Gaussian 09 GINC-KIMIK2025 CBGUSER 000164176 EM64L-G09RevD.01 4-Sep-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 281.07259999999985 0 1 AuxInfo=1/0/N:19,18,12,8,17,13,16,10,14,5,15,9,6,11,7,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s1s7;s6;s3;s8;s9s12;s4s10;s2s11;s11;s15;s16;s17s18;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17405.inp" -scrdir="/scratch/" chk=000164176.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 000164176 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 R30 1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 9 15 6 11 7 14 6 7 8 10 9 12 20 13 14 21 15 16 13 22 23 24 17 18 25 19 26 19 27 28 1.7327 1.7249 1.3647 1.3831 1.3464 1.3528 1.4014 1.4107 1.4052 1.3873 1.3922 1.392 1.0875 1.397 1.3802 1.0841 1.3848 1.3854 1.3893 1.0857 1.0871 1.085 1.395 1.3949 1.0859 1.3949 1.0871 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 7 3 3 5 4 4 5 5 5 12 1 1 7 6 6 14 3 3 15 8 8 13 9 9 12 4 4 10 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 14 7 8 8 5 10 10 5 9 9 12 20 20 7 13 13 14 21 21 15 16 16 13 22 22 12 23 23 10 24 24 11 17 17 18 25 25 19 26 26 19 27 27 18 28 28 117.5684 118.223 118.0802 121.5868 120.333 121.5499 118.2445 120.2056 121.8468 120.0967 118.0565 120.3924 121.2347 118.3729 120.7599 117.6165 121.6236 117.5402 122.4097 120.0464 120.5403 118.0403 121.4195 119.5807 120.1809 120.2384 120.0138 120.8955 119.0906 124.1043 115.0524 120.8431 121.6979 119.0162 119.2858 119.2874 121.7286 118.9799 120.0078 120.8786 119.1136 120.0034 120.0028 119.9936 119.9961 120.0075 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 14 14 7 7 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 20 20 1 1 7 7 6 6 21 21 3 3 16 16 3 3 15 15 8 8 22 22 2 2 11 11 11 11 25 25 15 15 26 26 16 16 27 27 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 11 11 7 7 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 10 15 16 5 9 10 24 3 10 3 10 4 9 4 9 12 20 12 20 14 21 14 21 1 13 1 13 13 22 13 22 12 23 12 23 4 24 4 24 2 17 2 17 18 25 18 25 9 23 9 23 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 -119.9993 60.0298 -119.9929 60.0347 -0.0157 179.9999 0.0106 179.8484 -179.9748 -0.0044 0.0237 179.9941 0.0129 179.9975 -179.9856 -0.001 -179.9981 -0.0267 0.0003 179.9717 179.9707 0.6706 -0.0006 -179.3007 -0.0038 179.9892 -179.9887 0.0043 -0.0029 179.9947 -179.9752 0.0225 179.9862 -0.0069 -0.007 179.9999 -0.0024 -179.8313 179.315 -0.5139 0.147 -179.9656 -179.8816 0.0058 179.9652 0.7089 -0.0069 -179.2632 0.0062 179.9994 -179.9914 0.0018 179.8908 -0.0889 0.0003 -179.9794 0.0019 -179.834 179.2788 -0.5571 -0.0052 179.9624 179.9749 -0.0575 0.004 -179.9636 179.84 -0.1276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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= 9870 NPrTT= 49879 LenC2= 8575 LenP2D= 27790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.01465 0.01854 0.02049 0.02089 0.02130 0.02146 0.02148 0.02156 0.02158 0.02163 0.02167 0.02183 0.02190 0.02198 0.02211 0.02240 0.02262 0.02272 0.02299 0.02316 0.02345 0.02381 0.02687 0.02796 0.13208 0.15760 0.15800 0.15967 0.16001 0.16002 0.16013 0.16025 0.16074 0.19618 0.20118 0.22099 0.22191 0.22516 0.22960 0.23669 0.24332 0.24618 0.24773 0.24985 0.25057 0.26715 0.29327 0.29747 0.32537 0.35114 0.35146 0.35159 0.35261 0.35288 0.35311 0.35357 0.35438 0.35565 0.39428 0.42102 0.42478 0.42600 0.43520 0.44053 0.45443 0.45736 0.46173 0.46362 0.46865 0.47286 0.47830 0.48535 0.49325 0.51960 0.53865 0.55330 0.57412 RFO step: Lambda=-1.05826008D-08. 1 2 0.00081284 0.00000030 0.00000025 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.42397 3.42585 2.66091 2.67962 2.61944 2.54291 2.71765 2.74525 2.69912 2.63674 2.71423 2.63889 2.06570 2.63603 2.70090 2.06528 2.67199 2.66594 2.69893 2.06874 2.06719 2.07195 2.66242 2.66850 2.06791 2.67193 2.06713 2.67263 2.06828 2.06853 2.08698 2.04652 2.03140 2.14135 2.11043 2.00975 2.16880 2.10455 2.14879 2.09625 2.03814 2.09034 2.07627 2.11656 2.07997 2.07317 2.13004 2.05800 2.12758 2.09761 2.11315 2.07345 2.09283 2.10532 2.10055 2.07730 2.09208 2.09069 2.10042 2.17710 2.02534 2.08074 2.09149 2.08819 2.10348 2.09217 2.06828 2.12271 2.08447 2.08817 2.11052 2.09429 2.08971 2.09918 2.09911 2.08370 2.10036 3.06589 -0.09028 -1.48582 1.74886 0.00021 -3.13853 -0.00396 3.13838 3.12191 -0.00569 -0.02264 3.13295 0.00446 -3.13989 -3.13424 0.00459 3.14101 -0.00482 -0.00366 3.13369 -3.12379 0.01912 0.00247 -3.13780 -0.00406 3.13660 3.14020 -0.00232 0.00029 3.13953 -3.13696 0.00227 3.13976 0.00029 -0.00091 -3.14038 0.00268 -3.13969 -3.14022 0.00060 0.07977 -3.05404 3.12725 -0.00656 3.05549 -0.07830 0.00587 -3.12792 0.00199 3.14146 -3.13727 0.00219 -3.13136 0.00394 0.00246 3.13777 -0.00116 -3.13952 3.13238 -0.00598 0.00228 3.13832 -3.13294 0.00310 -0.00294 -3.13892 3.13541 -0.00058 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00013 0.00010 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00015 0.00014 -0.00125 -0.00137 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00014 0.00005 0.00026 0.00017 0.00000 0.00004 -0.00011 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00018 -0.00016 -0.00009 -0.00007 -0.00003 0.00001 -0.00006 -0.00002 -0.00004 -0.00001 -0.00007 -0.00003 0.00010 0.00007 0.00006 0.00003 0.00003 0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00008 