Gaussian 09 GINC-KIMIK2024 CBGUSER 000020192 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 261.0398999999998 0 1 AuxInfo=1/0/N:17,16,14,10,15,11,12,7,8,6,13,9,1,2,5,4,3/E:(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s6;s1s7;s2s8;s4s9;s10;s13s14;s3;s4;s7;s7;s8;s8;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22095.inp" -scrdir="/scratch/" chk=000020192.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020192 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 35 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 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 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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 11 12 9 16 13 17 6 7 8 9 10 11 18 19 12 20 21 13 14 22 23 24 25 26 15 15 27 28 29 30 31 32 33 34 1.7813 1.7814 1.3643 1.4253 1.3625 1.4262 1.412 1.4486 1.4486 1.3949 1.3948 1.5206 1.0976 1.0969 1.5206 1.0977 1.0951 1.3947 1.3948 1.087 1.0946 1.0945 1.0946 1.0945 1.3949 1.3949 1.086 1.0866 1.0935 1.0958 1.094 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 6 6 7 5 5 9 5 5 5 11 11 18 5 5 5 12 12 20 3 3 6 6 6 14 1 1 1 7 7 23 2 2 2 8 8 25 4 4 9 10 10 15 13 13 14 3 3 3 29 29 30 4 4 4 32 32 33 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 7 8 8 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 6 13 13 14 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 15 15 15 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.957 117.0202 120.3672 120.3631 119.2666 120.6493 119.3466 120.0041 111.0207 109.5814 111.3287 109.3735 109.7982 105.5828 111.0213 109.5887 112.2625 109.3474 108.903 105.5464 120.3569 119.6432 120.0 119.9983 121.0552 118.9424 111.4216 107.3906 107.5399 111.1466 111.2936 107.8567 111.4245 107.4079 107.5193 111.1655 111.2554 107.8776 120.6451 119.3524 120.0026 119.9998 120.006 119.994 119.9953 120.4092 119.5955 110.0661 112.3085 107.8714 110.4035 107.9843 108.0579 110.6594 110.4711 108.2496 110.0854 108.6364 108.6753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 17 17 13 13 13 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 6 6 6 6 22 22 4 4 9 9 10 10 27 27 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 9 9 16 16 16 13 13 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 13 29 30 31 9 15 32 33 34 9 10 9 10 11 18 19 11 18 19 12 20 21 12 20 21 3 13 3 13 14 22 14 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 4 15 4 15 15 27 15 27 14 28 14 28 13 28 13 28 120.0044 -59.9709 97.545 -25.8949 -144.8642 -90.0004 90.0045 60.0509 -62.1251 178.9941 -119.9841 59.9913 59.3769 -120.6477 89.7793 -149.2978 -32.8758 -89.5886 31.3343 147.7562 89.7704 -149.3342 -32.393 -90.8617 30.0338 146.975 0.0141 179.9893 -179.9611 0.0141 -179.9952 0.7564 -0.0197 -179.268 179.6327 -60.6316 59.6085 58.5874 178.3231 -61.4368 -56.8312 62.9045 -176.8554 179.6285 -60.5993 59.6544 58.5909 178.3631 -61.3833 -56.2747 63.4975 -176.2488 -0.023 179.972 -179.9984 -0.0034 0.0145 -179.832 179.2787 -0.5678 179.9933 0.0071 -0.0018 -179.988 -0.0038 179.9825 179.8428 -0.1709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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= 10440 NPrTT= 51127 LenC2= 9302 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00384 0.00473 0.00515 0.00692 0.00880 0.01028 0.01356 0.01585 0.01962 0.02066 0.02154 0.02163 0.02182 0.02257 0.02315 0.02512 0.02887 0.03730 0.04594 0.04816 0.05134 0.05468 0.05590 0.05764 0.05830 0.05881 0.09170 0.09246 0.10016 0.10267 0.10774 0.10810 0.12660 0.12847 0.13807 0.14744 0.15829 0.15867 0.15959 0.15990 0.16019 0.16038 0.16061 0.16184 0.16246 0.16500 0.16579 0.19554 0.21596 0.21834 0.22084 0.22483 0.22868 0.23539 0.23686 0.24132 0.24760 0.25417 0.26447 0.27610 0.28834 0.30022 0.30447 0.31604 0.33720 0.33970 0.34112 0.34173 0.34192 0.34269 0.34285 0.34303 0.34336 0.34408 0.34424 0.34515 0.34879 0.35008 0.35230 0.35324 0.35598 0.38339 0.39662 0.40399 0.41470 0.41989 0.43504 0.45352 0.46299 0.47738 0.48326 0.50746 0.51665 0.52956 0.63500 RFO step: Lambda=-3.32523915D-07. 1 2 3 0.00231182 0.00000301 0.00000000 0.00000296 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.57454 3.58055 2.68550 2.80297 2.67181 2.80012 2.69470 2.79393 2.80560 2.70892 2.69753 2.90485 2.08524 2.09494 2.91083 2.08774 2.07763 2.68781 2.66452 2.06691 2.07723 2.07708 2.07913 2.08070 2.66640 2.66466 2.06976 2.06632 2.08738 2.08977 2.08043 2.08624 2.09095 2.07994 1.98013 2.01641 2.08358 2.10313 2.02502 2.11500 2.11931 2.04781 1.91576 1.88809 1.98342 1.90127 1.91499 1.85788 1.92867 1.90360 1.90948 1.91408 1.92272 1.88464 2.09211 2.08669 2.10433 2.11748 2.09532 2.07037 1.90822 1.84483 1.85293 1.96245 1.95388 1.93478 1.90892 1.84571 1.83644 1.95584 1.97571 1.93253 2.11537 2.05491 2.10953 2.11076 2.08120 2.09093 2.07292 2.07473 2.13553 1.92499 1.92138 1.84193 1.92309 1.92904 1.92201 1.93760 1.91921 1.83668 1.92060 1.93107 1.91717 1.89782 -1.23261 1.07482 -1.05098 -3.12456 -1.09412 2.13483 1.03317 -1.09641 3.12299 -2.77654 0.31437 0.77775 -2.41452 1.26874 -2.94194 -0.88287 -2.26760 -0.19510 1.86397 1.39709 -2.78072 -0.72281 -1.34503 0.76034 2.81825 0.04473 -3.10815 -3.04819 0.08212 -3.11592 0.03171 -0.02313 3.12449 -3.09545 -1.05209 1.13952 1.12337 -3.11645 -0.92484 -0.90411 1.13925 -2.95232 3.12375 -1.11851 1.08230 1.02465 3.06557 -1.01681 -1.04739 0.99354 -3.08884 -0.00739 3.04411 -3.13774 -0.08623 -0.03412 3.13406 3.10152 -0.01349 3.08219 -0.05626 0.02765 -3.11080 0.03209 -3.11276 -3.13623 0.00211 -0.00002 0.00000 -0.00008 0.00003 -0.00008 0.00006 0.00009 -0.00005 -0.00016 0.00009 0.00006 -0.00001 0.00003 0.00007 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00010 -0.00003 0.00015 -0.00011 -0.00003 0.00009 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00009 -0.00008 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00006 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00022 -0.00004 0.00033 0.00001 0.00030 0.00012 0.00001 -0.00009 -0.00004 0.00006 -0.00005 0.00006 0.00018 -0.00010 0.00005 0.00002 0.00018 -0.00003 0.00002 -0.00001 -0.00006 0.00003 0.00001 -0.00007 0.00005 0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00008 -0.00022 -0.00007 -0.00003 0.00036 0.00007 -0.00013 0.00008 0.00014 -0.00028 -0.00001 0.00032 -0.00009 -0.00007 -0.00025 0.00012 -0.00011 0.00010 0.00030 -0.00017 0.00004 0.00003 -0.00006 -0.00002 -0.00014 0.00016 0.00003 -0.00005 -0.00029 -0.00027 0.00043 0.00012 0.00002 0.00000 -0.00008 0.00006 0.00003 -0.00003 -0.00018 0.00020 -0.00003 -0.00004 0.00009 -0.00006 0.00008 0.00008 -0.00016 -0.00011 -0.00011 -0.00006 0.00017 0.00004 0.00006 -0.00015 -0.00002 -0.00012 0.00011 0.00007 0.00009 -0.00045 -0.00086 -0.00026 -0.00033 -0.00031 -0.00015 -0.00016 0.00075 0.00073 0.00069 0.00093 0.00141 0.00004 0.00052 -0.00116 -0.00086 -0.00114 -0.00039 -0.00009 -0.00037 0.00070 0.00075 0.00056 -0.00008 -0.00003 -0.00022 -0.00010 0.00031 -0.00056 -0.00014 -0.00031 -0.00056 0.00015 -0.00009 0.00076 0.00056 0.00084 0.00082 0.00062 0.00090 0.00078 0.00058 0.00086 0.00056 0.00060 0.00063 0.00050 0.00054 0.00057 0.00046 0.00051 0.00054 0.00063 0.00065 0.00021 0.00024 -0.00024 0.00006 0.00000 0.00030 -0.00031 -0.00019 -0.00032 -0.00019 0.00032 0.00019 0.00001 -0.00011 -0.00015 -0.00012 -0.00025 -0.00013 -0.00016 0.00000 0.00010 -0.00013 -0.00032 0.00010 0.00003 -0.00013 0.00006 0.00008 0.00001 0.00005 0.00001 -0.00005 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00006 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00035 0.00011 0.00010 0.00027 0.00006 0.00012 -0.00017 0.00005 0.00029 -0.00003 -0.00010 -0.00012 0.00006 -0.00013 -0.00004 0.00007 0.00013 -0.00006 0.00008 -0.00019 -0.00011 0.00017 -0.00007 0.00000 -0.00011 0.00011 -0.00008 0.00001 0.00005 0.00015 -0.00009 -0.00005 0.00015 -0.00002 -0.00005 -0.00004 -0.00005 0.00001 0.00017 -0.00016 0.00000 -0.00006 0.00011 -0.00004 0.00009 -0.00007 -0.00002 0.00009 0.00016 -0.00008 -0.00021 0.00003 0.00003 0.00009 0.00004 -0.00004 -0.00030 0.00021 0.00002 0.00202 0.00238 0.00267 0.00277 0.00271 0.00072 0.00061 0.00249 0.00279 0.00277 0.00168 0.00182 0.00045 0.00059 -0.00150 -0.00149 -0.00173 -0.00028 -0.00027 -0.00051 0.00125 0.00120 0.00110 0.00006 0.00001 -0.00010 0.00046 0.00009 0.00033 -0.00004 -0.00017 0.00003 -0.00003 0.00016 0.00003 0.00009 0.00007 -0.00003 0.00002 0.00001 0.00016 0.00021 0.00020 0.00017 0.00022 0.00016 0.00014 0.00019 0.00013 0.00036 0.00041 0.00035 -0.00061 -0.00052 -0.00025 -0.00015 0.00029 -0.00001 0.00010 -0.00020 0.00052 0.00007 0.00041 -0.00005 -0.00048 -0.00001 -0.00017 0.00030 0.00011 0.00009 -0.00030 0.00020 -0.00015 0.00030 0.00021 -0.00012 -0.00041 0.00007 0.00009 -0.00018 0.00012 0.00025 -0.00009 0.00011 0.00003 0.00013 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00027 -0.00010 0.00004 0.00026 0.00043 0.00019 -0.00029 0.00013 0.00043 -0.00030 -0.00011 0.00020 -0.00003 -0.00020 -0.00028 0.00019 0.00003 0.00004 0.00037 -0.00035 -0.00007 0.00020 -0.00013 -0.00002 -0.00024 0.00027 -0.00005 -0.00004 -0.00023 -0.00012 0.00033 0.00007 0.00016 -0.00001 -0.00013 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00003 -0.00010 0.00020 -0.00010 0.00017 0.00001 -0.00018 -0.00002 0.00005 -0.00015 -0.00004 0.00007 0.00009 -0.00006 0.00002 -0.00016 -0.00019 0.00028 0.00011 0.00157 0.00152 0.00241 0.00244 0.00240 0.00057 0.00045 0.00325 0.00351 0.00346 0.00261 0.00323 0.00049 0.00111 -0.00266 -0.00235 -0.00287 -0.00067 -0.00036 -0.00088 0.00195 0.00195 0.00166 -0.00002 -0.00002 -0.00031 0.00035 0.00040 -0.00023 -0.00018 -0.00049 -0.00053 0.00011 0.00007 0.00079 0.00065 0.00091 0.00079 0.00064 0.00091 0.00094 0.00079 0.00106 0.00073 0.00082 0.00079 0.00064 0.00073 0.00070 0.00082 0.00091 0.00088 0.00001 0.00013 -0.00004 0.00009 0.00005 0.00006 0.00010 0.00010 0.00021 -0.00012 0.00009 -0.00024 -0.00016 0.00019 -0.00016 0.00019 3.57465 3.58064 2.68521 2.80318 2.67167 2.80042 2.69492 2.79381 2.80519 2.70899 2.69762 2.90467 2.08536 2.09519 2.91074 2.08784 2.07766 2.68794 2.66453 2.06692 2.07724 2.07704 2.07917 2.08072 2.66637 2.66465 2.06977 2.06635 2.08736 2.08976 2.08043 2.08625 2.09093 2.07992 1.98041 2.01630 2.08363 2.10338 2.02545 2.11520 2.11902 2.04794 1.91619 1.88779 1.98332 1.90147 1.91496 1.85768 1.92839 1.90379 1.90950 1.91412 1.92309 1.88429 2.09204 2.08689 2.10420 2.11745 2.09508 2.07064 1.90817 1.84479 1.85270 1.96234 1.95421 1.93485 1.90908 1.84570 1.83630 1.95586 1.97570 1.93251 2.11536 2.05496 2.10950 2.11066 2.08140 2.09082 2.07309 2.07474 2.13535 1.92497 1.92143 1.84179 1.92305 1.92910 1.92210 1.93754 1.91922 1.83652 1.92041 1.93135 1.91728 1.89938 -1.23109 1.07723 -1.04853 -3.12216 -1.09356 2.13528 1.03642 -1.09290 3.12645 -2.77393 0.31760 0.77824 -2.41341 1.26608 -2.94429 -0.88575 -2.26827 -0.19545 1.86309 1.39904 -2.77877 -0.72116 -1.34505 0.76033 2.81794 0.04508 -3.10775 -3.04842 0.08194 -3.11641 0.03118 -0.02302 3.12456 -3.09466 -1.05144 1.14043 1.12417 -3.11580 -0.92393 -0.90317 1.14004 -2.95127 3.12448 -1.11769 1.08309 1.02528 3.06630 -1.01611 -1.04657 0.99445 -3.08796 -0.00738 3.04425 -3.13777 -0.08614 -0.03406 3.13411 3.10162 -0.01339 3.08240 -0.05638 0.02774 -3.11104 0.03193 -3.11257 -3.13638 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000034 0.008748 