Gaussian 09 GINC-KIMIK2024 CBGUSER 000251946 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.4827999999999 0 1 AuxInfo=1/0/N:14,12,9,10,6,7,11,16,15,8,13,1,2,3,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClClO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s11;s12;s13s14;s4s15;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27070.inp" -scrdir="/scratch/" chk=000251946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251946 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 9 10 13 16 6 7 8 9 17 18 10 19 20 11 12 21 22 23 24 13 25 14 26 15 15 27 16 28 1.7899 1.79 1.7351 1.2157 1.4822 1.4822 1.3894 1.529 1.1184 1.1185 1.5289 1.1185 1.1184 1.4235 1.4254 1.107 1.1087 1.107 1.1088 1.3858 1.0869 1.3839 1.0864 1.3991 1.4131 1.0979 1.478 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 9 9 17 5 5 5 10 10 19 5 5 11 1 1 1 6 6 21 2 2 2 7 7 23 8 8 13 8 8 14 3 3 11 12 12 15 13 13 14 4 4 15 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 12 12 6 21 22 21 22 22 7 23 24 23 24 24 13 25 25 14 26 26 11 15 15 15 27 27 14 16 16 15 28 28 116.4403 121.7393 121.8203 111.872 109.7677 109.4008 109.6227 110.6403 105.3303 111.8945 109.7529 109.4032 109.627 110.6328 105.3212 120.5431 120.8882 118.5687 109.958 107.3274 107.4059 111.3227 112.3233 108.2992 109.9427 107.3396 107.4102 111.3238 112.338 108.2822 119.028 121.0534 119.9154 120.2688 120.553 119.1757 117.2351 119.405 123.3599 121.7903 120.4354 117.7743 116.9842 124.0538 118.962 121.8894 120.9882 117.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 12 12 5 5 11 11 8 8 25 25 8 8 26 26 3 3 11 11 12 12 27 27 13 13 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 9 17 18 9 17 18 10 19 20 10 19 20 11 12 11 12 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 13 25 13 25 14 26 14 26 3 15 3 15 15 27 15 27 14 16 14 16 13 16 13 16 4 28 4 28 97.0533 -141.0222 -25.9086 -83.0933 38.8312 153.9449 97.211 -140.8542 -25.7582 -82.6423 39.2925 154.3884 179.5103 -0.4723 -0.6441 179.3733 -77.5078 163.6831 42.0395 160.4845 41.6754 -79.9682 44.748 -74.0611 164.2953 -77.2948 163.8901 42.2573 160.6982 41.8831 -79.7497 44.9745 -73.8406 164.5266 -179.9431 -0.5916 0.04 179.3914 -179.9351 -0.5167 0.0819 179.5004 179.9492 -0.1122 0.5902 -179.4712 -0.1391 179.8762 -179.5655 0.4498 179.9959 -0.0116 0.0585 -179.949 0.0695 -179.9234 -179.9453 0.0617 -179.7051 0.2988 0.2873 -179.7088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7617 LenP2D= 24076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.85D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00393 0.00652 0.00795 0.00942 0.01057 0.01699 0.01817 0.01968 0.01989 0.02043 0.02099 0.02168 0.02190 0.02299 0.02658 0.04000 0.04802 0.05048 0.05396 0.05422 0.05531 0.05686 0.05784 0.07228 0.09569 0.09665 0.13061 0.13620 0.14738 0.15520 0.15982 0.16000 0.16005 0.16035 0.16106 0.16121 0.19530 0.21379 0.22053 0.22211 0.22397 0.22448 0.23233 0.24156 0.24779 0.24899 0.25036 0.25358 0.26898 0.27516 0.29013 0.29808 0.30472 0.31363 0.31766 0.31851 0.31916 0.32693 0.32822 0.32916 0.32931 0.33506 0.33592 0.33916 0.34665 0.34812 0.35276 0.35559 0.36290 0.40111 0.41378 0.43163 0.45131 0.46452 0.48792 0.51098 0.89252 RFO step: Lambda=-1.06429323D-07. 1 2 0.00147743 0.00000096 0.00000072 0.00000019 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 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 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 3.57602 3.57615 3.46625 2.39144 2.78693 2.78539 2.63936 2.90045 2.09395 2.08261 2.90111 2.09487 2.08248 2.70977 2.71735 2.08059 2.07710 2.08052 2.07727 2.64332 2.06209 2.63833 2.06478 2.67825 2.69481 2.07170 2.79197 2.10475 2.05109 2.11442 2.11767 1.99752 1.92041 1.89134 1.88818 1.91382 1.84670 1.99765 1.92136 1.89164 1.88892 1.91285 1.84543 2.11271 2.12283 2.04765 1.93229 1.83824 1.83445 1.94238 1.97331 1.93549 1.93076 1.83876 1.83451 1.94210 1.97546 1.93444 2.09617 2.12046 2.06653 2.10803 2.10808 2.06707 2.03053 2.09853 2.15411 2.13863 2.11045 2.03410 2.02175 2.17209 2.08934 2.15597 2.10926 2.01796 1.76781 -2.38520 -0.37372 -1.37112 0.75906 2.77055 1.76865 -2.38257 -0.37192 -1.37562 0.75635 2.76699 3.12540 -0.01577 -0.01342 3.12860 -1.17503 3.06996 0.87804 2.96048 0.92229 -1.26963 0.95426 -1.08393 3.00733 -1.16635 3.07914 0.88717 2.96729 0.92959 -1.26238 0.96269 -1.07501 3.01621 -3.13503 0.00056 0.00616 -3.14144 3.14008 -0.00563 -0.00110 3.13637 3.14003 -0.00660 0.00426 3.14082 -0.00395 3.13999 -3.14152 0.00242 3.13796 -0.00370 0.00159 -3.14007 0.00372 -3.13781 -3.14012 0.00154 -3.13792 0.00302 0.00360 -3.13864 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00010 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00005 -0.00002 0.00008 -0.00004 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00006 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 0.00006 0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00005 0.00004 -0.00004 0.00001 -0.00004 -0.00002 0.00004 0.00008 -0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00005 -0.00001 -0.00008 0.00008 -0.00044 -0.00045 -0.00041 -0.00045 -0.00046 -0.00042 0.00015 0.00010 0.00014 0.00017 0.00012 0.00015 0.00048 0.00024 0.00047 0.00023 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00004 0.00008 0.00009 0.00002 0.00006 0.00008 -0.00013 -0.00002 0.00010 0.00020 0.00013 0.00014 -0.00010 -0.00008 0.00000 -0.00003 -0.00011 -0.00013 0.00003 0.00002 0.00002 0.00001 -0.00007 -0.00004 -0.00004 -0.00001 0.00004 0.00001 