Gaussian 09 GINC-KIMIK2072 CBGUSER 000290311 EM64L-G09RevD.01 9-Apr-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 175.54809999999998 0 1 AuxInfo=1/0/N:10,7,8,11,12,9,6,5,4,1,3,2/CRV:4.2,5.2/rA:27ClOOCCCCCCCC2C2HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s4;;s7;s2;s7;s8;s9s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14201.inp" -scrdir="/scratch/" chk=000290311.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290311 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 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 6 5 9 4 27 5 6 13 14 15 16 17 8 10 18 19 11 20 21 12 22 23 24 25 26 12 1.7894 1.4446 1.4588 1.4236 0.9826 1.542 1.5283 1.1214 1.1045 1.1026 1.1062 1.1103 1.5407 1.5249 1.108 1.1085 1.4401 1.1156 1.1147 1.4406 1.1102 1.1101 1.0963 1.0967 1.0961 1.2072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 3 3 5 5 6 2 2 2 4 4 14 1 1 1 4 4 16 8 8 8 10 10 18 7 7 7 11 11 20 2 2 2 12 12 22 7 7 7 24 24 25 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 27 5 6 13 6 13 13 4 14 15 14 15 15 4 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 112.9786 112.0611 109.4495 111.6566 102.7072 112.5177 109.8865 110.1821 102.5786 110.0002 110.0799 110.7692 113.3111 109.8814 109.6447 107.5188 108.1821 111.5817 110.6984 109.1031 111.4396 109.6677 109.5764 110.0977 110.0906 105.8133 111.7304 109.8602 109.9657 109.6671 109.9949 105.4316 105.2147 108.7304 108.5887 111.9657 111.9489 110.1786 111.791 111.0306 111.832 107.2239 107.45 107.2635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 8 9 8 9 11 12 11 12 12 11 12 11 18 17 18 17 -1 -1 -2 -2 179.7169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1878 180.8144 179.678 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 9 9 9 5 5 5 27 27 27 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 10 10 10 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 9 9 9 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 4 14 15 12 22 23 5 6 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 17 11 20 21 11 20 21 11 20 21 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 23 -179.3028 62.8018 -58.4214 179.1148 59.0134 -60.8756 -68.8928 56.3616 174.4001 -161.44 -44.0907 79.9274 73.8044 -168.8462 -44.8281 -49.3656 67.9837 -167.9981 -57.3611 61.646 -176.6397 66.1742 -174.8187 -53.1045 -170.8212 -51.8141 69.9001 -179.7984 -57.8485 57.7607 58.0344 179.9843 -64.4065 -57.7029 64.2471 179.8562 60.2779 179.9715 -60.2571 -177.8032 -58.1097 61.6617 -61.5202 58.1733 177.9447 95.1982 -147.0168 -22.4974 -26.9814 90.8036 -144.677 -142.4528 -24.6678 99.8516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 4880 LenP2D= 15765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00241 0.00371 0.00420 0.00451 0.00805 0.00980 0.01099 0.02814 0.03365 0.03596 0.03817 0.04060 0.04110 0.04233 0.04852 0.04911 0.05102 0.05382 0.05541 0.05545 0.05793 0.06024 0.06184 0.07238 0.07539 0.08187 0.08530 0.10609 0.11075 0.11701 0.12090 0.12978 0.13256 0.13997 0.15031 0.15834 0.16002 0.16007 0.16042 0.16140 0.17688 0.19639 0.21327 0.21963 0.22195 0.22392 0.23315 0.24169 0.27102 0.28512 0.29547 0.29921 0.30632 0.31712 0.32062 0.32136 0.32599 0.32618 0.32670 0.32769 0.32840 0.33050 0.33292 0.33569 0.34067 0.34108 0.34300 0.37470 0.39340 0.40020 0.40137 0.41500 0.51863 1.02026 RFO step: Lambda=-2.32769325D-08. 