908 1.140934 1.327149 1.301126 1.450184 1.370205 1.321224 1.294415 1.325314 1.757487 1.374325 1.241743 1.268823 1.207122 0.986731 1.134705 1.545162 1.206675 1.155374 1.509863 1.313632 1.179538 1.431218 1.592682 1.248879 1.424750 1.259520 1.443316 1.454144 1.433826 1.727288 1.422100 1.480423 1.635134 1.592249 1.432532 1.672310 1.349752 1.515525 1.465491 2.115330 1.549273 1.655375 2.081004 1.869880 1.590797 1.708711 1.958598 1.953883 1.663328 2.262393 1.790775 2.156853 2.101838 2.024351 1.813007 1.854024 1.893616 2.109540 2.153899 1.829790 1.942985 2.041984 1.986627 2.550277 2.155778 2.331637 2.643922 1.701904 2.465036 2.044910 1.989793 1.957451 2.981383 2.440191 2.533216 2.260363 2.411699 2.425774 2.814651 2.641093 2.476648 2.595965 2.188201 2.536693 2.656019 2.511586 2.847662 2.712276 2.836225 2.881013 3.012109 2.864637 2.966872 2.760361 2.919827 2.881948 2.822128 2.839081 2.870983 2.610170 2.644679 2.715489 2.611472 2.761592 2.659387 2.680663 2.679604 2.710051 2.752191 2.859616 2.700146 2.704358 2.780687 2.914424 2.865043 2.782278 2.869412 2.835586 2.877592 3.919009 2.937746 4.035964 5.183447 5.213439 57.412936 57.409094 57.409300 57.391918 57.396496 57.398423 57.400829 57.398264 57.391167 57.401267 57.399813 57.401799 57.390780 57.382308 80.072606 80.071838 105.844982 105.842755 7.980821075199D+02 PT4757.500S Mon Dec 4 13:21:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.206710 -0.285843 -0.171723 -0.115156 0.242513 0.144535 0.202297 -0.328560 -0.372395 -0.351217 -0.384053 -0.014888 -0.670352 -0.228874 -0.246672 0.128770 -0.638200 -0.643742 0.316287 0.224262 0.230816 0.239842 0.283055 0.237019 0.225278 0.239745 0.226463 0.228739 0.234163 0.276286 0.227466 0.225127 0.230899 0.294821 0.00000 -9.98240 -9.95942 -9.94601 -9.94263 -9.92357 -9.92176 -9.91197 -9.90996 -9.90845 -9.90705 -9.90598 -9.90004 -9.89877 -0.94794 -0.92687 -0.91940 -0.85019 -0.77558 -0.74569 -0.69665 -0.67049 -0.66455 -0.65416 -0.64179 -0.60872 -0.57845 -0.56054 -0.52310 -0.52094 -0.48815 -0.46806 -0.45136 -0.43625 -0.42478 -0.42212 -0.41656 -0.41249 -0.40204 -0.38801 -0.38037 -0.36961 -0.36672 -0.35984 -0.35632 -0.35288 -0.34876 -0.34178 -0.33880 -0.33148 -0.32788 -0.31393 -0.30533 -0.29971 -0.29463 -0.24599 -0.22705 -0.20855 -0.20351 -0.19225 -0.17878 -0.09137 -0.04776 -0.01629 -0.00681 0.05947 0.06915 0.08043 0.08385 0.09026 0.09545 0.10003 0.10193 0.11215 0.12568 0.13205 0.13682 0.13817 0.14070 0.15137 0.15897 0.16269 0.16599 0.17502 0.17522 0.17892 0.18674 0.19360 0.19532 0.21107 0.21550 0.22155 0.22581 0.23337 0.23689 0.24969 0.25668 0.25798 0.26530 0.26978 0.27603 0.27882 0.29094 0.29654 0.30922 0.31016 0.31419 0.32344 0.33459 0.33748 0.34827 0.35649 0.35985 0.36178 0.36673 0.37250 0.37406 0.38406 0.38994 0.40621 0.41139 0.41806 0.42478 0.42685 0.43724 0.44940 0.45921 0.46810 0.47600 0.48549 0.50248 0.51178 0.54042 0.54792 0.55244 0.55722 0.58179 0.59139 0.60981 0.62069 0.63140 0.64609 0.66111 0.68089 0.68991 0.71894 0.73381 0.75727 0.79086 0.80450 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H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1S|2S|34 H 1S|2S 