0.00005 0.00001 -0.00001 -0.00008 0.00002 -0.00005 0.00018 0.00025 -0.00012 -0.00015 -0.00004 -0.00006 0.00015 -0.00017 0.00004 -0.00002 -0.00007 0.00000 0.00004 0.00001 0.00006 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00004 -0.00005 -0.00001 0.00018 0.00007 -0.00014 0.00006 0.00008 -0.00022 0.00021 -0.00004 0.00031 -0.00012 -0.00014 -0.00009 0.00001 0.00004 0.00010 0.00014 -0.00022 0.00001 0.00009 -0.00010 -0.00026 -0.00001 -0.00005 0.00011 0.00014 0.00004 -0.00011 -0.00013 -0.00007 0.00018 0.00008 0.00002 0.00010 -0.00004 -0.00006 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00007 0.00007 0.00011 -0.00018 -0.00009 0.00032 0.00025 0.00009 0.00050 0.00043 0.00170 0.00178 0.00155 0.00152 0.00160 0.00137 -0.00173 -0.00174 -0.00154 -0.00155 0.00064 0.00075 0.00049 0.00028 0.00039 0.00014 0.00034 0.00045 0.00020 0.00022 0.00034 0.00011 0.00019 0.00031 0.00007 0.00032 0.00044 0.00020 -0.00005 -0.00031 -0.00004 -0.00031 0.00001 -0.00024 0.00000 -0.00024 -0.00008 0.00006 0.00018 0.00032 0.00002 -0.00010 0.00026 0.00014 0.00011 0.00020 -0.00004 0.00005 -0.00001 -0.00009 0.00012 0.00003 0.00007 0.00008 0.00016 0.00017 0.00019 0.00024 -0.00005 -0.00010 -0.00005 -0.00005 0.00015 -0.00012 0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00005 -0.00001 0.00012 0.00004 -0.00015 0.00001 0.00014 -0.00020 0.00018 -0.00005 0.00031 -0.00015 -0.00009 -0.00005 -0.00002 0.00005 0.00006 0.00012 -0.00018 0.00009 0.00003 -0.00011 -0.00024 -0.00003 -0.00004 0.00008 0.00014 0.00007 -0.00007 -0.00016 -0.00006 0.00013 0.00009 0.00004 0.00008 0.00000 -0.00008 0.00005 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00006 0.00003 -0.00010 -0.00053 -0.00013 -0.00016 -0.00035 0.00005 0.00001 0.00186 0.00188 0.00169 0.00168 0.00171 0.00152 -0.00126 -0.00150 -0.00108 -0.00132 0.00063 0.00077 0.00050 0.00030 0.00044 0.00017 0.00032 0.00045 0.00019 0.00021 0.00037 0.00015 0.00022 0.00039 0.00017 0.00034 0.00050 0.00028 -0.00018 -0.00034 0.00005 -0.00010 0.00014 -0.00009 -0.00010 -0.00033 -0.00008 0.00004 0.00007 0.00019 0.00006 -0.00008 0.00028 0.00015 0.00004 0.00016 -0.00008 0.00004 0.00003 -0.00008 0.00016 0.00005 0.00006 0.00000 0.00018 0.00012 3.57620 3.57639 3.46620 2.39135 2.78688 2.78534 2.63951 2.90033 2.09400 2.08259 2.90108 2.09486 2.08252 2.70979 2.71740 2.08057 2.07709 2.08049 2.07728 2.64330 2.06206 2.63834 2.06474 2.67820 2.69476 2.07169 2.79209 2.10479 2.05094 2.11443 2.11782 1.99732 1.92060 1.89130 1.88848 1.91367 1.84661 1.99760 1.92133 1.89170 1.88898 1.91297 1.84525 2.11280 2.12286 2.04753 1.93205 1.83821 1.83440 1.94246 1.97344 1.93556 1.93069 1.83859 1.83446 1.94223 1.97555 1.93447 2.09626 2.12046 2.06645 2.10808 2.10807 2.06703 2.03054 2.09855 2.15408 2.13863 2.11048 2.03407 2.02176 2.17210 2.08932 2.15603 2.10929 2.01786 1.76728 -2.38533 -0.37388 -1.37147 0.75911 2.77056 1.77051 -2.38068 -0.37023 -1.37393 0.75806 2.76851 3.12414 -0.01727 -0.01450 3.12728 -1.17440 3.07073 0.87854 2.96078 0.92272 -1.26946 0.95458 -1.08348 3.00752 -1.16614 3.07951 0.88732 2.96751 0.92998 -1.26222 0.96303 -1.07450 3.01648 -3.13521 0.00022 0.00621 -3.14155 3.14022 -0.00572 -0.00120 3.13605 3.13995 -0.00656 0.00433 3.14101 -0.00389 3.13991 -3.14123 0.00257 3.13800 -0.00354 0.00151 -3.14003 0.00375 -3.13789 -3.13995 0.00159 -3.13786 0.00302 0.00378 -3.13852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000019 0.006632 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.914426e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 9 10 13 16 6 7 8 9 17 18 10 19 20 11 12 21 22 23 24 13 25 14 26 15 15 27 16 28 1.8923 1.8924 1.8343 1.2655 1.4748 1.474 1.3967 1.5349 1.1081 1.1021 1.5352 1.1086 1.102 1.4339 1.438 1.101 1.0992 1.101 1.0992 1.3988 1.0912 1.3961 1.0926 1.4173 1.426 1.0963 1.4774 1.1138 -DE/DX = 0.0|-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 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 6 6 7 5 5 5 9 9 17 5 5 5 10 10 19 5 5 11 1 1 1 6 6 21 2 2 2 7 7 23 8 8 13 8 8 14 3 3 11 12 12 15 13 13 14 4 4 15 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 12 12 6 21 22 21 22 22 7 23 24 23 24 24 13 25 25 14 26 26 11 15 15 15 27 27 14 16 16 15 28 28 117.5188 121.1472 121.3338 114.4494 110.0316 108.3658 108.1846 109.654 105.808 114.4567 110.0857 108.3833 108.227 109.598 105.7351 121.0494 121.6292 117.3214 110.712 105.3236 105.106 111.29 113.0621 110.8956 110.6242 105.3529 105.1099 111.2741 113.1856 110.8352 120.1019 121.4937 118.4035 120.7814 120.7838 118.4343 116.3408 120.2372 123.4213 122.5346 120.92 116.5453 115.8379 124.4518 119.7103 123.5278 120.8516 115.6206 -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 = 0.0|-DE/DX = 0.0|-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 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 12 12 5 5 11 11 8 8 25 25 8 8 26 26 3 3 11 11 12 12 27 27 13 13 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 9 17 18 9 17 18 10 19 20 10 19 20 11 12 11 12 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 13 25 13 25 14 26 14 26 3 15 3 15 15 27 15 27 14 16 14 16 13 16 13 16 4 28 4 101.2878 -136.6619 -21.4124 -78.5592 43.4911 158.7406 101.3362 -136.5112 -21.3097 -78.8171 43.3355 158.537 179.0722 -0.9035 -0.7689 179.2554 -67.3243 175.8958 50.308 169.6231 52.8431 -72.7447 54.6753 -62.1047 172.3076 -66.8269 176.4216 50.8308 170.013 53.2615 -72.3293 55.1581 -61.5934 172.8158 -179.6237 0.0319 0.353 -179.9913 179.9135 -0.3224 -0.0631 179.701 179.9105 -0.378 0.2442 