0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00006 -0.00024 0.00016 0.00016 0.00001 0.00000 0.00005 0.00017 -0.00009 0.00008 -0.00005 0.00012 -0.00007 -0.00006 -0.00011 -0.00010 -0.00002 -0.00001 0.00002 0.00003 0.00016 0.00011 -0.00002 -0.00007 0.00003 0.00012 0.00003 0.00011 0.00006 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00005 -0.00017 0.00000 -0.00012 0.00004 -0.00004 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 0.00000 0.00001 0.00009 0.00010 0.00003 0.00004 0.00005 0.00006 -0.00007 -0.00005 -0.00008 -0.00006 0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00013 0.00013 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00006 -0.00004 0.00000 0.00003 -0.00006 0.00003 0.00003 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00009 -0.00010 -0.00109 -0.00120 0.00000 0.00000 0.00008 0.00019 -0.00011 0.00007 -0.00005 0.00013 -0.00008 -0.00007 -0.00013 -0.00012 -0.00003 0.00000 0.00002 0.00005 0.00019 0.00009 -0.00001 -0.00011 0.00005 0.00013 0.00005 0.00013 0.00007 0.00006 0.00004 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00008 -0.00019 0.00002 -0.00010 0.00018 0.00000 0.00030 0.00013 -0.00002 0.00000 -0.00012 -0.00011 -0.00007 -0.00007 -0.00006 -0.00005 -0.00018 -0.00015 -0.00001 0.00003 0.00000 0.00005 -0.00001 0.00004 -0.00012 -0.00006 -0.00015 -0.00009 0.00012 0.00006 0.00007 0.00001 3.42402 3.42589 2.66093 2.67965 2.61943 2.54291 2.71761 2.74524 2.69912 2.63677 2.71423 2.63888 2.06570 2.63602 2.70090 2.06527 2.67192 2.66595 2.69895 2.06874 2.06719 2.07195 2.66246 2.66847 2.06792 2.67190 2.06712 2.67266 2.06828 2.06853 2.08689 2.04652 2.03138 2.14134 2.11046 2.00974 2.16880 2.10456 2.14882 2.09626 2.03811 2.09033 2.07626 2.11659 2.07995 2.07317 2.13007 2.05800 2.12752 2.09766 2.11302 2.07359 2.09283 2.10532 2.10058 2.07729 2.09208 2.09070 2.10041 2.17708 2.02534 2.08077 2.09147 2.08815 2.10354 2.09213 2.06828 2.12275 2.08441 2.08821 2.11055 2.09432 2.08973 2.09913 2.09912 2.08373 2.10032 3.06598 -0.09039 -1.48691 1.74766 0.00022 -3.13853 -0.00389 3.13857 3.12180 -0.00561 -0.02269 3.13308 0.00438 -3.13996 -3.13437 0.00447 3.14098 -0.00483 -0.00364 3.13374 -3.12360 0.01922 0.00246 -3.13791 -0.00401 3.13674 3.14025 -0.00219 0.00037 3.13959 -3.13692 0.00231 3.13981 0.00033 -0.00094 -3.14042 0.00260 -3.13989 -3.14020 0.00050 0.07995 -3.05404 3.12755 -0.00643 3.05547 -0.07830 0.00575 -3.12803 0.00193 3.14139 -3.13733 0.00213 -3.13154 0.00380 0.00246 3.13780 -0.00116 -3.13947 3.13237 -0.00594 0.00216 3.13826 -3.13309 0.00300 -0.00282 -3.13886 3.13547 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003433 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.209431e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 9 15 6 11 7 14 6 7 8 10 9 12 20 13 14 21 15 16 13 22 23 24 17 18 25 19 26 19 27 28 1.8119 1.8129 1.4081 1.418 1.3861 1.3457 1.4381 1.4527 1.4283 1.3953 1.4363 1.3964 1.0931 1.3949 1.4293 1.0929 1.414 1.4108 1.4282 1.0947 1.0939 1.0964 1.4089 1.4121 1.0943 1.4139 1.0939 1.4143 1.0945 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 6 6 7 3 3 5 4 4 5 5 5 12 1 1 7 6 6 14 3 3 15 8 8 13 9 9 12 4 4 10 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 14 7 8 8 5 10 10 5 9 9 12 20 20 7 13 13 14 21 21 15 16 16 13 22 22 12 23 23 10 24 24 11 17 17 18 25 25 19 26 26 19 27 27 18 28 28 119.5752 117.2568 116.3906 122.6903 120.9189 115.1502 124.2629 120.5816 123.1167 120.1063 116.7768 119.7678 118.9616 121.2702 119.1734 118.784 122.0425 117.9145 121.9015 120.184 121.0747 118.8001 119.9103 120.6262 120.3529 119.0208 119.8673 119.7876 120.345 124.7388 116.0435 119.2176 119.8336 119.6442 120.5207 119.8722 118.5037 121.6225 119.4316 119.6436 120.9238 119.9941 119.7314 120.2742 120.27 119.3872 120.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 14 14 7 7 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 20 20 1 1 7 7 6 6 21 21 3 3 16 16 3 3 15 15 8 8 22 22 2 2 11 11 11 11 25 25 15 15 26 26 16 16 27 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 11 11 7 7 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 10 15 16 5 9 10 24 3 10 3 10 4 9 4 9 12 20 12 20 14 21 14 21 1 13 1 13 13 22 13 22 12 23 12 23 4 24 4 24 2 17 2 17 18 25 18 25 9 23 9 23 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 175.6625 -5.1729 -85.131 100.2023 0.0123 -179.8245 -0.2271 179.8159 178.872 -0.3259 -1.297 179.5051 0.2556 -179.9026 -179.5787 0.2632 179.9665 -0.2764 -0.2099 179.5472 -178.9803 1.0958 0.1413 -179.7827 -0.2328 179.7142 179.9203 -0.1327 0.0167 179.8816 -179.7346 0.1303 179.8953 0.0167 -0.0519 -179.9305 0.1533 -179.8911 -179.9214 0.0343 4.5703 -174.9838 179.1784 -0.3757 175.0667 -4.4862 0.3364 -179.2165 0.1142 179.9921 -179.7524 0.1255 -179.4138 0.226 0.1411 179.7809 -0.0665 -179.8813 179.4721 -0.3427 0.1308 179.8125 -179.5042 0.1775 -0.1683 -179.847 179.6455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.07259999999985 AuxInfo=1/0/N:19,18,12,8,17,13,16,10,14,5,15,9,6,11,7,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s1s7;s6;s3;s8;s9s12;s4s10;s2s11;s11;s15;s16;s17s18;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.036991 0.000000 6.384641 3.006638 0.000000 2.971262 6.385665 4.146694 0.000000 4.016042 5.280818 2.414041 2.409873 0.000000 5.132357 3.975415 1.364681 2.782352 1.401390 0.000000 2.721724 6.344013 3.677251 1.346433 1.410719 2.411466 0.000000 4.506980 5.802419 