1.13253 0.85915 0.97185 0.88236 1.34336 1.03892 0.98191 0.44809 0.22801 0.36170 1.13251 0.85922 0.96755 0.87653 1.28481 1.04182 1.05174 0.46360 0.31340 0.32212 1.15920 0.83098 0.82772 0.71468 0.98462 0.98892 1.10740 0.06898 0.10668 0.37960 1.15921 0.83112 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0.79810 0.08409 0.10834 0.08649 1.17424 0.81437 0.73310 0.69977 0.80714 0.91632 0.96756 0.10921 0.17743 0.22376 1.17426 0.81440 0.73593 0.69952 0.97994 0.88288 0.82416 0.21843 0.14185 0.12969 0.50466 0.18528 0.51356 0.25808 0.51372 0.25532 0.51569 0.24919 0.51035 0.20242 0.50918 0.25767 0.50856 0.26859 0.50988 0.25191 0.51592 0.26090 0.51579 0.25912 0.51041 0.25984 0.50338 0.21623 0.51059 0.26509 0.50973 0.24846 0.51205 0.27944 0.50906 0.22182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247886 -0.313298 -0.168781 -0.119224 0.252163 0.146746 0.218679 -0.330191 -0.372366 -0.348722 -0.380914 -0.029393 -0.660114 -0.230980 -0.242114 0.162210 -0.622900 -0.601044 0.310056 0.228365 0.230959 0.235119 0.287229 0.233146 0.222853 0.238214 0.223185 0.225090 0.229752 0.280390 0.224328 0.241811 0.208509 0.269123 0.00000 5.32812787e-01 -1.41006407e+00 -6.40722848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3543 -3.5840 -1.6286 4.1631 -83.6723 -98.2841 -107.4468 -6.5259 11.0288 -2.8025 12.7955 -1.8164 -10.9791 -6.5259 11.0288 -2.8025 -47.1613 35.8583 45.9935 36.2444 18.2509 -13.8477 -14.6205 21.1817 20.0612 -15.5437 -4442.5513 -1696.3127 -465.5385 101.6507 -86.2686 99.8504 137.2544 -188.0577 181.0970 -1085.8470 -935.2255 -374.3837 35.7325 -65.9206 18.6410 0 -802.017453 7.791E-9 2.394E-5 9.513105,-1.350439,-8.162666,-4.8518664,8.1996218,-2.0835772 C01 [X(C14H16N2O2)] 0.5328128 -1.4100641 -0.6407228 @ -0.000017109 0.000075933 -0.000045459 0.000020459 -0.000055085 0.000038587 0.000029635 -0.000003829 -0.000019441 -0.000001225 0.000050413 -0.000039830 -0.000044259 0.000014488 -0.000015038 0.000046056 0.000022839 0.000027661 -0.000001699 -0.000067308 -0.000035503 -0.000049168 0.000067751 0.000035125 0.000002007 0.000000462 0.000032206 -0.000009224 -0.000044274 0.000009453 -0.000038118 -0.000006131 0.000001690 -0.000004753 -0.000055255 0.000021037 0.000010774 -0.000013941 -0.000036983 0.000011413 0.000024978 -0.000005291 0.000019183 -0.000006540 -0.000002130 -0.000014947 0.000026051 -0.000015794 0.000036314 -0.000012410 0.000018470 0.000021379 -0.000026802 0.000045098 0.000008846 -0.000015275 0.000008328 -0.000007626 0.000002068 -0.000001078 -0.000002689 0.000003597 -0.000009022 0.000009017 0.000002162 0.000003292 0.000010672 0.000008973 -0.000000150 -0.000006250 -0.000000308 0.000011011 0.000001352 -0.000002157 0.000018539 -0.000001260 0.000000010 0.000008963 0.000003860 -0.000001701 0.000000782 0.000000485 0.000003396 -0.000007575 -0.000015286 0.000006290 -0.000008785 0.000001453 0.000001855 -0.000005139 -0.000019393 0.000001349 -0.000005251 -0.000011976 0.000001379 -0.000004823 0.000004262 0.000004291 -0.000015575 0.000007813 -0.000007268 -0.000007376 228.16199999999986 