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.817911e-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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 11 12 9 16 13 17 6 7 8 9 10 11 18 19 12 20 21 13 14 22 23 24 25 26 15 15 27 28 29 30 31 32 33 34 1.8916 1.8947 1.4211 1.4833 1.4139 1.4818 1.426 1.4785 1.4847 1.4335 1.4275 1.5372 1.1035 1.1086 1.5403 1.1048 1.0994 1.4223 1.41 1.0938 1.0992 1.0991 1.1002 1.1011 1.411 1.4101 1.0953 1.0934 1.1046 1.1059 1.1009 1.104 1.1065 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 6 6 7 5 5 9 5 5 5 11 11 18 5 5 5 12 12 20 3 3 6 6 6 14 1 1 1 7 7 23 2 2 2 8 8 25 4 4 9 10 10 15 13 13 14 3 3 3 29 29 30 4 4 4 32 32 33 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 7 8 8 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 6 13 13 14 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 15 15 15 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.4532 115.5316 119.3806 120.5003 116.0249 121.1808 121.4277 117.3311 109.7649 108.1797 113.6418 108.9348 109.7208 106.4488 110.5048 109.0681 109.405 109.6688 110.1639 107.9821 119.8689 119.5585 120.5695 121.3226 120.053 118.6235 109.3327 105.7009 106.1652 112.4402 111.9489 110.8549 109.373 105.7516 105.22 112.0615 113.2001 110.7258 121.2017 117.7379 120.8674 120.9374 119.2439 119.8012 118.7694 118.8734 122.3569 110.2939 110.0872 105.535 110.1847 110.5256 110.1232 111.0165 109.9624 105.2339 110.0424 110.6419 109.8458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 17 17 13 13 13 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 6 6 6 6 22 22 4 4 9 9 10 10 27 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 9 9 16 16 16 13 13 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 13 29 30 31 9 15 32 33 34 9 10 9 10 11 18 19 11 18 19 12 20 21 12 20 21 3 13 3 13 14 22 14 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 4 15 4 15 15 27 15 27 14 28 14 28 13 28 13 108.7368 -70.6231 61.5826 -60.2165 -179.0241 -62.6886 122.3167 59.1963 -62.8197 178.934 -159.0841 18.012 44.5618 -138.342 72.6937 -168.5607 -50.585 -129.9239 -11.1783 106.7974 80.0472 -159.3236 -41.4142 -77.0647 43.5645 161.4739 2.5627 -178.0839 -174.6482 4.7052 -178.5291 1.8167 -1.3255 179.0203 -177.3564 -60.2803 65.2898 64.3646 -178.5593 -52.9892 -51.8019 65.2743 -169.1557 178.9779 -64.0858 62.0111 58.7079 175.6442 -58.2589 -60.0108 56.9255 -176.9776 -0.4237 174.4148 -179.779 -4.9406 -1.9548 179.5682 177.7043 -0.7728 176.5967 -3.2234 1.5844 -178.2357 1.8386 -178.3478 -179.6927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:17,16,14,10,15,11,12,7,8,6,13,9,1,2,5,4,3/E:(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s6;s1s7;s2s8;s4s9;s10;s13s14;s3;s4;s7;s7;s8;s8;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.111754 0.000000 5.622086 5.265432 0.000000 7.592873 7.337551 2.764033 0.000000 4.037717 4.037821 2.804460 4.834226 0.000000 4.868200 4.868207 2.393871 3.664773 1.412038 0.000000 2.731990 4.876184 3.885086 5.881368 1.448624 2.482044 0.000000 4.867860 2.732091 3.009522 5.354108 1.448622 2.481991 2.499766 0.000000 5.594707 5.417694 1.364340 2.395579 2.438774 1.394861 3.557378 3.102794 0.000000 5.408123 5.588345 3.664415 4.152137 2.422788 1.394824 3.085093 3.547788 2.415988 0.000000 1.781263 5.804439 3.876298 6.009128 2.447686 3.289167 1.520633 3.299744 3.913510 4.118202 0.000000 5.812676 1.781372 4.293499 6.281092 2.447652 3.289005 3.311775 1.520584 4.125806 3.902813 4.465194 0.000000 6.667229 6.521557 2.385159 1.362475 3.711719 2.415849 4.744115 4.418100 1.394722 2.789720 5.094518 5.257321 0.000000 6.511594 6.664022 4.154045 3.654824 3.701322 2.415896 4.401190 4.741277 2.789723 1.394836 5.253530 5.084232 2.416045 0.000000 7.071328 7.075381 3.658799 2.380217 4.201652 2.789675 5.085825 5.093813 2.415948 2.416010 5.665463 5.661641 1.394939 1.394935 0.000000 5.687976 6.526787 1.425301 2.899687 3.845166 3.459109 4.591082 4.193835 2.378227 4.631680 4.116396 5.594248 2.972135 4.962961 4.280368 0.000000 8.707980 7.291429 3.389046 1.426181 5.554195 4.467533 6.782735 5.762030 3.234130 4.965431 7.032234 6.510123 2.378210 4.455496 3.217340 3.730910 0.000000 2.908578 4.479223 4.693017 6.837710 2.090231 3.335101 1.097619 2.609200 4.462285 3.851256 2.150452 3.064015 5.692986 5.227940 6.010098 5.476033 7.634343 0.000000 2.899615 5.633737 4.476481 6.039839 2.111340 2.645442 1.096949 3.370087 3.848752 2.739499 2.155364 3.944764 4.809808 3.978326 4.862345 5.138688 7.035791 1.747841 0.000000 4.462579 2.908318 3.502198 6.097537 2.090368 3.335310 2.603540 1.097680 3.875513 4.449063 3.045868 2.150120 5.252011 5.688512 6.021200 4.443311 6.549828 2.472167 3.644615 0.000000 5.625496 2.880355 2.397717 4.744916 2.121263 2.658666 3.374216 1.095101 2.774148 3.858495 3.935457 2.142512 4.017616 4.830511 4.895014 3.659650 4.970281 3.650697 4.213919 1.745996 0.000000 5.270454 5.579145 4.555361 5.238884 2.664538 2.165968 2.967558 3.769409 3.408026 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22407 0.97363 1.01212 1.07967 0.92141 1.79365 1.79302 1.80214 0.22804 0.22810 0.22756 0.80802 0.79992 0.91364 0.75688 0.75507 0.95604 0.74381 1.22407 0.97358 1.01221 1.07971 0.92039 1.80156 1.78949 1.79778 0.22758 0.22833 0.22782 0.90662 0.75564 0.85925 0.93292 0.67991 0.85590 1.13214 0.85958 0.92787 0.89500 1.33928 1.15327 0.99804 0.45733 0.35783 0.16012 1.13214 0.85962 0.92717 0.89439 1.15318 1.10023 1.24081 0.29516 0.31029 0.37674 1.15897 0.83132 0.79194 0.73350 0.94194 0.98593 1.20383 0.06110 0.17020 0.36095 1.17431 0.81388 0.76033 0.31845 0.84228 0.82802 0.94042 -0.16440 0.21251 -0.13023 1.17429 0.81417 0.73448 0.61256 0.88460 0.85401 0.91621 0.15200 0.09027 0.13858 1.17428 0.81420 