1 2 0.00077932 0.00000047 0.00000041 0.00000028 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 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 3.60733 2.77664 2.79716 2.76805 1.88025 2.90783 2.89087 2.09022 2.09744 2.10252 2.07665 2.07605 2.93909 2.91511 2.09091 2.09053 2.78422 2.09585 2.09592 2.76702 2.10344 2.10331 2.09084 2.08783 2.09101 2.33237 1.94537 1.87831 1.92763 1.96347 1.83397 1.97442 1.89058 1.86572 1.85625 1.94139 1.93313 1.90140 1.92858 1.90272 1.91389 1.82283 1.84527 1.95718 1.94798 1.96832 1.95076 1.90173 1.90074 1.92296 1.92357 1.86172 1.98482 1.90414 1.90534 1.90057 1.91207 1.85222 1.91865 1.90600 1.90701 1.92576 1.92388 1.88203 1.93988 1.94002 1.94044 1.88059 1.87986 1.88031 3.14078 3.16519 3.12327 3.15310 -3.11023 1.10495 -1.01405 3.12743 1.01235 -1.04236 -1.38574 0.83871 2.86224 -3.03376 -0.93963 1.15029 1.03103 3.12515 -1.06811 -1.03402 1.06011 -3.13315 -1.01327 1.00337 -3.05206 1.18612 -3.08043 -0.85267 -3.01763 -1.00099 1.22677 -3.13549 -1.01024 1.00672 1.01836 -3.13957 -1.12261 -1.00608 1.11917 3.13614 1.04713 -3.14145 -1.04683 -3.11897 -1.02437 1.07026 -1.06911 1.02549 3.12012 1.79955 -2.37463 -0.30588 -0.32617 1.78284 -2.43160 -2.34857 -0.23956 1.82918 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00012 0.00003 0.00002 0.00016 -0.00002 -0.00010 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00009 -0.00017 0.00005 0.00013 0.00009 0.00000 -0.00003 -0.00001 0.00006 -0.00007 0.00004 -0.00002 0.00003 -0.00012 -0.00006 0.00012 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00024 -0.00007 0.00005 0.00009 0.00003 0.00000 0.00059 0.00059 0.00057 0.00102 0.00101 0.00097 -0.00001 -0.00001 0.00005 0.00009 0.00008 0.00014 -0.00015 -0.00015 -0.00009 -0.00049 -0.00050 -0.00041 -0.00054 -0.00055 -0.00046 -0.00029 -0.00030 -0.00021 0.00018 0.00018 0.00016 0.00015 0.00016 0.00014 0.00016 0.00017 0.00015 -0.00009 -0.00010 -0.00010 -0.00006 -0.00006 -0.00006 -0.00009 -0.00010 -0.00010 -0.00034 -0.00047 -0.00031 -0.00028 -0.00041 -0.00026 -0.00024 -0.00036 -0.00021 0.00015 -0.00006 0.00002 0.00000 -0.00003 0.00008 -0.00006 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00006 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00007 0.00005 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 0.00012 0.00003 -0.00005 0.00005 -0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00007 0.00003 -0.00009 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00012 -0.00014 0.00015 0.00012 -0.00008 -0.00009 -0.00009 -0.00030 -0.00027 -0.00026 0.00001 0.00000 -0.00001 0.00025 0.00028 0.00027 0.00028 0.00030 0.00029 0.00025 0.00028 0.00027 0.00022 0.00020 0.00026 0.00024 0.00022 0.00028 0.00026 0.00024 0.00029 -0.00040 -0.00031 -0.00043 -0.00039 -0.00030 -0.00042 -0.00033 -0.00024 -0.00036 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00007 0.00153 0.00141 0.00144 0.00143 0.00131 0.00133 0.00157 0.00144 0.00147 0.00026 -0.00003 0.00003 0.00016 -0.00005 -0.00002 -0.00009 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00008 0.00004 -0.00013 -0.00020 0.00003 0.00014 0.00012 0.00001 -0.00001 -0.00003 0.00006 -0.00006 0.00004 -0.00006 -0.00002 -0.00014 