AuxInfo=1/0/N:13,17,18,9,15,14,11,10,8,6,7,5,12,16,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s3;s5;s6;s1s7;s9;s10;s11s14;s2s4s12;s4;s4;s8;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000222602 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:13,17,18,9,15,14,11,10,8,6,7,5,12,16,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s3;s5;s6;s1s7;s9;s10;s11s14;s2s4s12;s4;s4;s8;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19916.inp" -scrdir="/scratch/" chk=000222602-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 000222602 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000044 0.111657 0.026285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.805877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.4696875992 212 496 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:13,17,18,9,15,14,11,10,8,6,7,5,12,16,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s3;s5;s6;s1s7;s9;s10;s11s14;s2s4s12;s4;s4;s8;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.524305 0.000000 4.670311 4.227639 0.000000 2.931362 2.331094 5.661674 0.000000 4.366948 4.990093 1.416838 6.047126 0.000000 2.996301 4.394598 2.301019 5.046668 1.435052 0.000000 2.395544 2.949418 2.289853 3.753091 2.328392 1.462228 0.000000 3.720686 2.873071 1.382427 4.321440 2.279651 2.302114 1.412541 0.000000 6.110380 5.120793 1.474542 6.783786 2.567566 3.729811 3.715646 2.542422 0.000000 5.480988 6.393356 2.559472 7.398247 1.410082 2.496443 3.682918 3.658836 3.171804 0.000000 3.124292 5.474172 3.635927 5.719606 2.459991 1.417136 2.649048 3.705633 4.988656 2.887851 0.000000 1.278981 2.451064 3.702389 2.519086 3.738719 2.596959 1.454755 2.574719 5.071030 5.033153 3.299202 0.000000 6.879249 5.999417 2.514364 7.383549 3.332239 4.495194 4.557029 3.472249 1.543715 3.676646 5.651158 5.862739 0.000000 5.518146 7.149009 3.776573 7.841733 2.407697 2.829214 4.259583 4.640767 4.567055 1.411438 2.472267 5.395136 5.008692 0.000000 4.519954 6.760015 4.187147 7.113491 2.790560 2.430549 3.859514 4.656589 5.305545 2.469104 1.410899 4.686193 5.843582 1.424207 0.000000 2.455353 1.279547 4.405575 1.384804 4.859584 3.963921 2.569459 3.047457 5.540634 6.241862 4.829121 1.549668 6.298334 6.792801 6.196805 0.000000 4.351428 2.772089 6.667309 1.475015 7.252333 6.373062 4.994165 5.293097 7.615453 8.639980 7.141377 3.873591 8.200305 9.191651 8.531451 2.455418 0.000000 2.865845 3.715097 6.392396 1.475788 6.510965 5.347068 4.317112 5.167389 7.625799 7.752520 5.706800 3.003573 8.090657 7.973748 7.069131 2.554988 2.491408 0.000000 4.243528 2.316061 2.167583 4.109433 3.314094 3.364921 2.248787 1.087744 2.837482 4.649791 4.748633 2.983323 3.711016 5.703634 5.741271 2.877700 4.811547 5.183769 0.000000 6.675479 5.906768 2.101745 7.635390 2.762336 4.074859 4.332288 3.322896 1.105741 2.951013 5.176614 5.735256 2.190229 4.332396 5.260522 6.336643 8.505598 8.463546 3.721506 0.000000 6.354946 4.728587 2.093374 6.628050 3.408563 4.361630 4.007930 2.654081 1.103947 4.181286 5.708288 5.206146 2.187338 5.552860 6.185216 5.383505 7.272785 7.642407 2.521793 1.778285 0.000000 6.490770 7.032427 2.902299 8.217732 2.197303 3.495012 4.522099 4.203694 2.974235 1.095166 3.982994 