2.851677 3.683338 1.405192 2.449770 2.442733 0.000000 1.732666 7.614812 4.816310 2.372993 2.403303 3.674635 1.392203 2.775232 0.000000 5.270441 4.033044 2.361949 2.414307 2.417577 1.387292 2.763756 3.712122 4.155825 0.000000 7.287260 2.720849 1.383073 4.932092 3.448248 2.349958 4.613477 3.862362 5.774583 2.929540 0.000000 3.984915 7.184807 4.243187 4.168180 2.427234 3.717383 2.821936 1.392013 2.413139 4.844639 5.214388 0.000000 2.682844 7.985871 5.052486 3.658225 2.788752 4.189965 2.435004 2.403578 1.396961 5.019820 6.032885 1.389295 0.000000 4.321323 5.361172 3.608513 1.352785 2.730544 2.366492 2.316385 4.135352 3.598408 1.380227 4.220627 4.967275 4.751371 0.000000 8.486253 1.724907 2.403520 5.925354 4.678729 3.423107 5.788535 5.149002 7.024837 3.645164 1.384769 6.524757 7.347382 4.991235 0.000000 7.193734 4.012695 2.373532 5.112097 3.666060 2.930536 4.716196 3.943209 5.726954 3.539179 1.385383 5.130134 5.910524 4.591283 2.415995 0.000000 9.485803 2.693638 3.670247 6.925347 5.802346 4.597582 6.853039 6.243772 8.071330 4.698590 2.398652 7.576178 8.394886 5.955621 1.395005 2.789571 0.000000 8.349520 4.514584 3.650684 6.243757 5.021655 4.243617 5.974941 5.293555 6.971126 4.616860 2.399086 6.414424 7.171123 5.624684 2.789840 1.394873 2.415816 0.000000 9.424932 3.994907 4.152857 7.063853 5.943949 4.927809 6.932575 6.303910 8.048005 5.107960 2.770007 7.528900 8.318310 6.231546 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97453 1.00956 1.09293 0.91359 1.78962 1.80022 1.79870 0.22798 0.22706 0.22769 0.76139 0.89634 0.87146 0.66172 0.87086 0.87869 0.74382 1.22404 0.97455 1.00955 1.09133 0.91794 1.80352 1.79590 1.78922 0.22680 0.22773 0.22805 0.93860 0.83796 0.75551 0.93692 0.81299 0.65816 1.13210 0.85960 0.92823 0.89063 1.01681 1.30534 1.18536 0.15634 0.43518 0.37832 1.15970 0.83032 0.88660 0.73883 1.07868 0.96640 0.89945 0.15242 0.01862 0.26449 1.17421 0.81371 0.75732 0.39197 0.91880 0.92193 0.83373 -0.13068 -0.07149 0.13004 1.17436 0.81380 0.77537 0.28112 0.84756 0.92030 0.80273 -0.05019 0.01940 0.15169 1.17422 0.81372 0.76619 0.29046 0.93144 0.88418 0.83434 -0.10707 0.11734 0.19191 1.17432 0.81400 0.75080 0.54962 0.93899 0.89881 0.80090 0.14511 0.10782 0.21746 1.17435 0.81380 0.74625 0.68770 0.85237 0.91826 0.83032 -0.00480 0.08091 0.19036 1.17427 0.81398 0.75209 0.51311 0.94725 0.90342 0.81987 0.13403 0.04098 0.18859 1.17434 0.81389 0.77249 0.24057 0.82376 0.89082 0.86514 -0.14921 0.07200 -0.00053 1.17436 0.81409 0.75531 0.52044 0.91367 0.92515 0.79304 -0.03830 0.17399 0.20441 1.17435 0.81402 0.75473 0.51574 0.94413 0.89195 0.79736 0.14937 0.03035 0.16987 1.17438 0.81408 0.76993 0.48695 0.87476 0.93753 0.79314 0.15264 0.16989 0.20521 1.17430 0.81389 0.74293 0.68646 0.95820 0.83718 0.82871 0.10608 0.16744 0.05806 1.17431 0.81402 0.75458 0.50953 0.94661 0.82612 0.87890 0.15810 0.18984 0.08211 1.17436 0.81405 0.75504 0.50340 0.92419 0.83022 0.87704 0.11502 0.17051 0.04379 1.17438 0.81412 0.75654 0.51213 0.90701 0.82347 0.89520 -0.03417 0.20148 0.16848 1.17437 0.81415 0.75594 0.51807 0.93142 0.81542 0.88188 0.09124 0.14520 0.10271 0.51550 0.21531 0.51380 0.22686 0.51897 0.23774 0.51507 0.22372 0.52082 0.22550 0.51460 0.21911 0.51466 0.22547 0.51868 0.23913 0.51843 0.23926 3.3991 -2.5334 1.0564 4.3690 -120.0266 -115.2334 -124.2712 10.0203 11.6595 -1.2053 -0.1828 4.6103 -4.4275 10.0203 11.6595 -1.2053 117.1372 -34.5952 25.0608 0.8930 -53.5127 15.3577 19.4316 -21.8765 2.9562 -8.0156 -6751.9262 -1114.2386 -875.5894 125.1495 396.8799 22.6913 69.9992 247.2819 7.4667 -1379.3916 -1330.6711 -326.6404 -19.7561 106.9643 -39.1349 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 0 281.07259999999985 AuxInfo=1/0/N:19,18,12,8,17,13,16,10,14,5,15,9,6,11,7,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s1s7;s6;s3;s8;s9s12;s4s10;s2s11;s11;s15;s16;s17s18;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.853037 0.000000 6.505989 3.070684 0.000000 3.039047 5.556429 4.258018 0.000000 4.139237 4.387459 2.402527 2.496427 0.000000 5.263019 3.505945 1.408094 2.852111 1.438118 0.000000 2.807680 5.331837 3.718781 1.386146 1.452725 2.456793 0.000000 4.645914 4.829721 2.809054 3.789626 1.428315 2.515369 2.506553 0.000000 1.811889 6.435924 4.862822 2.445756 2.460378 3.756322 1.436311 2.834287 0.000000 5.377572 3.816983 2.478272 2.458753 2.461065 1.395303 2.795521 3.781375 4.231430 0.000000 7.704297 2.799327 1.417994 5.154476 3.716309 2.442214 4.897263 4.223064 6.152675 2.896618 0.000000 4.106265 6.015008 4.205141 4.254087 2.443494 3.777424 2.868279 1.396440 2.443334 4.904044 5.619372 0.000000 2.768168 6.734784 5.066211 3.730739 2.833181 4.270238 2.476848 2.453954 1.394929 5.091227 6.459072 1.428214 0.000000 4.381963 4.880666 3.748564 1.345652 2.796191 2.420097 2.332529 4.223500 3.655375 1.429256 4.322190 5.033102 4.809317 0.000000 8.368114 1.812879 2.465713 5.768521 4.529418 3.285744 5.619259 5.048871 6.879294 3.510559 1.413955 6.407448 7.219320 4.860279 0.000000 8.513607 4.114664 2.434828 5.922298 4.620172 3.370918 5.746431 5.101091 7.001872 3.640444 1.410756 6.470205 7.315128 5.017140 2.445166 0.000000 9.680018 2.792516 3.751297 6.957369 5.892266 4.582862 6.938338 6.427597 8.239252 4.591271 2.451048 7.796489 8.616559 5.914709 1.408894 2.832950 0.000000 9.807510 4.631975 3.728222 7.085857 5.962112 4.643007 7.042214 6.468573 8.342861 4.690019 