0.00005 0.00015 -0.00001 0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00007 -0.00003 -0.00001 -0.00002 0.00010 0.00006 -0.00010 -0.00007 0.00000 0.00001 0.00001 0.00005 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00022 -0.00038 0.00008 0.00017 0.00001 -0.00006 -0.00009 0.00029 0.00032 0.00031 0.00104 0.00101 0.00096 0.00024 0.00027 0.00031 0.00036 0.00039 0.00043 0.00010 0.00013 0.00017 -0.00027 -0.00030 -0.00015 -0.00030 -0.00033 -0.00018 -0.00003 -0.00006 0.00009 -0.00022 -0.00013 -0.00027 -0.00024 -0.00015 -0.00029 -0.00017 -0.00007 -0.00021 -0.00008 -0.00010 -0.00011 -0.00005 -0.00006 -0.00007 -0.00014 -0.00016 -0.00017 0.00119 0.00094 0.00112 0.00115 0.00090 0.00108 0.00133 0.00108 0.00126 3.60759 2.77661 2.79719 2.76821 1.88020 2.90780 2.89078 2.09019 2.09744 2.10252 2.07665 2.07605 2.93906 2.91507 2.09093 2.09054 2.78414 2.09587 2.09593 2.76702 2.10343 2.10330 2.09084 2.08783 2.09101 2.33237 1.94548 1.87822 1.92767 1.96334 1.83377 1.97446 1.89072 1.86584 1.85626 1.94138 1.93310 1.90146 1.92851 1.90276 1.91383 1.82282 1.84513 1.95723 1.94813 1.96830 1.95082 1.90173 1.90075 1.92295 1.92358 1.86165 1.98479 1.90413 1.90532 1.90067 1.91213 1.85211 1.91858 1.90600 1.90702 1.92578 1.92393 1.88203 1.93991 1.94002 1.94046 1.88056 1.87985 1.88029 3.14100 3.16481 3.12335 3.15327 -3.11023 1.10489 -1.01413 3.12772 1.01267 -1.04206 -1.38471 0.83972 2.86320 -3.03351 -0.93936 1.15061 1.03139 3.12554 -1.06768 -1.03392 1.06024 -3.13298 -1.01354 1.00307 -3.05221 1.18582 -3.08076 -0.85285 -3.01766 -1.00105 1.22685 -3.13571 -1.01037 1.00645 1.01812 -3.13972 -1.12290 -1.00624 1.11910 3.13592 1.04705 -3.14155 -1.04693 -3.11902 -1.02443 1.07019 -1.06925 1.02533 3.11995 1.80074 -2.37368 -0.30476 -0.32502 1.78374 -2.43052 -2.34724 -0.23848 1.83045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.003426 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.256643e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 6 5 9 4 27 5 6 13 14 15 16 17 8 10 18 19 11 20 21 12 22 23 24 25 26 12 1.9089 1.4693 1.4802 1.4648 0.995 1.5388 1.5298 1.1061 1.1099 1.1126 1.0989 1.0986 1.5553 1.5426 1.1065 1.1063 1.4733 1.1091 1.1091 1.4642 1.1131 1.113 1.1064 1.1048 1.1065 1.2342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 3 3 3 5 5 6 2 2 2 4 4 14 1 1 1 4 4 16 8 8 8 10 10 18 7 7 7 11 11 20 2 2 2 12 12 22 7 7 7 24 24 25 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 27 5 6 13 6 13 13 4 14 15 14 15 15 4 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 111.4616 107.619 110.445 112.4985 105.0787 113.126 108.3222 106.8982 106.3553 111.2333 110.7602 108.9422 110.4993 109.0179 109.658 104.4407 105.7264 112.138 111.6111 112.7764 111.7702 108.9611 108.9041 110.1777 110.2125 106.6687 113.7218 109.0991 109.1679 108.8947 109.5537 106.1242 109.9305 109.2057 109.2636 110.3381 110.2304 107.8322 111.1467 111.1549 111.1792 107.7501 107.7079 107.