179.9558 -0.226 179.9082 -179.9956 0.1387 179.7918 -0.212 0.0909 -179.9128 0.2134 -179.7831 -179.9154 0.0882 -179.7896 0.1731 0.2065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.4827999999999 AuxInfo=1/0/N:14,12,9,10,6,7,11,16,15,8,13,1,2,3,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClClO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s11;s12;s13s14;s4s15;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.979277 0.000000 7.809359 7.142311 0.000000 8.815989 9.030733 4.306326 0.000000 3.311947 3.309473 5.110646 6.412329 0.000000 2.722139 3.477142 6.473406 7.096368 1.482182 0.000000 3.477527 2.721902 5.316061 7.482432 1.482165 2.519926 0.000000 4.357545 4.349939 4.001232 5.049795 1.389352 2.508733 2.509705 0.000000 1.789928 4.799819 7.092999 7.421106 2.494648 1.529011 3.404516 3.278649 0.000000 4.799895 1.790021 5.522948 7.945459 2.494898 3.406307 1.528930 3.276075 4.629111 0.000000 5.331126 4.887223 2.670575 4.809117 2.442657 3.814264 2.894440 1.423451 4.539411 3.411685 0.000000 4.902768 5.327478 4.512788 4.195484 2.448534 2.901061 3.819451 1.425386 3.423718 4.540712 2.449181 0.000000 6.488798 6.137005 1.735108 3.637759 3.694720 4.929596 4.280154 2.420979 5.544557 4.693769 1.385826 2.777831 0.000000 6.154974 6.489385 4.005253 2.811886 3.707290 4.284910 4.945902 2.436248 4.702602 5.556600 2.804176 1.383854 2.397576 0.000000 6.890669 6.878331 2.711432 2.358116 4.236265 5.172128 5.173188 2.846912 5.664544 5.659336 2.451606 2.443803 1.399096 1.413072 0.000000 8.279310 8.278415 3.091984 1.215679 5.713430 6.603615 6.626539 4.324167 7.023945 7.047976 3.821892 3.776891 2.541217 2.490753 1.477988 0.000000 3.689080 3.867870 6.638891 6.689955 2.137500 1.118384 3.375352 2.698369 2.176509 3.975006 4.083521 2.611321 4.999284 3.924944 4.990251 6.340456 0.000000 2.801266 2.757492 7.208950 8.109306 2.132865 1.118450 2.583407 3.380636 2.189621 3.180904 4.549112 3.931165 5.765033 5.306908 6.130884 7.577802 1.778518 0.000000 3.867729 3.689660 4.716676 7.335735 2.137389 3.374547 1.118505 2.701941 3.971448 2.176585 2.609107 4.089386 3.929066 5.021123 4.995557 6.382386 4.236723 3.611086 0.000000 2.756608 2.802513 6.347555 8.403312 2.132847 2.582811 1.118405 3.382476 3.178552 2.189420 3.926342 4.556085 5.303395 5.780778 6.133688 7.597148 3.610972 2.339682 1.778470 0.000000 2.368461 5.394906 8.026801 7.895595 3.441929 2.189590 4.403331 4.153773 1.107013 5.502032 5.492651 4.011933 6.411361 5.234219 6.355914 7.646027 2.423462 2.641111 5.051647 4.111107 0.000000 2.370758 5.531960 6.532801 6.653065 2.666458 2.203418 3.712218 3.004879 1.108749 5.046807 4.165759 2.966958 4.989367 4.074115 5.002458 6.285701 2.682218 3.116177 4.019566 3.696721 1.795984 0.000000 5.392625 2.368737 5.760357 8.670801 3.442548 4.404087 2.189556 4.153888 5.500370 1.107044 4.003955 5.495665 5.233927 6.428089 6.354797 7.687774 5.054552 4.111774 2.424623 2.639428 6.414062 5.892778 0.000000 5.534310 2.370945 4.856351 7.209408 2.668448 3.717190 2.203577 3.001382 5.049713 1.108811 2.951434 4.165839 4.060363 5.000238 4.993435 6.307730 4.027275 3.702165 2.681000 3.116563 5.897312 5.334865 1.795866 0.000000 5.402574 4.614571 2.787449 5.755388 2.703236 4.182488 2.550128 2.191710 4.943550 2.926062 1.086865 3.445465 2.145726 3.890792 3.424861 4.686368 4.647357 4.719218 1.995025 3.583295 5.975114 4.691287 3.255103 2.596968 0.000000 4.623599 5.396691 5.599050 4.832182 2.703108 2.551972 4.182224 2.187744 2.933948 4.941961 3.441486 1.086367 3.864018 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1.09790 1.10323 1.10893 1.12844 1.15775 1.16499 1.18364 1.20294 1.22302 1.28116 1.34215 1.42273 1.45145 1.53619 1.66811 5.86447 5.88724 5.88804 5.89493 5.89766 5.90014 5.91607 5.91909 5.93249 8.65123 8.68967 8.87679 22.25740 22.45230 22.47244 22.51911 22.55038 22.57041 22.57937 22.61061 22.66416 22.73511 22.79304 31.53244 41.53466 217.53056 217.57468 217.79596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71822 -100.70819 -100.70811 -18.75148 -14.05412 -9.97868 -9.97706 -9.97375 -9.97102 -9.97079 -9.96803 -9.96772 -9.92477 -9.92370 -9.92007 -9.91841 -9.19937 -9.18876 -9.18868 -7.02456 -7.01419 -7.01411 -7.01135 -7.01072 -7.00074 -7.00067 -7.00034 -7.00027 -0.97057 -0.90514 -0.84213 -0.81557 -0.81009 -0.77790 -0.71849 -0.71265 -0.68412 -0.66339 -0.61305 -0.59270 -0.56751 -0.55396 -0.52545 -0.49909 -0.48618 -0.46038 -0.44745 -0.44130 -0.42982 -0.41904 -0.41466 -0.40948 -0.40094 -0.38807 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22406 0.97367 1.01217 1.08179 0.92016 1.79328 1.80274 1.79264 0.22808 0.22732 0.22805 0.80330 0.92288 0.79593 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0.84619 0.88028 0.08230 0.22774 0.15609 1.17438 0.81372 0.74280 0.74406 0.92462 0.82989 0.83418 0.10913 0.15843 0.03340 1.17439 0.81393 0.75444 0.57866 0.93471 0.79550 0.88127 0.10485 0.18969 0.16092 1.17425 0.81393 0.74938 0.39907 0.91788 0.85215 0.88042 -0.07744 0.03638 -0.19933 1.17453 0.81391 0.79215 0.45871 0.93498 0.75261 0.84613 0.13166 0.15875 0.15348 0.50857 0.25648 0.50179 0.21315 0.50871 0.25603 0.50180 0.21195 0.50819 0.22205 0.50619 0.20398 0.50811 0.22164 0.50627 0.20336 0.51625 0.22744 0.52023 0.24434 0.50804 0.21754 0.51775 0.29247 4.2147 0.6685 0.6447 4.3158 -140.8275 -117.5546 -111.7276 -6.0554 -7.2855 7.4926 -17.4576 5.8153 11.6423 -6.0554 -7.2855 7.4926 -90.8508 -27.8894 -39.6411 -53.9714 22.3688 22.2540 -19.5211 -9.3255 -11.0131 32.5200 -6461.8315 -1725.8254 -846.8340 -197.0725 -127.4160 -55.5225 -130.2358 98.3439 -153.0272 -1390.0429 -1123.8301 -408.1968 -55.4471 26.4727 -18.9580 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 0 268.4827999999999 AuxInfo=1/0/N:14,12,9,10,6,7,11,16,15,8,13,1,2,3,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClClO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s11;s12;s13s14;s4s15;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.443707 0.000000 7.727564 7.064743 0.000000 8.718077 8.947020 4.458922 0.000000 3.320349 3.312745 5.214191 6.531260 0.000000 2.826872 3.540967 6.572299 7.198765 1.474781 0.000000 3.547747 2.825732 5.378626 7.583780 1.473965 2.521169 0.000000 4.274152 4.268361 4.112820 5.160812 1.396690 2.501310 2.502884 0.000000 1.892347 4.968040 7.208846 7.462321 2.530708 1.534852 3.487988 3.277397 0.000000 4.973332 1.892418 5.502750 8.035012 2.530431 3.488772 1.535204 3.282002 4.760007 0.000000 5.229416 4.798645 2.756443 4.897881 2.464332 3.822022 2.902991 1.433950 4.567400 3.383214 0.000000 4.811592 5.231091 4.629617 4.285079 2.474862 2.913910 3.831098 1.437959 3.388837 4.578701 2.452905 0.000000 6.359289 6.023627 1.834259 3.716740 3.734731 4.955619 4.301756 2.454539 5.569058 4.674779 1.398782 2.796315 0.000000 6.030934 6.366539 4.123425 2.889041 3.745467 4.310021 4.966788 2.464098 4.674105 5.586602 2.811601 1.396144 2.409125 0.000000 6.762534 6.762988 2.826907 2.418629 4.295848 5.216068 5.214223 2.899168 5.675525 5.681533 2.479731 2.474730 1.417267 1.426033 0.000000 8.128516 8.143937 3.197840 1.265498 5.772548 6.648241 6.666950 4.375912 7.027633 7.065266 3.851445 3.809983 2.561372 2.510942 1.477447 0.000000 3.795950 3.769928 6.763155 6.839356 2.126577 1.108072 3.346663 2.710484 2.155254 4.015809 4.101039 2.668856 5.048520 3.998028 5.070906 6.427422 0.000000 2.952176 2.935435 7.292130 8.220257 2.100893 1.102069 2.553876 3.365617 2.169832 3.288415 4.548067 3.947523 5.786748 5.337796 6.177322 7.626956 1.762871 0.000000 3.778394 3.796553 4.817432 7.462776 2.126916 3.346971 1.108559 2.713270 4.014575 2.156474 2.659117 4.108643 3.989442 5.058341 5.065260 6.454197 4.206515 3.539060 0.000000 2.939768 2.953961 6.416802 8.503215 2.100356 2.553493 1.101999 3.366054 3.287810 2.169371 3.935951 4.557339 5.327727 5.795999 6.174096 7.638220 3.538594 2.238550 1.762354 0.000000 2.427834 5.457037 8.225856 8.113455 3.475529 2.189776 4.415055 4.225786 1.101000 5.569220 5.579054 4.123186 6.532853 5.370700 6.506823 7.806411 2.460968 2.539216 5.040039 4.091444 0.000000 2.423475 5.694426 6.731929 6.647433 2.779523 2.210348 3.906629 3.055237 1.099156 5.238960 4.273630 2.889717 5.066828 3.998656 5.013536 6.277782 2.615563 3.104442 4.217919 3.931850 1.812070 0.000000 5.458861 2.428298 5.923989 8.898091 3.475186 4.412959 2.189861 4.232915 5.566413 1.100965 4.123243 5.591778 5.378327 6.553242 6.516282 7.858376 5.038780 4.087177 2.464490 2.535101 6.378093 6.078261 0.000000 5.704472 2.423654 4.738781 7.324871 2.784928 3.914641 2.212242 3.066335 5.245067 1.099244 2.889663 4.290789 4.005656 5.092443 5.026626 6.328180 4.227676 3.939120 2.615675 3.105615 6.086346 5.559633 1.811456 0.000000 5.344179 4.568205 2.816054 5.835464 2.737347 4.207660 2.576480 2.209480 5.015431 2.875312 1.091209 3.460094 2.144632 3.901967 3.445742 4.705554 4.666381 4.729899 2.079275 3.616614 6.064685 4.872475 3.379886 2.434416 0.000000 4.577148 5.336591 5.722073 4.908533 2.741101 2.581385 4.210509 2.206766 2.879295 5.019024 3.456391 1.092633 3.888428 2.143776 3.446611 4.654713 2.082305 3.621448 4.669482 4.733363 3.376919 2.439114 6.068776 4.882959 4.389577 0.000000 6.668680 7.201471 4.977660 2.524206 4.644185 4.964301 5.953182 3.464021 5.175385 6.582787 3.907565 2.173485 3.392689 1.096296 2.152388 2.665438 4.491764 6.008654 6.099152 6.719644 5.706768 4.428024 7.581229 6.094806 4.997511 2.479807 0.000000 8.767320 8.585013 2.688654 2.070660 6.359108 7.388744 7.061871 4.982293 7.822034 7.357509 4.161711 4.672201 2.765718 3.483813 2.201473 1.113787 7.258045 8.319609 6.721222 8.075285 8.670986 7.099436 8.037909 6.559534 4.820387 5.604798 3.765777 0.000000 0.4686069 0.1945794 0.1649908 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7591 LenP2D= 23901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1935.26276567026 -1935.12562897989 0.137136690368 -1935.34661305083 -0.220984070942 -1935.42929186868 -0.082678817844 -1935.50810097052 -0.078809101837 -1935.51151462338 -0.003413652859 -1935.51283280678 -0.001318183401 -1935.51313178001 -0.000298973236 -1935.51316230411 -0.000030524096 -1935.51316361123 -0.000001307126 -1935.51322420195 -0.000060590713 -1935.51322459499 -0.000000393040 -1935.51322444715 0.000000147832 -1935.51322467522 -0.000000228069 -1935.51322468771 -0.000000012481 -1935.51322468851 -0.000000000809 -1935.51322468863 -0.000000000120 -1935.51322468865 -0.000000000012 -1935.51322468865 -0.000000000008 -1935.51322469 19 1.929678520106e+03 -7.375548002006e+03 2.108865625090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65819920e+00 2.63016361e-01 2.53634731e-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 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025201918 -0.006817834 0.027693461 0.025447085 0.010633484 -0.026294300 -0.022183997 0.020842761 0.032841123 -0.036528385 -0.038014112 -0.053244403 0.016989308 0.001600301 0.000695625 -0.004777352 0.007372955 -0.008036403 -0.004203846 -0.008409969 0.007347832 0.009123472 0.001620184 0.001821185 -0.021037293 -0.006974525 -0.026651137 -0.023345891 0.003614984 0.025415690 0.008036606 -0.001267294 -0.002519548 0.003569392 -0.001301367 -0.002708623 0.011772322 -0.008444944 -0.012863800 -0.004500612 -0.005229865 -0.007721504 -0.007662195 -0.002948421 -0.003864591 0.031946531 0.028050540 0.038815566 0.002885393 -0.000675748 0.006814496 -0.008556797 -0.005436913 0.002339525 0.003122237 0.001056240 -0.006313802 -0.009128124 0.004151859 -0.002731388 -0.000093741 0.002372512 0.001705055 0.002978769 0.004278706 -0.002299438 0.000348408 -0.002366157 -0.001737324 0.003535289 -0.003780290 0.002371860 -0.000794605 0.002263188 0.001986846 0.001399456 -0.002526752 -0.002573538 -0.000832874 0.001062110 0.001662899 -0.002710475 0.005274367 0.008048636 0.053244403 0.014678090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1935.53200737945 -1935.53201766465 -0.000010285200 -1935.53201700997 0.000000654685 -1935.53201778000 -0.000000770032 -1935.53201781099 -0.000000030986 -1935.53201781546 -0.000000004468 -1935.53201781577 -0.000000000319 -1935.53201781588 -0.000000000102 -1935.53201781587 0.000000000011 -1935.53201782 9 1.928895428363e+03 -7.337399061170e+03 2.090238487652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717353 -100.706060 -100.706054 -18.754413 -14.061475 -9.988865 -9.987302 -9.979547 -9.979532 -9.979158 -9.973108 -9.973050 -9.934040 -9.931837 -9.930131 -9.929195 -9.196319 -9.184732 -9.184717 -7.021997 -7.010423 -7.010423 -7.008406 -7.008060 -6.997024 -6.997016 -6.996597 -6.996591 -0.943133 -0.909563 -0.824391 -0.794762 -0.788777 -0.770522 -0.722039 -0.717312 -0.688155 -0.671466 -0.619970 -0.600437 -0.571320 -0.558825 -0.528963 -0.500698 -0.489079 -0.458579 -0.448438 -0.443465 -0.430713 -0.419501 -0.415008 -0.406260 -0.396504 -0.390571 -0.383323 -0.379027 -0.368045 -0.358514 -0.354561 -0.347985 -0.335864 -0.326808 -0.315429 -0.285116 -0.280415 -0.275906 -0.271074 -0.270455 -0.266701 -0.241738 -0.202705 -0.200857 -0.098579 -0.065608 -0.047849 -0.047135 -0.032660 -0.010043 0.052689 0.068043 0.069724 0.077003 0.089189 0.094542 0.097615 0.101190 0.112121 0.127940 0.130591 0.135357 0.145143 0.153379 0.159724 0.168865 0.179080 0.189433 0.207756 0.217556 0.225996 0.230940 0.236941 0.248522 0.264788 0.267811 0.268740 0.276937 0.284436 0.300481 0.301979 0.313117 0.316021 0.319159 0.337190 0.348966 0.354198 0.363171 0.372923 0.387015 0.388981 0.398966 0.408430 0.415067 0.422631 0.427564 0.439307 0.446014 0.458519 0.469691 0.499461 0.518154 0.523429 0.530577 0.562104 0.579966 0.600833 0.605627 0.611861 0.619283 0.667724 0.680152 0.691172 0.691934 0.696179 0.711800 0.726283 0.730079 0.745303 0.751339 0.755382 0.772434 0.811262 0.848974 0.862136 0.871571 0.873796 0.886646 0.901905 0.932293 0.951251 0.954880 0.977525 0.987142 1.040782 1.073249 1.089224 1.095372 1.103021 1.110585 1.119810 1.144458 1.147055 1.164663 1.192232 1.217638 1.279597 1.330667 1.412559 1.443072 1.533166 1.669601 5.864879 5.888079 5.888184 5.895197 5.901902 5.905054 5.914498 5.923023 5.924340 8.617106 8.674219 8.829614 22.250861 22.454026 22.463302 22.507320 22.541786 22.560864 22.570662 22.599099 22.649770 22.717060 22.768918 31.524491 41.530008 217.487199 217.550770 217.734231 137.016861 137.017133 137.017134 29.117731 22.046779 15.955420 15.957238 15.957735 15.957743 15.955755 15.957880 15.958013 15.953230 15.954058 15.953095 15.954188 21.398208 21.398323 21.398311 20.479349 20.479833 20.479844 20.497556 20.497448 20.497138 20.497133 20.497839 20.497836 2.651899 1.800844 1.934293 2.212561 2.381448 2.336972 1.921115 2.006880 2.046009 1.961999 1.664196 1.769893 1.517082 1.723546 1.484850 1.365363 1.243968 1.199554 1.277238 1.283474 1.379058 1.354131 1.460093 1.567362 1.611899 1.346890 1.440354 1.109005 1.729915 1.825000 1.940128 1.603665 1.574415 1.676144 1.796362 2.388478 1.953208 2.335585 2.306920 2.318731 1.966004 1.654379 1.685428 2.292562 1.858839 1.600827 2.394134 2.268089 2.712364 1.812609 1.719820 1.388610 1.319079 1.291089 1.103777 1.320435 1.377639 1.580044 1.623682 1.414487 1.485824 1.266670 1.354656 1.357541 1.274141 1.454244 1.269035 1.354567 1.651950 1.461211 1.244822 1.304757 1.623627 1.325563 1.543912 1.435181 1.429481 2.096679 1.980217 1.868724 1.497175 1.829712 1.752913 1.499814 1.563719 1.906633 2.090379 1.999164 2.315424 2.289301 1.736726 1.759296 2.120659 2.171507 2.408704 1.743382 1.904385 1.677724 1.929470 2.581962 2.273432 1.928006 2.149601 2.443572 2.936294 3.178001 2.236348 3.125819 3.009702 2.485515 3.045016 3.038014 2.949140 2.450247 2.884872 2.840814 3.096640 2.746282 3.180313 2.723314 2.638560 2.733062 2.493904 3.043894 2.840231 2.942538 3.025261 2.991546 2.980870 3.112757 2.936017 2.988718 3.043073 2.966340 3.143506 2.939682 2.658676 2.716003 2.969420 2.701919 2.840406 2.837791 3.054325 2.796839 2.817767 2.879219 3.129168 3.013434 2.849091 3.018242 4.168946 5.024559 16.518195 16.521129 16.521192 16.552974 16.571854 16.566132 16.516745 16.537150 16.516182 34.749398 34.774612 34.872976 57.411363 57.408567 57.407511 57.407188 57.400191 57.383660 57.398638 57.384205 57.394916 57.402037 57.384283 80.070190 105.845237 561.679668 561.749268 561.963079 1.928895428363D+03 PT1889.200S Thu Feb 8 10:00:13 2018 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 Cl Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.004007 -0.003900 -0.009162 -0.191080 -0.142520 -0.428954 -0.435422 0.517815 -0.589563 -0.588487 -0.343065 -0.382758 -0.364610 -0.388359 0.453308 -0.216905 0.234958 0.285061 0.235258 0.286255 0.269755 0.289834 0.270250 0.290367 0.256310 0.235426 0.274417 0.189780 0.00000 -9.98887 -9.98730 -9.97955 -9.97953 -9.97916 -9.97311 -9.97305 -9.93404 -9.93184 -9.93013 -9.92919 -9.19632 -9.18473 -9.18472 -7.02200 -7.01042 -7.01042 -7.00841 -7.00806 -6.99702 -6.99702 -6.99660 -6.99659 -0.94313 -0.90956 -0.82439 -0.79476 -0.78878 -0.77052 -0.72204 -0.71731 -0.68816 -0.67147 -0.61997 -0.60044 -0.57132 -0.55882 -0.52896 -0.50070 -0.48908 -0.45858 -0.44844 -0.44346 -0.43071 -0.41950 -0.41501 -0.40626 -0.39650 -0.39057 -0.38332 -0.37903 -0.36804 -0.35851 -0.35456 -0.34799 -0.33586 -0.32681 -0.31543 -0.28512 -0.28041 -0.27591 -0.27107 -0.27046 -0.26670 -0.24174 -0.20270 -0.20086 -0.09858 -0.06561 -0.04785 -0.04714 -0.03266 -0.01004 0.05269 0.06804 0.06972 0.07700 0.08919 0.09454 0.09762 0.10119 0.11212 0.12794 0.13059 0.13536 0.14514 0.15338 0.15972 0.16887 0.17908 0.18943 0.20776 0.21756 0.22600 0.23094 0.23694 0.24852 0.26479 0.26781 0.26874 0.27694 0.28444 0.30048 0.30198 0.31312 0.31602 0.31916 0.33719 0.34897 0.35420 0.36317 0.37292 0.38702 0.38898 0.39897 0.40843 0.41507 0.42263 0.42756 0.43931 0.44601 0.45852 0.46969 0.49946 0.51815 0.52343 0.53058 0.56210 0.57997 0.60083 0.60563 0.61186 0.61928 0.66772 0.68015 0.69117 0.69193 0.69618 0.71180 0.72628 0.73008 0.74530 0.75134 0.75538 0.77243 0.81126 0.84897 0.86214 0.87157 0.87380 0.88665 0.90191 0.93229 0.95125 0.95488 0.97753 0.98714 1.04078 1.07325 1.08922 1.09537 1.10302 1.11059 1.11981 1.14446 1.14705 1.16466 1.19223 1.21764 1.27960 1.33067 1.41256 1.44307 1.53317 1.66960 5.86488 5.88808 5.88818 5.89520 5.90190 5.90505 5.91450 5.92302 5.92434 8.61711 8.67422 8.82961 22.25086 22.45403 22.46330 22.50732 22.54179 22.56086 22.57066 22.59910 22.64977 22.71706 22.76892 31.52449 41.53001 217.48720 217.55077 217.73423 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 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-0.19635 0.21338 -0.03708 -1.82480 0.00115 -0.00086 -0.00252 0.00092 0.09391 0.09079 0.17887 0.01082 0.00805 -0.00216 -0.00431 -0.15226 -0.08312 -0.00101 -0.00658 -0.05835 0.03949 -0.02513 -0.04549 -0.00791 0.05503 -0.09905 0.00311 -0.00418 -0.13589 -0.00061 -0.00095 -0.02778 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22404 0.97397 1.01234 1.08241 0.92674 1.79690 1.80207 1.78840 0.22823 0.22769 0.22880 0.84405 0.91066 0.73694 0.86276 0.97706 0.68777 0.74383 1.22404 0.97397 1.01233 1.08245 0.92665 1.79638 1.80144 1.78957 0.22828 0.22772 0.22871 0.83729 0.90273 0.75167 0.85178 0.96468 0.71105 0.74384 1.22401 0.97478 1.00999 1.08834 0.93316 1.79796 1.79778 1.79168 0.22760 0.22804 0.22838 0.86290 0.85627 0.78015 0.86057 0.88438 0.76422 1.13256 0.85915 0.97835 0.86462 1.28489 1.00005 1.07107 0.41037 0.32276 0.29941 1.15910 0.83116 0.80928 0.72576 0.94261 1.11751 1.03086 0.02112 0.32641 0.16440 1.17430 0.81425 0.73445 0.62473 0.90983 0.86386 0.87108 0.20063 0.05908 0.16589 1.17430 0.81426 0.73421 0.62609 0.93725 0.84734 0.86079 0.23201 0.04316 0.15489 1.17443 0.81409 0.77052 0.31318 0.83766 0.83223 0.89135 -0.10000 0.06629 -0.08876 1.17447 0.81410 0.73462 0.77360 0.89793 0.91189 0.77414 0.22066 0.12168 0.13402 1.17447 0.81410 0.73446 0.77428 0.89101 0.90212 0.79091 0.21386 0.11692 0.14421 1.17426 0.81405 0.74321 0.51332 0.89823 0.86560 0.89088 -0.01107 0.24045 0.18803 1.17429 0.81410 0.74527 0.53245 0.92662 0.84347 0.87397 0.07508 0.22492 0.15336 1.17452 0.81374 0.73965 0.78698 0.90443 0.81052 0.80259 0.09999 0.15185 0.04100 1.17441 0.81394 0.75509 0.58627 0.92834 0.79630 0.87443 0.10469 0.19063 0.16304 1.17429 0.81396 0.75039 0.41573 0.91548 0.84639 0.87097 -0.08717 0.03021 -0.18988 1.17460 0.81395 0.79025 0.48259 0.92139 0.74299 0.83143 0.12928 0.16647 0.15755 0.51064 0.24641 0.50953 0.21128 0.51051 0.24558 0.50966 0.21001 0.50882 0.22090 0.50991 0.19899 0.50876 0.22036 0.50998 0.19792 0.51410 0.23003 0.51756 0.25001 0.50792 0.21611 0.51045 0.29934 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 Cl Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.054647 -0.054559 -0.054038 -0.223228 -0.128217 -0.418102 -0.424282 0.489021 -0.557086 -0.556313 -0.316965 -0.363530 -0.325278 -0.387148 0.459637 -0.210500 0.242947 0.279188 0.243907 0.280332 0.270289 0.291106 0.270876 0.292098 0.255870 0.232438 0.275969 0.190214 0.00000 1.96633248e+00 2.54848693e-01 1.99940292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9979 0.6478 0.5082 5.0653 -140.4311 -119.9027 -112.0456 -5.9962 -7.3276 9.7170 -16.3046 4.2238 12.0809 -5.9962 -7.3276 9.7170 -44.0941 -28.8954 -41.4284 -49.9804 25.4261 22.0504 -10.4523 -9.8359 -11.0591 39.6898 -6262.5007 -1938.1840 -911.5576 -194.9461 -139.0050 -36.3883 -86.4590 103.8633 -126.3916 -1396.7978 -1099.2969 -447.2449 -28.3683 28.6389 -13.2053 0 -1935.5320178 7.45E-9 1.823E-5 -12.1221042,3.1402781,8.9818261,-4.4580285,-5.4478894,7.2243166 C01 [X(C11H12Cl3N1O1)] 1.9663325 0.2548487 0.1999403 @ 0.000012343 0.000007244 0.000024110 0.000028604 0.000012876 -0.000025221 0.000000899 0.000009151 0.000013012 -0.000025047 -0.000002772 -0.000000372 0.000071070 0.000010767 0.000020840 -0.000017460 -0.000009262 0.000005816 0.000025220 -0.000024140 -0.000027415 -0.000025898 -0.000018388 0.000023615 -0.000019107 -0.000013718 -0.000016896 -0.000037125 0.000004787 0.000047094 -0.000040504 -0.000009963 -0.000016215 -0.000014679 0.000007402 -0.000014628 0.000007047 0.000008994 -0.000008748 