0.73407 0.61178 0.96011 0.81383 0.88503 0.18907 0.06342 0.12622 1.17429 0.81378 0.76749 0.28169 0.95758 0.85364 0.78515 0.08470 0.22605 0.01379 1.17432 0.81398 0.75136 0.53348 0.93649 0.78797 0.91992 0.14091 0.24583 0.10304 1.17436 0.81406 0.73690 0.74802 0.86604 0.83381 0.94436 0.18409 0.13162 0.18177 1.17436 0.81406 0.73583 0.74967 0.95640 0.78803 0.89994 0.27760 0.08268 0.14601 1.17431 0.81384 0.76834 0.28397 0.85221 0.84670 0.88910 -0.02934 0.20386 -0.07214 1.17436 0.81411 0.75344 0.51498 0.91953 0.76701 0.94404 -0.05918 0.24319 0.13042 1.17432 0.81402 0.75011 0.54102 0.94560 0.78540 0.91392 0.16496 0.24687 0.05601 1.17430 0.81431 0.74975 0.66914 0.96873 0.81508 0.87596 0.19279 0.12163 0.14107 1.17431 0.81432 0.74804 0.67430 0.92845 0.76543 0.96580 0.17250 0.09489 0.19880 0.51815 0.25190 0.51717 0.23299 0.51866 0.25932 0.51357 0.20230 0.51841 0.22922 0.51459 0.21640 0.51434 0.21914 0.51393 0.21138 0.51545 0.22432 0.51999 0.24750 0.51604 0.23161 0.51727 0.23681 0.51653 0.26819 0.51880 0.25253 0.51754 0.25030 0.51874 0.25863 0.51735 0.24930 -2.7458 0.0343 -0.4536 2.7832 -117.0951 -132.3275 -106.4258 3.4624 -3.4923 2.5675 1.5210 -13.7114 12.1903 3.4624 -3.4923 2.5675 -205.5316 32.4893 -26.8675 -104.3228 -30.3481 -12.8143 -55.6622 13.7335 -9.0601 7.7870 -4206.1634 -2882.5900 -1036.2165 -1.3514 -73.0535 0.0293 11.4729 -27.9552 8.1154 -1331.9505 -835.1267 -630.5744 -27.6408 -43.7581 -19.3937 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 0 261.0398999999998 AuxInfo=1/0/N:17,16,14,10,15,11,12,7,8,6,13,9,1,2,5,4,3/E:(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s6;s1s7;s2s8;s4s9;s10;s13s14;s3;s4;s7;s7;s8;s8;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.451818 0.000000 6.628810 4.890135 0.000000 8.293485 7.077181 2.855973 0.000000 4.144507 4.162876 2.880066 4.961677 0.000000 4.836913 4.951257 2.470533 3.779907 1.425976 0.000000 2.804660 4.866269 4.303744 6.239782 1.478482 2.507588 0.000000 5.202774 2.810515 2.886022 5.375064 1.484658 2.527181 2.513229 0.000000 6.074462 5.260431 1.421107 2.470953 2.490980 1.433498 3.806317 3.072642 0.000000 4.725477 5.954359 3.749641 4.227270 2.488742 1.427472 2.922931 3.741269 2.443689 0.000000 1.891564 6.236010 4.746261 6.520836 2.466961 3.137810 1.537178 3.656599 4.263800 3.380042 0.000000 5.899269 1.894744 3.934358 6.004235 2.485760 3.244948 3.183236 1.540347 3.883792 4.123524 4.627651 0.000000 7.024662 6.381487 2.456991 1.413862 3.788986 2.480290 4.970302 4.437183 1.422328 2.814464 5.308111 5.036375 0.000000 5.868105 6.989131 4.238126 3.705620 3.780862 2.473553 4.320974 4.926526 2.819626 1.410005 4.595738 5.247446 2.427836 0.000000 6.941843 7.180408 3.752616 2.418046 4.303271 2.877323 5.188121 5.220584 2.464394 2.453716 5.451242 5.638695 1.411000 1.410077 0.000000 6.930158 6.123369 1.483269 3.136798 3.810443 3.451244 5.044128 3.979474 2.428479 4.603017 5.061465 5.245977 3.102593 4.959011 4.358523 0.000000 9.163485 6.580970 3.036484 1.481758 5.413643 4.427109 6.820743 5.434940 3.091215 5.081108 7.344547 5.863107 2.449599 4.728553 3.531663 3.570642 0.000000 3.003494 4.459299 4.833768 7.058106 2.102749 3.399847 1.103461 2.501249 4.588374 3.964229 2.163644 3.052681 5.854634 5.372013 6.190696 5.579406 7.490723 0.000000 2.899994 5.194491 4.972936 6.556406 2.174731 2.801990 1.108593 3.197208 4.223783 2.715430 2.177603 3.409526 5.197263 4.070466 5.149265 5.840574 7.160569 1.771828 0.000000 5.009003 2.966620 3.603802 6.283797 2.120484 3.406156 2.658277 1.104784 3.983243 4.582426 3.633258 2.176872 5.391081 5.842656 6.192853 4.426781 6.353973 2.237134 3.506138 0.000000 6.048706 2.984548 2.077067 4.713751 2.120754 2.701438 3.419976 1.099435 2.685589 4.072923 4.348928 2.179210 4.013760 5.048622 5.038369 3.213282 4.615046 3.526070 4.136454 1.783050 0.000000 4.045889 6.153514 4.649949 5.320306 2.732357 2.190390 2.593854 4.033376 3.444368 1.093763 3.071269 4.261421 3.907685 2.159174 3.431448 5.495087 6.146703 3.608706 2.032966 4.735975 4.611146 0.000000 2.431391 6.836757 4.623686 5.955430 2.757192 2.895866 2.204812 4.150614 3.924465 2.853441 1.099225 5.122161 4.738661 3.857014 4.715511 4.840531 6.948725 3.098440 2.582092 4.354230 4.685058 2.654498 0.000000 2.437992 6.313430 4.645737 6.681656 2.789614 3.602792 2.198656 3.706616 4.476388 4.153744 1.099143 4.915738 5.615618 5.322862 5.977972 4.723525 7.455816 2.483076 3.100047 3.451940 4.260352 4.037634 1.810154 0.000000 6.428934 2.435649 3.820791 5.420667 2.802332 3.059187 3.674969 2.203693 3.550482 3.772450 5.092222 1.100230 4.473365 4.688264 4.990258 5.257318 5.215685 3.819204 3.706308 3.105664 2.529264 4.038515 5.381613 5.502903 0.000000 5.439911 2.428530 4.846757 6.851058 2.803185 3.701929 2.962584 2.218392 4.626823 4.314434 4.484615 1.101058 5.757314 5.535008 6.162949 6.097729 6.828166 2.653537 2.960203 2.549942 3.116461 4.167452 5.087629 4.897633 1.811150 0.000000 6.126610 7.835691 5.332652 4.587641 4.653905 3.457137 4.946602 5.854816 3.914725 2.167173 5.136232 6.055197 3.423368 1.095270 2.173260 6.008278 5.633279 6.004171 4.501457 6.741235 6.071147 2.469083 4.336059 5.970845 5.472986 6.204242 0.000000 7.886025 8.123581 4.615927 2.614350 5.396366 3.970419 6.259196 6.280474 3.444761 3.456643 6.460355 6.643272 2.162538 2.198708 1.093449 5.086663 3.725067 7.273462 6.170336 7.264871 6.038160 4.347180 5.655384 6.986900 5.921122 7.177811 2.539764 0.000000 7.631001 6.973023 2.134653 2.489038 4.605184 3.945908 5.836423 4.902900 2.720662 4.880117 5.784534 6.055115 2.851880 4.920515 4.066621 1.104596 3.097312 6.485242 6.529050 5.455827 4.127491 5.863282 5.382720 5.535062 5.905333 6.922260 5.916713 4.591434 0.000000 