2.443099 7.848660 8.697977 6.044047 2.819151 1.412110 2.452634 0.000000 10.331819 4.108697 4.236927 7.538863 6.496314 5.133281 7.557393 7.032789 8.887650 5.087293 2.821783 8.427872 9.272625 6.434310 2.437603 2.447664 1.413925 1.414292 0.000000 5.739011 4.528134 2.456047 4.670140 2.178774 2.746122 3.487674 1.093123 3.927322 4.133647 3.780628 2.174782 3.453075 4.872989 4.606557 4.617835 5.931324 5.939364 6.494671 0.000000 6.416962 3.701064 2.775714 3.426751 3.464905 2.180141 3.887057 4.689744 5.323284 1.092897 2.622169 5.898179 6.168208 2.192693 3.062375 3.183440 3.886876 3.980506 4.278461 4.867863 0.000000 4.948657 6.608602 4.864953 5.348396 3.441101 4.676219 3.962811 2.166445 3.426237 5.890603 6.248937 1.094730 2.180649 6.108601 7.018877 7.060881 8.382382 8.418106 9.002062 2.517068 6.840804 0.000000 2.882449 7.728590 6.135219 4.603031 3.927089 5.364051 3.462294 3.442709 2.158374 6.155408 7.535800 2.194318 1.093908 5.774328 8.283339 8.379904 9.684993 9.768979 10.352649 4.357227 7.238825 2.511981 0.000000 4.915134 5.473915 4.651742 2.075695 3.892543 3.412888 3.313208 5.319547 4.518875 2.185132 4.996985 6.095178 5.765603 1.096430 5.406399 5.574987 6.286159 6.431525 6.748623 5.957258 2.513969 7.178349 6.673154 0.000000 8.257709 4.958117 2.632528 5.830440 4.497204 3.429931 5.585822 4.909608 6.758797 3.795344 2.158966 6.202228 7.027769 5.052306 3.426826 1.094290 3.926902 2.193614 3.450057 4.470191 3.528386 6.770815 8.058703 5.657275 0.000000 10.297372 2.914387 4.630991 7.600279 6.638592 5.380486 7.626396 7.167806 8.905869 5.324964 3.438274 8.497951 9.293496 6.558768 2.169348 3.926754 1.093877 3.448980 2.187556 6.685355 4.616205 9.068905 10.343758 6.858547 5.020579 0.000000 10.517910 5.726427 4.605090 7.815250 6.756798 5.478594 7.801771 7.242077 9.084344 5.481372 3.433321 8.592351 9.436658 6.770741 3.913627 2.173689 3.445148 1.094486 2.181481 6.707026 4.759720 9.137248 10.492755 7.098472 2.528736 4.356565 0.000000 11.376414 4.964191 5.331227 8.536397 7.583089 6.208713 8.617253 8.124754 9.961748 6.079384 3.916391 9.519186 10.365153 7.383069 3.426872 3.441618 2.171712 2.182318 1.094621 7.568345 5.199407 10.079853 11.445867 7.604243 4.361764 2.513255 2.519025 0.000000 0.7498701 0.1532476 0.1498911 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= 214 214 214 214 214 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 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 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= 9870 NPrTT= 49879 LenC2= 8465 LenP2D= 27223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1625.65995136835 -1625.70524221493 -0.045290846575 -1625.88122628028 -0.175984065357 -1625.90853780957 -0.027311529288 -1625.94522748016 -0.036689670591 -1625.94913265299 -0.003905172829 -1625.94958968905 -0.000457036057 -1625.94961432431 -0.000024635266 -1625.94961910554 -0.000004781224 -1625.94944381103 0.000175294506 -1625.94944415067 -0.000000339641 -1625.94944408488 0.000000065789 -1625.94944436522 -0.000000280337 -1625.94944437221 -0.000000006994 -1625.94944437287 -0.000000000657 -1625.94944437319 -0.000000000316 -1625.94944437319 0.000000000002 -1625.94944437 17 1.621390963524e+03 -6.909570395955e+03 2.122159529100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33732449e+00 -9.96728072e-01 4.15616655e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027002895 0.017731326 0.015290962 0.000870941 0.022958642 -0.034078167 0.002584987 -0.018499807 -0.034618587 0.002066034 0.033720114 0.014288159 0.009759977 -0.021324664 -0.014375950 0.003516180 0.025224784 0.010640572 0.005488421 0.009763388 0.000966656 0.000930823 -0.021842331 -0.008796311 -0.014194114 -0.033219886 -0.009810402 0.016829259 -0.003901310 -0.006345950 -0.008917073 -0.000083390 0.000889123 0.019942694 -0.007810459 -0.008766135 -0.017703389 0.009188127 0.008861591 -0.033460553 0.011621409 0.014297514 0.012108408 -0.008871858 0.015739427 0.001214935 -0.011863696 0.017021660 0.012269810 0.000932128 0.001735163 -0.002635750 -0.007192634 0.009522325 0.009042269 -0.001055896 0.006273794 0.006287013 0.001678999 -0.001761759 0.006519250 0.000605678 -0.001285373 -0.000877004 -0.005414791 -0.002053324 -0.005806483 0.000878615 0.001998668 0.000908870 0.007152358 0.002516442 -0.007054112 -0.000036526 -0.002068111 0.003144014 0.003333627 -0.003709958 -0.000970244 -0.003507851 0.004746453 0.005137734 -0.000164095 0.002881518 0.034618587 0.012938662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1625.97797489033 -1625.97801815971 -0.000043269382 -1625.97801751679 0.000000642922 -1625.97801838686 -0.000000870067 -1625.97801839408 -0.000000007221 -1625.97801841147 -0.000000017387 -1625.97801841223 -0.000000000766 -1625.97801841231 -0.000000000077 -1625.97801841229 0.000000000017 -1625.97801841 9 1.619918560129e+03 -6.854983534421e+03 2.095902857104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V V V -100.722017 -100.695635 -18.830560 -14.001219 -10.000396 -9.997978 -9.990416 -9.968127 -9.959045 -9.947611 -9.942902 -9.940631 -9.938871 -9.938815 -9.938198 -9.925109 -9.924664 -9.923554 -9.919759 -9.200845 -9.174519 -7.026908 -7.012842 -7.012229 -7.000556 -6.986770 -6.985684 -1.014706 -0.876236 -0.830784 -0.801277 -0.783453 -0.769745 -0.739848 -0.707469 -0.698624 -0.689307 -0.669498 -0.613702 -0.589858 -0.583378 -0.573199 -0.540900 -0.513331 -0.485596 -0.478246 -0.472566 -0.456141 -0.436715 -0.426403 -0.422638 -0.408484 -0.400857 -0.393070 -0.392485 -0.389599 -0.378802 -0.360105 -0.357068 -0.345320 -0.337194 -0.333006 -0.322722 -0.316517 -0.309380 -0.288158 -0.284266 -0.258984 -0.254009 -0.245194 -0.241887 -0.239153 -0.207649 -0.206576 -0.089466 -0.071354 -0.068385 -0.060446 -0.036749 -0.021500 -0.006851 0.028933 0.054576 0.064751 0.094308 0.108395 0.110790 0.116030 0.119226 0.122554 0.129174 0.132814 0.141259 0.150461 0.151173 0.178771 0.193339 0.196140 0.207888 0.210409 0.223534 0.232385 0.236660 0.239617 0.247676 0.253372 0.257490 0.268030 0.278297 0.288559 0.302681 0.307267 0.309533 0.319761 0.325559 0.328183 0.330980 0.337106 0.342472 0.348292 0.350082 0.355878 0.361871 0.365963 0.367114 0.369460 0.381268 0.382673 0.390355 0.393539 0.400435 0.406719 0.411956 0.417585 0.425516 0.439081 0.451173 0.454755 0.466836 0.483583 0.495663 0.506465 0.515908 0.529577 0.547809 0.560435 0.567396 0.580909 0.583804 0.590538 0.601213 0.606513 0.627294 0.632825 0.653954 0.660032 0.665814 0.683850 0.686798 0.700300 0.723976 0.730432 0.732586 0.759770 0.777546 0.807670 0.821847 0.854244 0.870517 0.887321 0.902327 0.906803 0.924148 0.934412 0.947477 0.968520 0.990627 0.999875 1.004469 1.008236 1.043839 1.068591 1.102402 1.134146 1.141327 1.145133 1.166560 1.186733 1.201677 1.254043 1.269493 1.301599 1.382286 1.432332 1.447481 1.494895 1.799295 5.871074 5.886215 5.893634 5.905792 5.920177 5.926878 8.844772 8.847010 22.234589 22.269964 22.475544 22.491189 22.528503 22.539369 22.548955 22.605062 22.614077 22.624027 22.658549 22.683540 22.716684 22.740263 22.769529 31.544588 41.554994 217.751062 217.755226 137.016851 137.016885 29.115244 22.045745 15.956027 15.955675 15.955440 15.955238 15.953625 15.955357 15.954938 15.954591 15.956061 15.952298 15.956120 15.954687 15.953338 15.955558 15.954312 21.398438 21.398309 20.478988 20.497840 20.498224 20.478859 20.497406 20.498506 2.542287 1.809910 1.932680 1.937588 2.288913 2.008125 2.047273 1.746403 1.733261 2.015999 2.016003 1.751183 1.622991 1.532273 1.645790 1.685449 1.610295 1.419763 1.511717 1.353020 1.435598 1.514516 1.343206 1.464100 1.593592 1.505867 1.583255 1.171714 1.647218 1.275535 1.505763 1.492258 1.673210 1.460583 1.644054 1.712659 1.342743 1.679452 1.778798 2.403321 2.368420 1.368733 1.561432 1.587600 1.749195 1.971244 1.649735 1.648459 1.442195 1.613052 1.490586 2.690777 1.751648 2.736059 1.706189 2.474446 1.840699 1.425899 1.299198 1.304617 1.269784 1.683578 1.682028 1.329857 1.308307 1.353645 1.725423 1.552756 1.258743 1.706424 1.375116 1.373279 1.230845 1.499016 1.432804 1.349373 1.377441 1.353298 1.601304 1.399456 1.435233 1.404163 1.714524 1.389813 1.565288 1.705440 1.555081 1.814595 1.658181 1.655292 2.219908 1.755470 1.510425 1.964065 1.742276 1.624700 1.830367 1.637969 1.787612 1.875411 1.651178 1.884167 1.575205 2.215753 2.042562 1.548786 1.988213 2.278944 1.990476 2.201546 1.885044 2.106234 1.641603 1.967785 2.848665 2.610631 1.657927 2.774235 2.448913 2.343428 2.670389 2.441820 2.168516 2.432609 3.065117 2.727913 2.247924 2.263521 2.521319 2.668950 2.808352 2.948713 2.656527 2.884110 2.691915 2.643030 2.459871 2.483272 2.687470 2.650635 2.835577 2.716551 2.980368 2.919841 2.972571 2.912094 2.949158 2.875129 2.767416 2.802976 2.923374 2.997817 3.018765 2.967298 2.898987 2.784190 3.096800 2.812526 2.923792 2.814917 3.122609 2.985082 2.800037 3.230586 3.117577 3.158943 2.949572 3.158981 3.719558 5.511814 16.514815 16.518304 16.579668 16.513181 16.581970 16.510489 34.887940 34.877929 57.408253 57.407413 57.407441 57.406381 57.405489 57.406801 57.404543 57.395284 57.402739 57.395654 57.398083 57.400598 57.394304 57.382853 57.380739 80.068740 105.839943 561.958807 561.990353 1.619918560129D+03 PT5660.100S Mon Sep 4 18:43:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H 0.029790 0.027394 -0.287899 0.004491 0.260453 0.263859 0.103284 -0.397838 -0.289530 -0.287592 0.496735 -0.236166 -0.241870 -0.378515 -0.373260 -0.334119 -0.207610 -0.218626 -0.230379 0.269196 0.259347 0.243298 0.261200 0.253685 0.266290 0.259866 0.242198 0.242315 0.00000 -9.99798 -9.99042 -9.96813 -9.95905 -9.94761 -9.94290 -9.94063 -9.93887 -9.93882 -9.93820 -9.92511 -9.92466 -9.92355 -9.91976 -9.20084 -9.17452 -7.02691 -7.01284 -7.01223 -7.00056 -6.98677 -6.98568 -1.01471 -0.87624 -0.83078 -0.80128 -0.78345 -0.76974 -0.73985 -0.70747 -0.69862 -0.68931 -0.66950 -0.61370 -0.58986 -0.58338 -0.57320 -0.54090 -0.51333 -0.48560 -0.47825 -0.47257 -0.45614 -0.43671 -0.42640 -0.42264 -0.40848 -0.40086 -0.39307 -0.39248 -0.38960 -0.37880 -0.36010 -0.35707 -0.34532 -0.33719 -0.33301 -0.32272 -0.31652 -0.30938 -0.28816 -0.28427 -0.25898 -0.25401 -0.24519 -0.24189 -0.23915 -0.20765 -0.20658 -0.08947 -0.07135 -0.06839 -0.06045 -0.03675 -0.02150 -0.00685 0.02893 0.05458 0.06475 0.09431 0.10840 0.11079 0.11603 0.11923 0.12255 0.12917 0.13281 0.14126 0.15046 0.15117 0.17877 0.19334 0.19614 0.20789 0.21041 0.22353 0.23238 0.23666 0.23962 0.24768 0.25337 0.25749 0.26803 0.27830 0.28856 0.30268 0.30727 0.30953 0.31976 0.32556 0.32818 0.33098 0.33711 0.34247 0.34829 0.35008 0.35588 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97475 1.00992 1.09287 0.91937 1.78984 1.79522 1.80232 0.22830 0.22781 0.22768 0.75968 0.82833 0.91418 0.70514 0.80912 0.96453 0.74384 1.22400 