0.000004014 0.000013336 0.000018111 0.000041739 -0.000017080 -0.000015241 0.000011846 0.000028606 0.000006839 -0.000006188 0.000015403 -0.000017716 -0.000003918 -0.000015128 0.000003763 0.000013749 -0.000019247 -0.000009591 0.000018351 -0.000007494 0.000003695 -0.000001402 0.000003802 0.000007949 0.000000882 -0.000001172 0.000002679 0.000012432 -0.000002136 -0.000023747 0.000000904 0.000001947 -0.000000246 -0.000021281 -0.000005903 -0.000008868 -0.000014311 0.000016179 0.000003937 -0.000011591 0.000007683 0.000004439 -0.000010591 -0.000001775 -0.000000994 268.4827999999999 AuxInfo=1/0/N:14,12,9,10,6,7,11,16,15,8,13,1,2,3,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClClO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s11;s12;s13s14;s4s15;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251946 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.4827999999999 0 1 AuxInfo=1/0/N:14,12,9,10,6,7,11,16,15,8,13,1,2,3,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClClO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s11;s12;s13s14;s4s15;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27659.inp" -scrdir="/scratch/" chk=000251946-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251946 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000178 0.000059 0.036603 0.008802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.777884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.7331750812 208 468 208 72 72 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 28 28 28 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 0 268.4827999999999 AuxInfo=1/0/N:14,12,9,10,6,7,11,16,15,8,13,1,2,3,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClClO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s11;s12;s13s14;s4s15;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.443707 0.000000 7.727564 7.064743 0.000000 8.718076 8.947019 4.458921 0.000000 3.320349 3.312745 5.214192 6.531260 0.000000 2.826871 3.540967 6.572299 7.198764 1.474780 0.000000 3.547747 2.825732 5.378626 7.583780 1.473966 2.521169 0.000000 4.274152 4.268361 4.112820 5.160812 1.396689 2.501309 2.502884 0.000000 1.892347 4.968040 7.208847 7.462321 2.530708 1.534852 3.487989 3.277398 0.000000 4.973331 1.892417 5.502750 8.035011 2.530430 3.488772 1.535203 3.282001 4.760007 0.000000 5.229416 4.798645 2.756443 4.897881 2.464332 3.822021 2.902991 1.433950 4.567400 3.383214 0.000000 4.811592 5.231091 4.629617 4.285079 2.474861 2.913909 3.831098 1.437959 3.388837 4.578700 2.452905 0.000000 6.359289 6.023628 1.834259 3.716739 3.734731 4.955619 4.301756 2.454540 5.569058 4.674779 1.398782 2.796315 0.000000 6.030934 6.366539 4.123425 2.889040 3.745467 4.310021 4.966789 2.464099 4.674106 5.586602 2.811601 1.396144 2.409125 0.000000 6.762534 6.762988 2.826907 2.418629 4.295848 5.216067 5.214222 2.899168 5.675525 5.681532 2.479731 2.474729 1.417266 1.426033 0.000000 8.128516 8.143937 3.197839 1.265498 5.772548 6.648241 6.666950 4.375912 7.027633 7.065265 3.851445 3.809983 2.561372 2.510941 1.477447 0.000000 3.795949 3.769929 6.763156 6.839355 2.126576 1.108073 3.346663 2.710483 2.155254 4.015809 4.101039 2.668855 5.048520 3.998028 5.070905 6.427421 0.000000 2.952176 2.935434 7.292130 8.220256 2.100893 1.102069 2.553877 3.365616 2.169832 3.288414 4.548067 3.947522 5.786747 5.337795 6.177322 7.626956 1.762871 0.000000 3.778394 3.796552 4.817432 7.462776 2.126917 3.346971 1.108558 2.713270 4.014576 2.156474 2.659118 4.108643 3.989443 5.058342 5.065260 6.454197 4.206516 3.539060 0.000000 2.939768 2.953961 6.416802 8.503214 2.100357 2.553493 1.101999 3.366054 3.287811 2.169371 3.935952 4.557339 5.327727 5.796000 6.174096 7.638220 3.538595 2.238550 1.762354 0.000000 2.427833 5.457037 8.225857 8.113454 3.475529 2.189777 4.415056 4.225785 1.101000 5.569220 5.579054 4.123186 6.532854 5.370700 6.506822 7.806411 2.460968 2.539216 5.040039 4.091445 0.000000 2.423475 5.694426 6.731930 6.647433 2.779523 2.210349 3.906630 3.055237 1.099156 5.238960 4.273630 2.889717 5.066828 3.998656 5.013535 6.277782 2.615563 3.104442 4.217920 3.931851 1.812070 0.000000 5.458861 2.428298 5.923989 8.898090 3.475185 4.412959 2.189860 4.232914 5.566413 1.100965 4.123243 5.591777 5.378327 6.553242 6.516282 7.858376 5.038780 4.087177 2.464489 2.535101 6.378093 6.078262 0.000000 5.704473 2.423654 4.738781 7.324871 2.784928 3.914641 2.212242 3.066335 5.245068 1.099245 2.889663 4.290789 4.005656 5.092443 5.026626 6.328180 4.227677 3.939120 2.615675 3.105616 6.086347 5.559634 1.811456 0.000000 5.344179 4.568204 2.816054 5.835464 2.737347 4.207660 2.576480 2.209480 5.015431 2.875312 1.091209 3.460093 2.144633 3.901968 3.445742 4.705554 4.666381 4.729898 2.079275 3.616614 6.064684 4.872475 3.379886 2.434416 0.000000 4.577147 5.336591 5.722073 4.908533 2.741101 2.581385 4.210509 2.206766 2.879295 5.019024 3.456391 1.092633 3.888428 2.143776 3.446611 4.654713 2.082305 3.621448 4.669483 4.733364 3.376919 2.439114 6.068776 4.882959 4.389576 0.000000 6.668679 7.201472 4.977660 2.524206 4.644185 4.964300 5.953183 3.464022 5.175386 6.582787 3.907566 2.173485 3.392689 1.096296 2.152388 2.665438 4.491764 6.008653 6.099153 6.719645 5.706767 4.428023 7.581229 6.094807 4.997512 2.479808 0.000000 8.767320 8.585012 2.688653 2.070660 6.359108 7.388744 7.061871 4.982293 7.822034 7.357508 4.161710 4.672201 2.765717 3.483813 2.201473 1.113787 7.258044 8.319609 6.721222 8.075285 8.670986 7.099436 8.037909 