6.095499 6.455365 2.133010 3.817790 3.558214 3.347429 4.553770 3.997158 2.707702 4.410838 4.284592 5.405514 3.501101 4.894270 4.536067 1.105860 4.508470 5.113213 5.412249 4.292810 3.480217 5.177313 4.043917 3.850761 5.550154 6.110352 5.882980 5.327308 1.812741 0.000000 7.554248 6.068727 2.070460 3.921668 4.406373 4.299968 5.638853 4.241413 3.329120 5.559328 5.712753 5.513702 4.063032 5.997614 5.383396 1.100917 4.020628 5.996856 6.520339 4.514377 3.350109 6.409375 5.649312 5.225426 5.633987 6.420389 7.062964 6.090512 1.812435 1.809048 0.000000 8.811222 5.718231 2.354136 2.141903 4.894280 4.155611 6.357681 4.680318 2.840238 5.079485 6.957371 5.171261 2.743838 5.033277 4.030960 3.027292 1.103990 6.902276 6.810703 5.527320 3.755351 6.102102 6.713195 6.969229 4.653628 6.200482 6.035206 4.466767 2.854643 4.047772 3.280786 0.000000 9.456346 6.506714 3.689847 2.130588 5.660209 4.628061 7.024901 5.657465 3.485233 5.103050 7.707334 5.800249 2.755461 4.662994 3.534287 4.492009 1.106485 7.696688 7.213398 6.659922 4.943970 6.115337 7.321337 7.948637 4.990830 6.718545 5.468878 3.635472 4.115594 5.375153 4.973486 1.811185 0.000000 10.091721 7.487061 3.846654 2.064975 6.413223 5.440779 7.823881 6.407213 4.056892 6.081446 8.254722 6.892171 3.336286 5.631072 4.336374 4.053921 1.100656 8.488417 8.206657 7.268196 5.519509 7.162014 7.822648 8.293908 6.272979 7.882678 6.484784 4.331870 3.382163 5.032729 4.360438 1.812997 1.806282 0.000000 0.3461122 0.2496973 0.1731016 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= 210 211 211 211 211 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 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 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= 10440 NPrTT= 51127 LenC2= 9267 LenP2D= 29415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.51D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1591.44068035956 -1591.50844876226 -0.067768402700 -1591.64762334983 -0.139174587564 -1591.65800156252 -0.010378212696 -1591.67470387641 -0.016702313884 -1591.67556146625 -0.000857589842 -1591.67559189719 -0.000030430936 -1591.67560393608 -0.000012038895 -1591.67590644343 -0.000302507350 -1591.67590600543 0.000000438002 -1591.67590687973 -0.000000874300 -1591.67590701590 -0.000000136177 -1591.67590703073 -0.000000014821 -1591.67590703144 -0.000000000718 -1591.67590703150 -0.000000000055 -1591.67590703150 -0.000000000005 -1591.67590703 16 1.587156269120e+03 -6.724284710104e+03 2.059914867058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08028260e+00 1.34785686e-02 -1.78450133e-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 17 17 8 8 7 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 1 0.028694628 0.029156452 -0.007494872 0.011687080 -0.033486681 0.020736776 0.021266821 -0.021891145 0.012784113 -0.018729660 0.026892078 0.023047474 -0.001304665 -0.000820915 0.002228674 0.021758910 -0.002787597 -0.002856777 0.005728262 -0.004171611 -0.007080082 0.002321204 -0.000757173 0.010664302 -0.010084576 0.001129588 -0.003614790 -0.003025624 0.001840288 -0.014979272 -0.023651013 -0.016256649 0.013670692 -0.006160748 0.021183145 -0.025269233 0.001053686 -0.004152367 -0.024675404 -0.000588664 0.003855178 -0.009213542 -0.009346646 0.001871851 -0.009258811 -0.005274747 0.012924907 0.020572149 -0.006553560 -0.014289548 0.005317396 0.006892971 -0.001722201 0.000040397 -0.002652067 0.003535191 -0.004102757 0.005581766 0.000196822 0.004215637 -0.006366460 0.001440406 0.002631549 0.006439670 -0.001114384 -0.000860042 -0.005002785 0.001236678 -0.001058380 0.001418819 -0.003605452 0.003590173 -0.004750602 -0.000025222 -0.002090744 0.004519327 0.002136688 -0.002519038 -0.001372411 0.000648854 -0.006072771 -0.006608424 0.000469647 0.001455902 -0.007839838 0.002736124 0.001058670 -0.002963483 0.005206514 -0.003886382 0.006430069 -0.001206546 0.004306526 0.005115338 -0.007628230 0.002352036 -0.003119632 -0.005963162 -0.006877627 -0.003512948 0.003418472 0.003238061 0.033486681 0.010822930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1591.70259188180 -1591.70263493889 -0.000043057094 -1591.70263376621 0.000001172681 -1591.70262265535 0.000011110859 -1591.70262316409 -0.000000508742 -1591.70262297972 0.000000184374 -1591.70262323074 -0.000000251023 -1591.70262324012 -0.000000009375 -1591.70262324030 -0.000000000180 -1591.70262324037 -0.000000000073 -1591.70262324036 0.000000000007 -1591.70262324 11 1.585794007735e+03 -6.674353302861e+03 2.035788618126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690867 -100.685901 -18.789574 -18.784286 -14.034413 -9.965402 -9.963784 -9.960920 -9.959997 -9.956005 -9.953288 -9.947467 -9.941805 -9.939976 -9.913871 -9.910154 -9.905470 -9.169498 -9.164505 -6.995148 -6.990158 -6.981738 -6.981469 -6.976751 -6.976493 -0.970236 -0.948138 -0.877858 -0.779577 -0.775459 -0.762969 -0.696312 -0.692858 -0.682475 -0.647592 -0.627762 -0.617549 -0.583656 -0.574579 -0.538921 -0.530092 -0.485532 -0.462642 -0.460934 -0.446462 -0.434355 -0.428643 -0.418678 -0.415325 -0.410517 -0.403794 -0.395275 -0.386813 -0.379208 -0.371742 -0.361287 -0.352243 -0.348262 -0.346447 -0.338992 -0.332282 -0.323976 -0.304360 -0.293038 -0.261166 -0.258815 -0.256515 -0.254567 -0.252149 -0.248156 -0.223601 -0.206551 -0.179986 -0.044508 -0.040487 -0.036880 -0.017126 0.023412 0.051700 0.069208 0.076147 0.081886 0.089719 0.098092 0.105864 0.110664 0.116133 0.127281 0.132489 0.138993 0.145827 0.149530 0.151246 0.154970 0.157884 0.166885 0.169792 0.172846 0.176922 0.184877 0.190444 0.205853 0.208686 0.214238 0.221657 0.227277 0.234475 0.244983 0.250392 0.260462 0.264556 0.276288 0.283506 