5.934842 3.308901 2.184708 3.463625 7.023315 9.385435 8.659224 5.069470 2.498573 4.022222 0.000000 2.528032 5.483703 4.476927 5.352255 3.451825 2.176180 2.972990 4.259726 5.898151 3.980544 1.092762 3.115621 6.574722 3.470468 2.193238 4.654290 6.803329 5.142613 5.211719 6.158828 6.523925 5.075689 0.000000 6.643892 5.577324 2.799469 6.793935 3.731048 4.631610 4.437553 3.355153 2.193968 4.329423 5.836859 5.580022 1.103848 5.581735 6.219903 5.838622 7.533610 7.483617 3.418859 3.109199 2.536466 4.166820 6.647675 0.000000 7.935099 6.798204 3.458751 8.311978 4.306573 5.538137 5.585386 4.414098 2.183963 4.488736 6.684244 6.883894 1.104890 5.833075 6.789585 7.222123 9.027604 9.088933 4.505578 2.517679 2.527932 3.907239 7.633890 1.790327 0.000000 6.931452 6.601490 2.795458 7.766415 3.130761 4.340283 4.715946 3.896294 2.199726 3.134301 5.292196 6.060227 1.103743 4.343457 5.273925 6.716427 8.720461 8.301421 4.376575 2.560355 3.110750 2.707456 6.264090 1.787134 1.789419 0.000000 6.555374 8.232449 4.706084 8.928061 3.406444 3.924675 5.353404 5.675444 5.294406 2.170593 3.455351 6.483691 5.611528 1.095661 2.183040 7.888340 10.284264 9.018878 6.720244 4.908834 6.317974 2.509733 4.366472 6.278701 6.315751 4.833525 0.000000 5.042351 7.637231 5.281772 7.788381 3.885991 3.425765 4.794168 5.700276 6.390042 3.450427 2.171200 5.434390 6.884525 2.178623 1.095627 6.977782 9.236112 7.584351 6.778596 6.302271 7.277113 4.354404 2.526845 7.256455 7.815396 6.250433 2.496547 0.000000 4.710627 3.580797 7.560632 2.125043 8.052339 7.066115 5.742353 6.182543 8.570844 9.423028 7.698134 4.484047 9.226339 9.876136 9.106929 3.200124 1.106555 2.740064 5.759558 9.413484 8.233988 10.220640 7.232564 8.595286 10.069658 9.721695 10.964688 9.730299 0.000000 4.723670 2.260099 6.384893 2.103110 7.130672 6.400643 4.957916 5.017351 7.200843 8.539119 7.317159 4.029760 7.881749 9.217189 8.681165 2.489689 1.100086 3.417083 4.369371 8.064436 6.722503 9.205223 7.100764 7.261225 8.629113 8.513957 10.311292 9.463468 1.803999 0.000000 5.044786 3.482401 7.080306 2.132817 7.717409 6.909335 5.550180 5.747858 7.940584 9.090701 7.704968 4.532000 8.333603 9.680079 9.065602 3.173273 1.106880 2.794976 5.219032 8.906719 7.601294 9.795337 7.403156 7.550721 9.129642 8.853346 10.761611 9.781474 1.797369 1.800694 0.000000 3.061069 4.300431 7.135389 2.137705 7.152413 5.887122 4.941460 5.914115 8.428123 8.358036 6.072434 3.523048 9.002950 8.458724 7.433469 3.176887 2.908800 1.106127 5.970852 9.197269 8.442945 9.316525 5.355698 8.460518 10.013047 9.194849 9.486833 7.840400 2.730062 3.839876 3.384149 0.000000 3.902735 4.357804 7.049898 2.107352 7.247394 6.168542 5.130757 5.838147 8.191791 8.481122 6.565345 3.936403 8.493949 8.743743 7.886976 3.330101 2.618825 1.106649 5.758091 9.102616 8.182196 9.344199 6.041718 7.772483 9.459809 8.716530 9.774538 8.402835 2.873522 3.655912 2.472338 1.799412 0.000000 2.288856 3.978638 5.868806 2.135605 5.804937 4.595803 3.776171 4.778627 7.169006 6.960072 4.824761 2.593263 7.571576 7.081648 6.141187 2.719165 3.421187 1.096807 5.007121 7.969333 7.337602 7.900051 4.251900 7.019078 8.616847 7.654384 