6.559533 4.820387 5.604798 3.765777 0.000000 C11H12Cl3NO 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 0 268.4827999999999 AuxInfo=1/0/N:14,12,9,10,6,7,11,16,15,8,13,1,2,3,5,4/E:(3,4)(5,6)(12,13)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:28ClClClO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s11;s12;s13s14;s4s15;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4686070 0.1945795 0.1649908 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= 8778 NPrTT= 42564 LenC2= 7591 LenP2D= 23901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1935.29130822893 -1934.60220964922 0.689098579706 -1935.22908316281 -0.626873513588 -1935.50466789779 -0.275584734984 -1935.52168863955 -0.017020741756 -1935.52974438754 -0.008055747995 -1935.53062285415 -0.000878466612 -1935.53148762870 -0.000864774546 -1935.53165150012 -0.000163871421 -1935.53172900723 -0.000077507107 -1935.53174522861 -0.000016221385 -1935.53202254372 -0.000277315108 -1935.53202219668 0.000000347042 -1935.53202283341 -0.000000636735 -1935.53202300656 -0.000000173147 -1935.53202312705 -0.000000120493 -1935.53202312872 -0.000000001669 -1935.53202312880 -0.000000000082 -1935.53202312885 -0.000000000049 -1935.53202312882 0.000000000031 -1935.53202313 20 1.928895599344e+03 -7.337400034771e+03 2.090239237217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810758. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 7.99D+02 2.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 2.70D+02 2.47D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 9.44D-01 1.40D-01. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 1.23D-03 4.09D-03. 65 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 2.12D-07 5.00D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 1.06D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 2.28D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.676 7.709 134.494 3.402 29.519 125.310 495.339 37.296 233.561 21.460 85.653 243.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.400S Thu Feb 8 10:07:26 2018 -100.71735 -100.70604 -100.70603 -18.75441 -14.06146 -9.98886 -9.98730 -9.97955 -9.97954 -9.97916 -9.97311 -9.97305 -9.93404 -9.93183 -9.93013 -9.92919 -9.19632 -9.18472 -9.18470 -7.02199 -7.01041 -7.01040 -7.00840 -7.00806 -6.99701 -6.99699 -6.99658 -6.99657 -0.94313 -0.90956 -0.82439 -0.79476 -0.78877 -0.77052 -0.72204 -0.71731 -0.68816 -0.67146 -0.61997 -0.60043 -0.57132 -0.55882 -0.52896 -0.50070 -0.48908 -0.45858 -0.44844 -0.44346 -0.43071 -0.41950 -0.41501 -0.40626 -0.39650 -0.39057 -0.38332 -0.37903 -0.36804 -0.35851 -0.35456 -0.34798 -0.33586 -0.32681 -0.31543 -0.28512 -0.28041 -0.27590 -0.27105 -0.27044 -0.26669 -0.24174 -0.20270 -0.20086 -0.09858 -0.06561 -0.04785 -0.04713 -0.03266 -0.01004 0.05269 0.06804 0.06973 0.07700 0.08920 0.09453 0.09764 0.10121 0.11213 0.12795 0.13058 0.13537 0.14513 0.15338 0.15973 0.16887 0.17909 0.18943 0.20775 0.21758 0.22601 0.23097 0.23693 0.24854 0.26479 0.26779 0.26876 0.27693 0.28442 0.30046 0.30195 0.31310 0.31602 0.31916 0.33719 0.34896 0.35420 0.36317 0.37294 0.38705 0.38902 0.39901 0.40840 0.41507 0.42264 0.42759 0.43930 0.44602 0.45849 0.46969 0.49947 0.51820 0.52344 0.53059 0.56211 0.58000 0.60084 0.60565 0.61188 0.61927 0.66774 0.68017 0.69116 0.69196 0.69618 0.71181 0.72628 0.73006 0.74530 0.75134 0.75539 0.77243 0.81126 0.84895 0.86214 0.87156 0.87379 0.88664 0.90191 0.93230 0.95125 0.95488 0.97755 0.98716 1.04079 1.07322 1.08923 1.09536 1.10300 1.11059 1.11980 1.14445 1.14701 1.16465 1.19222 1.21764 1.27964 1.33067 1.41256 1.44310 1.53322 1.66961 5.86490 5.88808 5.88821 5.89519 5.90192 5.90507 5.91448 5.92305 5.92435 8.61713 8.67424 8.82962 22.25086 22.45402 22.46330 22.50732 22.54179 22.56086 22.57066 22.59910 22.64977 22.71706 22.76892 31.52450 41.53001 217.48722 217.55079 217.73423 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 Cl Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.054634 -0.054594 -0.054007 -0.223216 -0.128363 -0.418093 -0.424544 0.489026 -0.557121 -0.556272 -0.316972 -0.363380 -0.325322 -0.387084 0.459644 -0.210549 0.242974 0.279204 0.243964 0.280400 0.270309 0.291136 0.270892 0.292111 0.255871 0.232443 0.275939 0.190238 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 Cl Cl Cl O N C C C C C C C C C C C -0.054634 -0.054594 -0.054007 -0.223216 -0.128363 0.104086 0.099820 0.489026 0.004324 0.006731 -0.061101 -0.130937 -0.325322 -0.111145 0.459644 -0.020311 0.00000 1.95156004e+00 3.30091884e-01 2.31682433e-01 2.47676301e+02 7.70919902e+00 1.34493975e+02 3.40243835e+00 2.95189872e+01 1.25309849e+02 -2.0062 -0.0027 -0.0016 0.0009 4.5286 8.7562 27.1695 31.9672 49.4128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0897 31.9118 49.3700 72.0717 85.4542 90.7328 128.8549 159.4842 162.7254 171.7063 189.0029 210.0531 249.2682 318.2629 336.1787 363.7853 380.1828 401.8866 453.0344 455.1742 510.0801 540.9134 594.2413 602.2284 605.5961 613.3486 661.0959 716.1334 727.7653 819.3833 823.4856 841.3622 870.7936 890.5549 918.5261 953.5666 965.5861 997.6697 1007.0425 1012.2301 1031.5688 1050.7349 1147.1643 1163.8772 1177.3576 1178.7325 1235.1549 1241.6553 1257.7101 1275.1803 1300.0306 1306.9569 1347.4714 1355.5045 1359.9611 1381.3881 1394.1644 1438.6917 1441.4663 1443.6283 1471.3175 1489.3144 1517.5083 1529.8395 1585.1554 1628.3194 2942.1729 2987.0167 2989.8652 3058.3670 3058.5664 3079.9397 3086.1418 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