0.290177 0.300471 0.305703 0.313016 0.317965 0.325159 0.339926 0.346910 0.354271 0.364208 0.371380 0.386609 0.391076 0.395498 0.398593 0.408294 0.425788 0.429069 0.431518 0.444894 0.456556 0.463299 0.477206 0.491660 0.512753 0.537085 0.546579 0.561627 0.580842 0.609267 0.617816 0.626026 0.639206 0.645718 0.651020 0.695209 0.707118 0.709335 0.714078 0.723379 0.757308 0.767763 0.804854 0.822449 0.841886 0.849068 0.869186 0.879429 0.887292 0.890695 0.902958 0.927001 0.947517 0.955911 0.965211 0.972847 0.985548 0.998019 1.020900 1.047121 1.053424 1.063578 1.077868 1.097581 1.111706 1.116133 1.139370 1.141537 1.151272 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22404 0.97397 1.01227 1.08101 0.92893 1.79042 1.79844 1.79857 0.22873 0.22812 0.22814 0.76163 0.86308 0.86478 0.73364 0.91150 0.89624 0.74383 1.22404 0.97397 1.01228 1.08098 0.92860 1.80209 1.78863 1.79669 0.22787 0.22890 0.22827 0.90951 0.73821 0.84097 0.96463 0.71545 0.86377 1.13232 0.85944 0.93562 0.92843 1.34541 1.13062 0.95327 0.47546 0.38664 0.18410 1.13233 0.85941 0.94041 0.91624 1.13001 1.04942 1.24623 0.34409 0.28574 0.40159 1.15915 0.83112 0.80509 0.76475 0.92017 1.02072 1.12956 0.04618 0.24199 0.28241 1.17438 0.81396 0.75817 0.36656 0.83751 0.82883 0.90641 -0.11650 0.19312 -0.11958 1.17432 0.81424 0.73421 0.62606 0.84250 0.85672 0.93847 0.13660 0.04209 0.18689 1.17433 0.81418 0.73428 0.64500 0.98315 0.77277 0.87907 0.22585 0.04955 0.12805 1.17435 0.81389 0.75540 0.37235 0.93192 0.86184 0.76007 0.06165 0.20398 0.01232 1.17431 0.81408 0.74461 0.54852 0.93363 0.82749 0.87591 0.10010 0.25414 0.10459 1.17449 0.81405 0.73582 0.77969 0.80674 0.85672 0.91368 0.17104 0.10772 0.23297 1.17450 0.81407 0.73814 0.76230 0.96192 0.74148 0.87038 0.27531 0.08313 0.14799 1.17444 0.81391 0.76787 0.33807 0.81240 0.84294 0.87991 -0.01608 0.17864 -0.05368 1.17440 0.81412 0.75274 0.53969 0.91080 0.78334 0.91403 -0.03868 0.22910 0.14507 1.17434 0.81408 0.74826 0.55725 0.94167 0.80719 0.88079 0.14616 0.22372 0.09574 1.17439 0.81429 0.74719 0.69552 0.96490 0.83113 0.82624 0.19252 0.13973 0.13629 1.17438 0.81432 0.74703 0.69544 0.97308 0.70973 0.94323 0.19827 0.07688 0.19499 0.51385 0.24282 0.51350 0.25610 0.51417 0.25431 0.50528 0.18188 0.51700 0.24248 0.51066 0.19698 0.51012 0.21826 0.51033 0.21367 0.51280 0.22195 0.51567 0.25616 0.51107 0.23371 0.50951 0.23398 0.51284 0.26309 0.51402 0.25643 0.50898 0.23591 0.51274 0.26536 0.51406 0.25617 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 Cl Cl O O N 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 H -0.067357 -0.068686 -0.331298 -0.305476 -0.201130 0.357149 -0.352095 -0.406229 0.052241 -0.377380 -0.592916 -0.569219 0.261600 -0.224603 -0.389218 -0.522193 -0.527335 0.243335 0.230403 0.231521 0.312840 0.240512 0.292368 0.271621 0.276001 0.265243 0.228172 0.255224 0.256509 0.224074 0.229547 0.255107 0.221898 0.229767 0.00000 -6.53623443e-01 1.49635575e-01 2.07082330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6613 0.3803 0.5264 1.7838 -122.4155 -131.3505 -107.6357 2.1972 -0.7567 5.2372 -1.9483 -10.8833 12.8316 2.1972 -0.7567 5.2372 -174.4926 43.8421 13.1264 -103.2091 -38.5014 13.4442 -58.5837 18.2900 -0.3285 25.0352 -4420.1124 -3028.6469 -1114.9771 -185.5893 199.0901 -113.8518 442.3213 162.0050 356.5691 -1326.7110 -874.2711 -659.8691 148.5287 61.8905 -70.5250 0 -1591.7026232 6.269E-9 5.223E-5 -1.4484811,-8.0914632,9.5399443,1.6335676,-0.5626085,3.8936931 C01 [X(C12H17Cl2N1O2)] -0.6536234 0.1496356 0.2070823 @ -0.000014586 -0.000007773 0.000003238 0.000005559 -0.000004194 0.000003357 -0.000043390 0.000014413 -0.000089416 0.000083343 0.000086902 -0.000023008 0.000162831 -0.000292809 -0.000038210 -0.000013904 0.000089850 0.000089074 -0.000125747 0.000150291 0.000105015 -0.000037432 0.000116901 -0.000075670 -0.000041362 -0.000058236 0.000083692 0.000000597 0.000006557 -0.000070782 0.000017816 -0.000020399 -0.000013199 0.000011884 0.000039283 -0.000011393 -0.000089838 -0.000018791 0.000020781 -0.000022266 -0.000002459 0.000006451 0.000050305 0.000005438 -0.000021967 -0.000008282 0.000006053 0.000007479 -0.000025084 -0.000043707 0.000044398 0.000016906 -0.000025912 0.000016486 0.000014146 -0.000055918 -0.000067293 0.000020328 0.000007873 0.000032649 0.000017743 0.000018063 0.000015669 0.000010011 -0.000005729 0.000020910 0.000004551 0.000008624 -0.000008977 0.000002222 0.000016898 -0.000003362 -0.000005766 -0.000004152 -0.000004467 0.000014580 -0.000006385 0.000005785 -0.000014304 -0.000007387 -0.000007595 -0.000006524 -0.000011836 -0.000008756 0.000000412 -0.000004605 0.000003159 -0.000005661 0.000016923 0.000002294 -0.000013027 0.000004557 0.000003575 0.000011958 -0.000003740 -0.000001069 0.000024609 -0.000019691 0.000001557 -0.000002630 0.000005097 -0.000020407 261.0398999999998 AuxInfo=1/0/N:17,16,14,10,15,11,12,7,8,6,13,9,1,2,5,4,3/E:(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s6;s1s7;s2s8;s4s9;s10;s13s14;s3;s4;s7;s7;s8;s8;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000020192 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:17,16,14,10,15,11,12,7,8,6,13,9,1,2,5,4,3/E:(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s6;s1s7;s2s8;s4s9;s10;s13s14;s3;s4;s7;s7;s8;s8;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4377.inp" -scrdir="/scratch/" chk=000020192-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 000020192 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 35 16 16 14 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 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 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 