8.099061 6.620097 3.791502 4.222989 3.693719 1.778435 1.798770 0.000000 C14H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:13,17,18,9,15,14,11,10,8,6,7,5,12,16,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:34O1O1NNC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s3;s5;s6;s1s7;s9;s10;s11s14;s2s4s12;s4;s4;s8;s9;s9;s10;s11;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6974116 0.2545790 0.1973086 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= 9870 NPrTT= 50512 LenC2= 8766 LenP2D= 28548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.648921427288 -801.744086094168 -0.095164666880 -801.853287070300 -0.109200976132 -801.284054363951 0.569232706349 -801.974306554901 -0.690252190950 -802.010173308138 -0.035866753237 -802.016441851096 -0.006268542958 -802.017367494656 -0.000925643560 -802.017445214846 -0.000077720190 -802.017455203295 -0.000009988449 -802.017393429446 0.000061773849 -802.017392881459 0.000000547987 -802.017393764028 -0.000000882569 -802.017393764843 -0.000000000815 -802.017393869941 -0.000000105098 -802.017393872533 -0.000000002592 -802.017393872697 -0.000000000164 -802.017393872721 -0.000000000024 -802.017393872752 -0.000000000031 -802.017393873 19 7.980824266041e+02 -4.402100594774e+03 1.535531086698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 6.34D+02 1.68D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.95D+02 3.18D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 8.44D-01 6.96D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 3.87D-04 1.32D-03. 70 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 5.57D-08 2.07D-05. 11 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 5.78D-12 3.61D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 1.23D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.146 0.539 192.551 -2.890 -7.380 95.585 461.400 46.003 431.509 -8.320 -34.688 159.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2192.600S Mon Dec 4 13:30:21 2017 -18.74296 -18.72920 -14.06504 -14.03702 -9.99479 -9.98240 -9.95941 -9.94600 -9.94262 -9.92357 -9.92176 -9.91197 -9.90994 -9.90845 -9.90705 -9.90598 -9.90004 -9.89877 -0.94793 -0.92686 -0.91939 -0.85018 -0.77557 -0.74569 -0.69665 -0.67049 -0.66455 -0.65415 -0.64179 -0.60871 -0.57844 -0.56053 -0.52310 -0.52093 -0.48815 -0.46806 -0.45136 -0.43625 -0.42478 -0.42211 -0.41656 -0.41249 -0.40203 -0.38801 -0.38037 -0.36960 -0.36671 -0.35983 -0.35632 -0.35287 -0.34875 -0.34178 -0.33879 -0.33148 -0.32788 -0.31393 -0.30532 -0.29971 -0.29463 -0.24599 -0.22704 -0.20855 -0.20350 -0.19225 -0.17877 -0.09137 -0.04776 -0.01629 -0.00681 0.05948 0.06916 0.08044 0.08386 0.09026 0.09546 0.10003 0.10194 0.11215 0.12567 0.13205 0.13684 0.13817 0.14071 0.15138 0.15899 0.16271 0.16599 0.17508 0.17523 0.17892 0.18676 0.19363 0.19532 0.21109 0.21552 0.22160 0.22582 0.23338 0.23692 0.24971 0.25669 0.25798 0.26531 0.26980 0.27607 0.27883 0.29095 0.29655 0.30920 0.31018 0.31418 0.32351 0.33459 0.33750 0.34827 0.35650 0.35984 0.36178 0.36675 0.37252 0.37406 0.38406 0.38996 0.40622 0.41143 0.41806 0.42483 0.42687 0.43726 0.44940 0.45920 0.46811 0.47600 