0.97497 1.00956 1.09322 0.92438 1.80088 1.80092 1.78543 0.22721 0.22763 0.22872 0.90214 0.89806 0.70233 0.90483 0.92985 0.63067 1.13225 0.85941 0.93747 0.91602 0.97726 1.17142 1.30458 0.17017 0.38547 0.45340 1.15978 0.83026 0.89073 0.75596 1.07075 0.99207 0.85498 0.12226 0.10338 0.21729 1.17429 0.81378 0.75094 0.47082 0.89346 0.90935 0.82362 -0.14709 -0.09509 0.16544 1.17448 0.81384 0.77931 0.29971 0.83201 0.86325 0.82858 -0.08724 0.04039 0.15209 1.17435 0.81381 0.76088 0.38721 0.91026 0.86243 0.81354 -0.12524 0.15490 0.18206 1.17436 0.81403 0.75191 0.55574 0.94094 0.89581 0.78342 0.12343 0.13422 0.20081 1.17449 0.81384 0.74481 0.70626 0.82406 0.86757 0.84250 -0.00563 0.03616 0.21194 1.17429 0.81409 0.74761 0.51960 0.93941 0.88756 0.82203 0.13559 0.02158 0.23211 1.17440 0.81396 0.76890 0.30348 0.76352 0.85739 0.92239 -0.02568 0.11487 -0.13964 1.17441 0.81413 0.75489 0.53407 0.90672 0.91195 0.78799 -0.03929 0.15797 0.22613 1.17439 0.81408 0.75449 0.53264 0.94134 0.88093 0.79169 0.14320 0.01021 0.19705 1.17444 0.81412 0.77034 0.50934 0.86715 0.93374 0.77700 0.14793 0.16666 0.20409 1.17446 0.81390 0.74287 0.70546 0.92353 0.84623 0.77696 0.07624 0.21809 0.01940 1.17438 0.81408 0.75540 0.53535 0.92360 0.80558 0.88891 0.07505 0.23095 0.13093 1.17439 0.81409 0.75515 0.52370 0.89415 0.80606 0.91253 0.03624 0.21046 0.08654 1.17441 0.81417 0.75664 0.52221 0.89854 0.79069 0.91602 -0.00217 0.19574 0.14178 1.17442 0.81417 0.75652 0.53599 0.93476 0.78791 0.88087 0.14206 0.18359 0.01400 0.51182 0.21761 0.50986 0.23576 0.51477 0.24962 0.51119 0.23147 0.51559 0.24077 0.51000 0.22328 0.51032 0.22905 0.51390 0.24567 0.51389 0.24590 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 O N C C C C C C C C C C C C C C C H H H H H H H H H -0.016891 -0.008646 -0.307457 0.002528 0.240474 0.303587 0.065808 -0.374669 -0.216005 -0.293890 0.446398 -0.228973 -0.240009 -0.364797 -0.297140 -0.334252 -0.213295 -0.208019 -0.224287 0.270578 0.254380 0.235609 0.257338 0.243638 0.266720 0.260634 0.240431 0.240208 0.00000 2.08826992e+00 -9.08042227e-01 6.21764437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3079 -2.3080 1.5804 5.9998 -114.9982 -120.7876 -119.0472 13.5425 10.7514 1.5759 3.2795 -2.5099 -0.7695 13.5425 10.7514 1.5759 221.6414 -22.1637 62.9060 24.2322 -47.2205 19.5895 41.7117 -14.7924 13.5245 -20.3784 -7058.6210 -1020.7244 -974.0761 468.1741 -154.4951 271.3351 13.5680 -305.3087 -68.4905 -1477.2688 -1354.6765 -318.3748 -9.3384 -84.1024 59.6682 0 -1625.9780184 5.281E-9 1.032E-5 2.4382002,-1.8660856,-0.5721146,10.068502,7.9934098,1.1716411 C01 [X(C15H9Cl2N1O1)] 2.0882699 -0.9080422 0.6217644 @ -0.000007727 0.000002646 0.000007277 -0.000005145 0.000009689 -0.000011688 0.000004756 -0.000003257 0.000001928 -0.000001762 -0.000006806 -0.000001154 0.000009715 0.000002532 0.000003172 -0.000015323 -0.000012101 -0.000028423 0.000010310 0.000008758 0.000017713 -0.000001980 -0.000003771 -0.000001253 0.000007538 -0.000016354 -0.000006314 -0.000006517 0.000021319 0.000011092 -0.000003423 0.000002402 -0.000017691 0.000009332 -0.000004277 0.000001803 -0.000006179 0.000009392 0.000008107 0.000004763 0.000000303 0.000004737 -0.000020217 -0.000023762 0.000034937 0.000022620 0.000005898 0.000008281 0.000019712 0.000011012 -0.000002597 -0.000023969 -0.000000581 -0.000005798 0.000005040 0.000007864 -0.000023407 0.000002619 0.000001824 -0.000000910 0.000001646 -0.000010338 -0.000002001 -0.000002875 -0.000000285 0.000001886 0.000000370 -0.000001855 0.000001523 -0.000005646 -0.000004431 0.000010174 -0.000002833 0.000000026 -0.000003530 -0.000002369 0.000005795 -0.000002293 0.000007392 -0.000000053 -0.000004387 0.000000154 -0.000001590 -0.000001185 281.07259999999985 AuxInfo=1/0/N:19,18,12,8,17,13,16,10,14,5,15,9,6,11,7,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s1s7;s6;s3;s8;s9s12;s4s10;s2s11;s11;s15;s16;s17s18;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000164176 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:19,18,12,8,17,13,16,10,14,5,15,9,6,11,7,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s1s7;s6;s3;s8;s9s12;s4s10;s2s11;s11;s15;s16;s17s18;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18192.inp" -scrdir="/scratch/" chk=000164176-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 000164176 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000203 0.000045 0.051186 0.015186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.050813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.1840986215 224 516 224 74 74 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 0 281.07259999999985 AuxInfo=1/0/N:19,18,12,8,17,13,16,10,14,5,15,9,6,11,7,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s1s7;s6;s3;s8;s9s12;s4s10;s2s11;s11;s15;s16;s17s18;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.853037 0.000000 6.505989 3.070684 0.000000 3.039047 5.556429 4.258019 0.000000 4.139236 4.387460 2.402528 2.496426 0.000000 5.263019 3.505945 1.408094 2.852112 1.438118 0.000000 2.807680 5.331837 3.718781 1.386145 1.452724 2.456793 0.000000 4.645914 4.829721 2.809054 3.789625 1.428315 2.515368 2.506553 0.000000 1.811889 6.435924 4.862823 2.445755 2.460377 3.756322 1.436311 2.834287 0.000000 5.377572 3.816983 2.478272 2.458752 2.461065 1.395303 2.795520 3.781374 4.231429 0.000000 7.704297 2.799326 1.417994 5.154476 3.716309 2.442214 