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| 0.000215 0.000062 0.052289 0.017544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.198405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.0680410078 220 500 220 73 73 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 0 261.0398999999998 AuxInfo=1/0/N:17,16,14,10,15,11,12,7,8,6,13,9,1,2,5,4,3/E:(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s6;s1s7;s2s8;s4s9;s10;s13s14;s3;s4;s7;s7;s8;s8;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.451818 0.000000 6.628810 4.890135 0.000000 8.293485 7.077180 2.855972 0.000000 4.144507 4.162876 2.880066 4.961676 0.000000 4.836913 4.951257 2.470533 3.779906 1.425976 0.000000 2.804661 4.866269 4.303744 6.239781 1.478481 2.507588 0.000000 5.202775 2.810515 2.886022 5.375063 1.484658 2.527181 2.513229 0.000000 6.074462 5.260431 1.421108 2.470953 2.490980 1.433497 3.806317 3.072642 0.000000 4.725477 5.954359 3.749642 4.227270 2.488742 1.427473 2.922930 3.741269 2.443688 0.000000 1.891564 6.236010 4.746262 6.520836 2.466960 3.137810 1.537178 3.656599 4.263800 3.380042 0.000000 5.899269 1.894744 3.934358 6.004235 2.485760 3.244948 3.183235 1.540347 3.883792 4.123524 4.627650 0.000000 7.024662 6.381487 2.456992 1.413861 3.788986 2.480290 4.970302 4.437183 1.422328 2.814465 5.308112 5.036376 0.000000 5.868105 6.989130 4.238126 3.705620 3.780862 2.473554 4.320974 4.926526 2.819625 1.410005 4.595738 5.247446 2.427837 0.000000 6.941843 7.180408 3.752617 2.418046 4.303271 2.877324 5.188121 5.220584 2.464394 2.453716 5.451243 5.638695 1.411000 1.410077 0.000000 6.930159 6.123369 1.483270 3.136798 3.810443 3.451245 5.044128 3.979475 2.428480 4.603017 5.061466 5.245978 3.102594 4.959011 4.358524 0.000000 9.163486 6.580971 3.036484 1.481757 5.413643 4.427109 6.820743 5.434940 3.091215 5.081108 7.344547 5.863107 2.449599 4.728553 3.531663 3.570642 0.000000 3.003495 4.459298 4.833769 7.058106 2.102749 3.399848 1.103461 2.501249 4.588375 3.964230 2.163644 3.052680 5.854635 5.372013 6.190696 5.579407 7.490724 0.000000 2.899994 5.194490 4.972937 6.556406 2.174730 2.801990 1.108593 3.197207 4.223783 2.715430 2.177602 3.409525 5.197263 4.070466 5.149265 5.840574 7.160569 1.771828 0.000000 5.009003 2.966620 3.603802 6.283797 2.120485 3.406156 2.658277 1.104784 3.983243 4.582426 3.633258 2.176873 5.391081 5.842656 6.192854 4.426781 6.353974 2.237133 3.506138 0.000000 6.048706 2.984548 2.077068 4.713751 2.120754 2.701438 3.419975 1.099434 2.685589 4.072923 4.348928 2.179210 4.013761 5.048622 5.038369 3.213283 4.615047 3.526069 4.136453 1.783050 0.000000 4.045889 6.153513 4.649950 5.320306 2.732356 2.190391 2.593853 4.033376 3.444367 1.093763 3.071269 4.261420 3.907686 2.159174 3.431448 5.495087 6.146703 3.608706 2.032966 4.735975 4.611146 0.000000 2.431391 6.836757 4.623687 5.955430 2.757192 2.895866 2.204812 4.150614 3.924465 2.853441 1.099225 5.122161 4.738662 3.857014 4.715511 4.840531 6.948725 3.098440 2.582092 4.354230 4.685058 2.654498 0.000000 2.437992 6.313429 4.645737 6.681655 2.789613 3.602791 2.198656 3.706616 4.476388 4.153744 1.099143 4.915737 5.615617 5.322861 5.977972 4.723525 7.455816 2.483076 3.100046 3.451940 4.260351 4.037633 1.810154 0.000000 6.428935 2.435649 3.820792 5.420667 2.802332 3.059188 3.674969 2.203693 3.550482 3.772450 5.092222 1.100230 4.473365 4.688264 4.990258 5.257319 5.215686 3.819204 3.706308 3.105665 2.529264 4.038515 5.381614 5.502903 0.000000 5.439912 2.428530 4.846757 6.851059 2.803186 3.701929 2.962584 2.218392 4.626824 4.314434 4.484615 1.101058 5.757315 5.535008 6.162949 6.097730 6.828167 2.653537 2.960202 2.549942 3.116461 4.167452 5.087629 4.897633 1.811150 0.000000 6.126611 7.835691 5.332653 4.587641 4.653905 3.457138 4.946602 5.854816 3.914725 2.167173 5.136233 6.055197 3.423368 1.095270 2.173259 6.008278 5.633278 6.004172 4.501458 6.741235 6.071147 2.469084 4.336059 5.970844 5.472987 6.204243 0.000000 7.886025 8.123581 4.615927 2.614350 5.396366 3.970419 6.259196 6.280473 3.444761 3.456643 6.460355 6.643271 2.162538 2.198708 1.093449 5.086663 3.725067 7.273462 6.170336 7.264872 6.038160 4.347180 5.655384 6.986900 5.921122 7.177811 2.539763 0.000000 7.631001 6.973023 2.134653 2.489038 4.605185 3.945908 5.836423 4.902901 2.720662 4.880118 5.784535 6.055116 2.851880 4.920515 4.066621 1.104596 3.097312 6.485243 6.529050 5.455828 4.127492 5.863282 5.382721 5.535061 5.905333 6.922260 5.916713 4.591435 0.000000 6.095499 6.455365 2.133010 3.817789 3.558214 3.347428 4.553770 3.997158 2.707702 4.410838 4.284593 5.405514 3.501100 4.894270 4.536067 1.105860 4.508470 5.113214 5.412249 4.292810 3.480218 5.177312 4.043918 3.850761 5.550154 6.110352 5.882980 5.327308 1.812742 0.000000 7.554248 6.068726 2.070459 3.921667 4.406373 4.299967 5.638852 4.241413 3.329120 5.559328 5.712753 5.513702 4.063032 5.997615 5.383396 1.100917 4.020628 5.996856 6.520338 4.514377 3.350109 6.409375 5.649312 5.225426 5.633987 6.420389 7.062964 6.090512 1.812435 1.809049 0.000000 8.811222 5.718230 2.354135 2.141903 4.894280 4.155611 6.357680 4.680317 2.840239 5.079485 6.957371 5.171261 2.743838 5.033277 4.030960 3.027293 1.103991 6.902275 6.810703 5.527320 3.755351 6.102102 6.713196 6.969229 4.653628 6.200482 6.035206 4.466767 2.854643 4.047772 3.280786 0.000000 9.456346 6.506714 3.689847 2.130589 5.660209 4.628061 7.024900 5.657465 3.485233 5.103050 7.707334 5.800249 2.755461 4.662994 3.534287 4.492010 1.106486 7.696688 7.213398 6.659922 4.943970 6.115337 7.321337 7.948636 4.990830 6.718545 5.468878 3.635472 4.115594 5.375153 4.973486 1.811185 0.000000 10.091721 7.487061 3.846653 2.064975 6.413223 5.440779 7.823880 6.407213 4.056892 6.081446 8.254722 6.892171 3.336285 5.631072 4.336373 4.053921 1.100656 8.488417 8.206656 7.268196 5.519509 7.162014 7.822648 8.293907 6.272978 7.882678 6.484783 4.331870 3.382163 5.032729 4.360438 1.812997 1.806282 0.000000 C12H17Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:17,16,14,10,15,11,12,7,8,6,13,9,1,2,5,4,3/E:(6,7)(8,9)(13,14)/CRV:3.3,4.3,5.