0.48553 0.50248 0.51179 0.54045 0.54793 0.55249 0.55720 0.58183 0.59139 0.60981 0.62070 0.63139 0.64608 0.66112 0.68087 0.68990 0.71895 0.73382 0.75727 0.79080 0.80449 0.83246 0.84298 0.85388 0.86493 0.88267 0.88761 0.91723 0.92508 0.93355 0.95749 0.96231 0.98028 0.98492 1.01222 1.01483 1.03696 1.04623 1.05639 1.06210 1.07447 1.08444 1.08946 1.10508 1.11606 1.13352 1.14165 1.15634 1.18255 1.20398 1.23472 1.24615 1.27381 1.29658 1.32855 1.34485 1.40571 1.46705 1.52290 1.69287 1.72560 22.27918 22.48434 22.50364 22.53145 22.54410 22.57106 22.58219 22.59522 22.60417 22.62353 22.67985 22.69323 22.75482 22.80214 31.48900 31.51918 41.56494 41.57357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247958 -0.313396 -0.168846 -0.119393 0.252381 0.146715 0.218463 -0.330052 -0.372275 -0.348741 -0.381027 -0.029134 -0.660083 -0.230968 -0.242137 0.162423 -0.622798 -0.600981 0.309985 0.228325 0.230943 0.235104 0.287258 0.233118 0.222833 0.238202 0.223178 0.225099 0.229734 0.280323 0.224305 0.241797 0.208513 0.269089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.247958 -0.313396 -0.168846 -0.119393 0.252381 0.146715 0.218463 -0.020066 0.086992 -0.113637 -0.093769 -0.029134 0.034070 -0.007790 -0.017039 0.162423 0.111565 0.118419 0.00000 5.97086912e-01 1.14789988e+00 1.00421204e+00 2.58146455e+02 5.38846432e-01 1.92551411e+02 -2.89035609e+00 -7.38028714e+00 9.55846367e+01 -12.3575 -8.9280 -4.4040 -0.0003 0.0002 0.0006 27.3718 35.5750 57.5609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2942 35.3798 57.5582 66.2843 86.2911 94.1635 119.7284 124.9528 131.9854 183.2182 209.0130 223.2978 236.2215 257.3962 261.6531 288.6991 345.3961 367.1469 403.9186 428.1637 434.3415 446.9517 520.9133 528.7280 568.6982 588.3152 609.2000 629.9894 682.8677 730.4174 751.7440 760.0635 765.2482 786.0695 797.5404 818.3953 857.6761 865.6703 933.8730 945.7742 959.7573 989.3502 1011.8410 1045.5975 1053.6204 1078.6211 1091.5936 1094.9335 1121.9199 1134.0144 1140.5106 1157.3482 1169.1665 1211.0506 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1.0618 1.1014 1.1020 1.1020 1.0995 1.1022 1.0977 1.0856 1.0912 1.0959 1.0975 1.0964 1.0990 0.0017 0.0032 0.0056 0.0047 0.0152 0.0096 0.0142 0.0444 0.0188 0.0338 0.0618 0.1268 0.1334 0.1442 0.1001 0.1217 0.4453 0.3885 0.3155 0.3146 0.4096 0.7050 0.8683 0.8054 0.8408 0.8937 0.9711 0.9149 2.0342 1.2966 0.6339 0.8299 1.6429 1.6486 0.4784 2.1162 0.6462 0.6524 1.5032 0.7228 1.5631 0.7558 1.2721 2.3007 0.9307 1.5878 0.8647 1.2996 1.2542 1.3849 1.0674 1.2898 0.9562 1.8267 3.5214 1.9327 1.3701 2.6277 1.4976 3.3781 3.2782 2.9863 1.5024 1.4197 5.6439 1.5028 3.4536 1.3473 1.3463 1.3532 4.0963 1.5173 1.4052 1.5260 1.6104 5.2397 10.6509 7.2469 10.5618 11.7660 5.3829 5.4261 5.4642 5.6641 6.0260 6.0461 6.1048 6.1947 6.2473 6.2972 6.2586 6.3429 6.3926 6.4544 6.5458 6.7877 6.8203 0.6811 0.8350 1.9211 0.2144 0.2040 0.2700 0.8434 0.3273 1.1930 2.1267 5.3940 4.2872 2.5202 5.0975 1.7597 16.9372 13.1343 2.7887 7.9692 1.4740 11.8825 4.2608 0.3903 10.0628 0.1832 11.4041 8.5186 12.5107 12.0082 49.8107 55.7664 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