4.897262 4.223064 6.152675 2.896618 0.000000 4.106266 6.015008 4.205141 4.254086 2.443494 3.777423 2.868279 1.396440 2.443334 4.904044 5.619372 0.000000 2.768169 6.734784 5.066211 3.730739 2.833181 4.270238 2.476848 2.453954 1.394929 5.091227 6.459071 1.428215 0.000000 4.381964 4.880666 3.748564 1.345653 2.796191 2.420097 2.332528 4.223500 3.655375 1.429255 4.322190 5.033102 4.809317 0.000000 8.368114 1.812879 2.465712 5.768521 4.529418 3.285743 5.619258 5.048870 6.879294 3.510559 1.413955 6.407447 7.219320 4.860278 0.000000 8.513608 4.114664 2.434828 5.922298 4.620172 3.370918 5.746431 5.101091 7.001873 3.640444 1.410757 6.470204 7.315128 5.017140 2.445166 0.000000 9.680018 2.792516 3.751297 6.957369 5.892266 4.582862 6.938338 6.427596 8.239252 4.591271 2.451048 7.796488 8.616559 5.914708 1.408894 2.832950 0.000000 9.807510 4.631975 3.728222 7.085858 5.962113 4.643007 7.042214 6.468573 8.342862 4.690019 2.443100 7.848659 8.697978 6.044047 2.819151 1.412110 2.452634 0.000000 10.331819 4.108697 4.236927 7.538863 6.496314 5.133280 7.557392 7.032788 8.887650 5.087293 2.821783 8.427871 9.272624 6.434310 2.437603 2.447663 1.413926 1.414292 0.000000 5.739012 4.528133 2.456047 4.670140 2.178775 2.746122 3.487674 1.093123 3.927322 4.133646 3.780628 2.174781 3.453075 4.872988 4.606557 4.617835 5.931324 5.939365 6.494670 0.000000 6.416963 3.701065 2.775714 3.426751 3.464905 2.180141 3.887057 4.689744 5.323284 1.092897 2.622169 5.898179 6.168208 2.192693 3.062375 3.183440 3.886876 3.980506 4.278461 4.867863 0.000000 4.948657 6.608602 4.864953 5.348395 3.441101 4.676218 3.962811 2.166445 3.426237 5.890602 6.248937 1.094730 2.180648 6.108601 7.018877 7.060881 8.382382 8.418106 9.002062 2.517068 6.840804 0.000000 2.882450 7.728590 6.135219 4.603030 3.927089 5.364051 3.462294 3.442709 2.158374 6.155408 7.535800 2.194318 1.093908 5.774328 8.283338 8.379905 9.684993 9.768979 10.352649 4.357227 7.238825 2.511980 0.000000 4.915134 5.473915 4.651742 2.075695 3.892542 3.412889 3.313208 5.319546 4.518874 2.185132 4.996985 6.095178 5.765603 1.096430 5.406398 5.574987 6.286158 6.431525 6.748623 5.957258 2.513969 7.178349 6.673154 0.000000 8.257709 4.958117 2.632528 5.830439 4.497204 3.429930 5.585822 4.909608 6.758797 3.795344 2.158966 6.202228 7.027768 5.052305 3.426826 1.094289 3.926902 2.193614 3.450056 4.470191 3.528385 6.770815 8.058702 5.657275 0.000000 10.297372 2.914387 4.630991 7.600279 6.638592 5.380486 7.626396 7.167805 8.905869 5.324965 3.438274 8.497950 9.293496 6.558768 2.169348 3.926754 1.093877 3.448980 2.187556 6.685354 4.616204 9.068904 10.343758 6.858547 5.020578 0.000000 10.517910 5.726428 4.605091 7.815251 6.756799 5.478595 7.801771 7.242077 9.084345 5.481373 3.433322 8.592351 9.436659 6.770741 3.913628 2.173689 3.445149 1.094486 2.181481 6.707026 4.759721 9.137249 10.492756 7.098473 2.528737 4.356566 0.000000 11.376414 4.964191 5.331227 8.536398 7.583090 6.208713 8.617252 8.124754 9.961748 6.079385 3.916391 9.519186 10.365154 7.383069 3.426873 3.441618 2.171712 2.182318 1.094622 7.568345 5.199408 10.079853 11.445867 7.604243 4.361764 2.513255 2.519025 0.000000 C15H9Cl2NO 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 0 281.07259999999985 AuxInfo=1/0/N:19,18,12,8,17,13,16,10,14,5,15,9,6,11,7,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:28ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s1s7;s6;s3;s8;s9s12;s4s10;s2s11;s11;s15;s16;s17s18;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7498701 0.1532476 0.1498911 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49879 LenC2= 8465 LenP2D= 27223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1625.72056834204 -1625.73868221844 -0.018113876401 -1625.90802212041 -0.169339901971 -1625.91985799303 -0.011835872619 -1625.97201920757 -0.052161214546 -1625.97702574021 -0.005006532632 -1625.97778825009 -0.000762509881 -1625.97782006424 -0.000031814147 -1625.97782814090 -0.000008076665 -1625.97802873272 -0.000200591822 -1625.97802893745 -0.000000204729 -1625.97802895857 -0.000000021118 -1625.97802924281 -0.000000284244 -1625.97802925574 -0.000000012923 -1625.97802925634 -0.000000000604 -1625.97802925654 -0.000000000199 -1625.97802925652 0.000000000022 -1625.97802925650 0.000000000019 -1625.97802926 18 1.619918403294e+03 -6.854983164368e+03 2.095902633195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236391. 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= 25200 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= 1.28D-14 1.15D-09 XBig12= 6.05D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 1.40D+02 2.07D+00. 84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 1.06D+00 1.81D-01. 84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 1.13D-03 3.73D-03. 78 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 2.96D-07 4.52D-05. 18 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 3.59D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 4.74D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.596 -21.899 167.723 -15.635 -5.775 131.681 500.512 -42.624 374.941 -35.762 -24.313 255.