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s6;s1s7;s2s8;s4s9;s10;s13s14;s3;s4;s7;s7;s8;s8;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3461122 0.2496973 0.1731016 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= 10440 NPrTT= 51127 LenC2= 9267 LenP2D= 29415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.51D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1591.49075398347 -1591.54417085770 -0.053416874233 -1591.66450979634 -0.120338938637 -1591.67771979366 -0.013209997320 -1591.70144723039 -0.023727436733 -1591.70250593189 -0.001058701499 -1591.70253723252 -0.000031300634 -1591.70255892242 -0.000021689896 -1591.70255989547 -0.000000973054 -1591.70257142979 -0.000011534315 -1591.70257177824 -0.000000348447 -1591.70257162024 0.000000157997 -1591.70257191081 -0.000000290573 -1591.70257192148 -0.000000010664 -1591.70257192203 -0.000000000557 -1591.70257192204 -0.000000000009 -1591.70257192203 0.000000000009 -1591.70257192 17 1.585794144940e+03 -6.674353599317e+03 2.035788841447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907109. 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= 24310 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= 1.07D-14 1.00D-09 XBig12= 3.33D+02 8.46D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.42D+01 1.67D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.14D-01 4.45D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.34D-04 1.02D-03. 68 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.88D-08 9.28D-06. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.35D-12 6.78D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.71D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.866 -2.465 169.735 5.561 25.406 131.227 343.136 -12.190 287.948 19.087 71.425 228.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2686.500S 2017-04-27T01:27:01.000+02:00 -100.69087 -100.68591 -18.78957 -18.78428 -14.03441 -9.96540 -9.96379 -9.96092 -9.95998 -9.95601 -9.95329 -9.94746 -9.94180 -9.93998 -9.91386 -9.91014 -9.90546 -9.16950 -9.16451 -6.99515 -6.99016 -6.98174 -6.98147 -6.97676 -6.97650 -0.97023 -0.94813 -0.87786 -0.77957 -0.77546 -0.76297 -0.69631 -0.69286 -0.68247 -0.64759 -0.62776 -0.61755 -0.58365 -0.57458 -0.53892 -0.53009 -0.48553 -0.46264 -0.46093 -0.44646 -0.43435 -0.42864 -0.41868 -0.41532 -0.41052 -0.40379 -0.39528 -0.38681 -0.37921 -0.37174 -0.36129 -0.35224 -0.34826 -0.34644 -0.33899 -0.33228 -0.32397 -0.30436 -0.29303 -0.26116 -0.25882 -0.25651 -0.25456 -0.25215 -0.24815 -0.22360 -0.20655 -0.17998 -0.04450 -0.04048 -0.03688 -0.01712 0.02341 0.05170 0.06920 0.07615 0.08189 0.08971 0.09807 0.10588 0.11067 0.11613 0.12728 0.13249 0.13900 0.14583 0.14952 0.15125 0.15498 0.15788 0.16689 0.16979 0.17285 0.17693 0.18488 0.19045 0.20587 0.20871 0.21424 0.22168 0.22729 0.23448 0.24499 0.25040 0.26047 0.26458 0.27628 0.28352 0.29020 0.30051 0.30572 0.31302 0.31797 0.32518 0.33994 0.34692 0.35427 0.36421 0.37139 0.38659 0.39109 0.39551 0.39860 0.40833 0.42577 0.42911 0.43151 0.44489 0.45653 0.46325 0.47719 0.49164 0.51277 0.53708 0.54659 0.56161 0.58079 0.60926 0.61783 0.62601 0.63921 0.64568 0.65104 0.69524 0.70712 0.70933 0.71407 0.72340 0.75730 0.76778 0.80486 0.82246 0.84190 0.84908 0.86919 0.87943 0.88730 0.89069 0.90298 0.92700 0.94756 0.95592 0.96523 0.97286 0.98554 0.99801 1.02088 1.04713 1.05343 1.06357 1.07787 1.09759 1.11170 1.11614 1.13940 1.14155 1.15132 1.16888 1.17492 1.18304 1.18956 1.20539 1.23330 1.25937 1.31226 1.41060 1.47346 1.55646 1.73281 1.75447 5.90163 5.90415 5.90709 5.90959 5.92267 5.92640 8.66603 8.68315 22.28615 22.47993 22.49907 22.51396 22.53177 22.55370 22.58305 22.60462 22.61966 22.65245 22.68999 22.77592 31.55760 41.54977 41.56318 217.54064 217.55988 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 Cl Cl O O N 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 H -0.067371 -0.068669 -0.331195 -0.305523 -0.201276 0.357667 -0.352042 -0.406263 0.052006 -0.377608 -0.592910 -0.569305 0.261832 -0.224611 -0.389388 -0.522160 -0.527335 0.243303 0.230394 0.231525 0.312886 0.240496 0.292370 0.271638 0.276002 0.265250 0.228146 0.255268 0.256508 0.224068 0.229533 0.255103 0.221889 0.229771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C C C C C C -0.067371 -0.068669 -0.331195 -0.305523 -0.201276 0.357667 0.121655 0.138148 0.052006 -0.137112 -0.028902 -0.028053 0.261832 0.003535 -0.134120 0.187950 0.179429 0.00000 6.07637926e-01 -2.88540166e-01 1.99446430e-01 2.03866257e+02 -2.46542272e+00 1.69735394e+02 5.56074806e+00 2.54057918e+01 1.31227133e+02 -7.5878 -6.4853 -1.3362 0.0019 0.0024 0.0031 25.3057 32.0024 39.5306 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 25.2433 31.8730 39.5124 48.7352 70.9054 78.6935 94.2088 98.1447 113.1048 154.4312 161.6008 166.2668 195.1432 204.8156 216.7317 230.7013 242.3642 275.3236 341.8649 366.1891 373.8318 394.0457 448.0736 501.0709 516.9855 556.7627 570.8240 617.6079 632.8051 672.8961 698.5481 736.4175 773.0228 786.4626 787.1341 793.2009 847.5106 868.9960 939.3451 951.2082 958.4024 1000.7242 1004.0063 1031.2954 1052.4027 1058.6053 1072.8046 1110.1174 1111.5725 1113.0017 1145.2564 1153.9173 1162.2623 1172.8238 1200.2574 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