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1971.500S Mon Sep 4 18:51:35 2017 -100.72204 -100.69562 -18.83057 -14.00122 -10.00040 -9.99797 -9.99042 -9.96812 -9.95905 -9.94762 -9.94290 -9.94063 -9.93887 -9.93882 -9.93820 -9.92511 -9.92467 -9.92356 -9.91976 -9.20086 -9.17451 -7.02693 -7.01286 -7.01225 -7.00055 -6.98676 -6.98567 -1.01471 -0.87624 -0.83079 -0.80128 -0.78346 -0.76974 -0.73985 -0.70747 -0.69862 -0.68931 -0.66949 -0.61370 -0.58986 -0.58338 -0.57320 -0.54090 -0.51333 -0.48560 -0.47825 -0.47257 -0.45614 -0.43672 -0.42640 -0.42264 -0.40849 -0.40086 -0.39307 -0.39249 -0.38960 -0.37880 -0.36011 -0.35707 -0.34532 -0.33719 -0.33301 -0.32272 -0.31652 -0.30938 -0.28816 -0.28429 -0.25897 -0.25401 -0.24519 -0.24189 -0.23915 -0.20765 -0.20657 -0.08947 -0.07136 -0.06839 -0.06044 -0.03675 -0.02150 -0.00685 0.02893 0.05457 0.06474 0.09431 0.10839 0.11079 0.11602 0.11923 0.12255 0.12917 0.13281 0.14126 0.15045 0.15117 0.17876 0.19334 0.19613 0.20788 0.21040 0.22353 0.23237 0.23667 0.23960 0.24764 0.25337 0.25747 0.26804 0.27824 0.28855 0.30265 0.30727 0.30953 0.31975 0.32554 0.32818 0.33096 0.33711 0.34245 0.34829 0.35008 0.35589 0.36186 0.36597 0.36710 0.36946 0.38125 0.38266 0.39035 0.39355 0.40043 0.40672 0.41195 0.41757 0.42551 0.43906 0.45118 0.45475 0.46685 0.48363 0.49565 0.50646 0.51590 0.52958 0.54781 0.56042 0.56739 0.58091 0.58380 0.59052 0.60122 0.60651 0.62731 0.63283 0.65397 0.66005 0.66581 0.68386 0.68680 0.70032 0.72397 0.73043 0.73254 0.75977 0.77746 0.80768 0.82189 0.85424 0.87053 0.88732 0.90232 0.90680 0.92415 0.93443 0.94746 0.96853 0.99064 0.99987 1.00443 1.00824 1.04391 1.06856 1.10236 1.13413 1.14131 1.14515 1.16655 1.18673 1.20167 1.25405 1.26947 1.30160 1.38228 1.43233 1.44749 1.49490 1.79932 5.87106 5.88626 5.89363 5.90574 5.92019 5.92686 8.84476 8.84700 22.23459 22.26996 22.47554 22.49119 22.52850 22.53937 22.54895 22.60506 22.61407 22.62402 22.65855 22.68353 22.71668 22.74026 22.76953 31.54458 41.55499 217.75107 217.75521 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 O N C C C C C C C C C C C C C C C H H H H H H H H H -0.016862 -0.008646 -0.307502 0.002542 0.240482 0.303678 0.065818 -0.374666 -0.216053 -0.293939 0.446317 -0.228992 -0.240025 -0.364753 -0.297105 -0.334174 -0.213363 -0.208015 -0.224304 0.270595 0.254420 0.235601 0.257337 0.243608 0.266708 0.260646 0.240431 0.240216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N C C C C C C C C C C C C C C C -0.016862 -0.008646 -0.307502 0.002542 0.240482 0.303678 0.065818 -0.104070 -0.216053 -0.039519 0.446317 0.006609 0.017312 -0.121145 -0.297105 -0.067467 0.047282 0.032417 0.015912 0.00000 2.19338773e+00 4.12213883e-01 -7.69520924e-01 2.80596436e+02 -2.18994607e+01 1.67723055e+02 -1.56348508e+01 -5.77477116e+00 1.31680675e+02 -6.1474 -2.5039 -0.0006 0.0020 0.0022 4.9761 17.3555 23.9355 57.3792 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 17.3175 23.9324 57.3778 68.8220 135.4802 160.4066 177.4944 179.8574 198.2951 228.8858 261.8639 270.8226 364.5994 374.2157 437.0284 461.8747 464.1914 469.4494 487.3487 498.1715 518.0835 541.5975 584.3208 602.8999 639.2418 652.3041 661.4983 719.0313 755.6295 768.0365 773.8498 796.7426 812.0974 818.3565 839.1409 862.3367 870.5506 912.7337 945.8145 948.1316 983.8856 984.9734 1019.9321 1030.5297 1044.7809 1059.8585 1090.4038 1120.8689 1163.5690 1169.8627 1196.9935 1207.4247 1226.1644 1239.0671 1253.4176 1331.8186 1364.4433 1370.3551 1378.8345 1415.4724 1425.6983 1442.5919 1455.3356 1489.3310 1543.4337 1582.2863 1583.0785 1591.8426 1616.6181 3129.0062 3145.1335 3147.3298 3157.7858 3168.6606 3169.6051 3173.3235 3180.3830 3180.8850 10.3365 6.7057 6.0305 10.4360 5.4188 7.5929 4.6497 6.0235 10.2287 7.1984 5.6615 6.2369 9.4822 8.7436 3.9597 5.5254 5.4617 3.8965 4.8320 5.5879 7.0999 5.6363 8.3974 3.8912 5.2934 5.0707 6.5007 3.5772 2.8607 1.7201 1.8878 5.5829 6.1694 2.2076 1.5376 1.4234 6.9307 1.3927 1.3772 1.4219 1.3335 1.3232 5.5495 2.5510 2.6571 2.2737 2.8009 1.5798 1.2859 1.0746 2.5134 2.0556 1.9613 2.7432 1.5391 5.2446 2.9169 10.8343 1.8660 3.7852 2.2223 2.6810 2.6074 4.3804 7.5316 6.8315 6.9132 7.0065 7.6714 1.0903 1.0860 1.0872 1.0906 1.0926 1.0953 1.0946 1.1009 1.0986 0.0018 0.0023 0.0117 0.0291 0.0586 0.1151 0.0863 0.1148 0.2370 0.2222 0.2287 0.2695 0.7427 0.7214 0.4456 0.6945 0.6934 0.5059 0.6762 0.8171 1.1228 0.9741 1.6893 0.8333 1.2744 1.2712 1.6760 1.0896 0.9624 0.5978 0.6661 2.0881 2.3972 0.8711 0.6379 0.6236 3.0947 0.6836 0.7259 0.7531 0.7606 0.7563 3.4013 1.5962 1.7089 1.5048 1.9621 1.1694 1.0257 0.8665 2.1218 1.7657 1.7373 2.4814 1.4247 5.4809 3.1996 11.9872 2.0902 4.4683 2.6613 3.2872 3.2537 5.7247 10.5709 10.0772 10.2079 10.4605 11.8125 6.2892 6.3296 6.3453 6.4071 6.4637 6.4834 6.4940 6.5609 6.5492 0.1474 0.5310 0.5890 0.3746 0.1974 0.3187 6.9948 0.3517 0.4966 1.6055 1.2349 1.3167 0.8889 2.5805 8.7183 2.0674 5.0895 3.6561 0.4020 4.7245 0.6909 0.5267 8.2410 0.3254 2.6987 1.6490 12.4608 13.7206 23.8637 37.1141 98.8442 15.5640 17.2923 40.4626 29.5472 0.4982 96.3357 0.0374 2.4153 0.5955 0.9820 0.0895 36.8344 19.8613 15.3366 6.2399 3.3657 3.0412 14.0477 2.2350 27.5154 95.1756 1.3974 226.4441 43.2845 10.5155 1.9991 0.0698 160.3418 50.4636 14.8307 15.0587 153.9700 177.6601 17.5016 48.1400 3.9488 6.2682 5.2438 19.5177 1.2134 6.4820 9.7338 2.4870 5.4681 7.1608 11.0083 9.4485 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.05 0.06 0.22 -0.27 -0.17 -0.08 0.02 -0.05 -0.22 0.03 0.02 0.07 0.03 -0.01 -0.08 0.02 -0.02 -0.12 0.03 0.01 0.02 0.03 -0.02 -0.13 0.04 0.03 0.07 0.02 -0.02 -0.08 0.03 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