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 8 9 8 11 12 11 12 11 12 18 17 18 -1 -1 -2 179.9535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3518 178.95 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 9 9 9 5 5 5 27 27 27 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 10 10 10 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 9 9 9 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 4 14 15 12 22 23 5 6 13 2 14 15 2 14 15 2 14 15 1 16 17 1 16 17 1 16 17 11 20 21 11 20 21 11 20 21 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 -178.2033 63.3091 -58.1007 179.1883 58.0035 -59.7231 -79.3973 48.0543 163.994 -173.8216 -53.8369 65.9069 59.0735 179.0582 -61.198 -59.245 60.7397 -179.5165 -58.0562 57.4886 -174.8702 67.9594 -176.4958 -48.8546 -172.8975 -57.3527 70.2885 -179.6504 -57.8827 57.6808 58.348 -179.8843 -64.3208 -57.6439 64.1238 179.6873 59.9961 -179.992 -59.9788 -178.7039 -58.692 61.3213 -61.2557 58.7562 178.7695 103.1066 -136.056 -17.5258 -18.688 102.1494 -139.3204 -134.5631 -13.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.54809999999998 AuxInfo=1/0/N:10,7,8,11,12,9,6,5,4,1,3,2/CRV:4.2,5.2/rA:27ClOOCCCCCCCC2C2HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s4;;s7;s2;s7;s8;s9s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990858 0.000000 3.039022 3.579108 0.000000 2.715937 2.331282 1.423600 0.000000 3.214074 1.444573 2.422066 1.542027 0.000000 1.789395 2.972119 2.442971 1.528281 2.553144 0.000000 9.100137 5.454742 8.767115 7.501365 6.850738 7.854665 0.000000 8.018477 4.680473 8.138763 6.789187 6.109885 6.922470 1.540746 0.000000 5.002976 1.458810 4.801335 3.692318 2.420804 4.296462 4.874648 4.087766 0.000000 10.376748 6.885103 10.160982 8.868234 8.303220 9.106286 1.524927 2.533160 6.346024 0.000000 6.829019 3.333891 6.868960 5.551574 4.734791 5.805612 2.467966 1.440117 2.647660 3.811289 0.000000 5.925912 2.303557 5.874574 4.615962 3.627939 5.009248 3.521726 2.647238 1.440563 4.951678 1.207171 0.000000 3.712712 2.484435 1.996641 1.121426 2.193603 2.185364 7.042235 6.506565 3.889701 8.367930 5.376464 4.577645 0.000000 4.099277 2.097207 2.583457 2.192219 1.104545 3.502282 7.066554 6.521151 2.706984 8.564823 5.128273 3.991489 2.592708 0.000000 2.766467 2.096680 2.892371 2.222398 1.102550 2.750059 7.395788 6.494631 2.672848 8.833065 5.100908 3.962244 3.129673 1.806635 0.000000 2.370066 3.892904 2.751400 2.191557 3.519217 1.106173 8.447136 7.575217 5.282062 9.622297 6.568987 5.878597 2.493843 4.358836 3.814075 0.000000 2.382134 2.638703 3.399469 2.183547 2.763663 1.110290 7.042707 6.010482 3.853240 8.232299 4.979692 4.311973 2.600061 3.821287 2.938169 1.805616 0.000000 9.409210 5.602540 8.940174 7.746333 6.920086 8.252565 1.107983 2.179595 4.801852 2.171218 2.717976 3.573154 7.339838 6.993272 7.434371 8.932302 7.511240 0.000000 8.826691 5.139421 8.208492 6.993736 6.496436 7.437427 1.108494 2.178802 4.800832 2.171512 2.714246 3.575753 6.401079 6.664279 7.180427 7.943057 6.706092 1.767982 0.000000 7.882413 4.886859 8.171088 6.778470 6.323221 6.713960 2.187740 1.115557 4.586810 2.768871 2.097565 3.204139 6.453642 6.868747 6.723851 7.246071 5.733386 3.104024 2.547305 0.000000 8.530408 5.372818 8.908049 7.554655 6.758694 7.608916 2.188481 1.114732 4.587179 2.769495 2.101052 3.200287 7.388686 7.189412 6.994384 8.321190 6.658901 2.550613 3.103870 1.774508 0.000000 4.723561 2.097787 5.063878 4.027122 2.663680 4.411516 5.598589 4.620114 1.110169 7.007678 3.233351 2.122289 4.487843 3.073035 2.435502 5.479162 3.968373 5.503624 5.679641 5.100869 4.902126 0.000000 5.641235 2.095955 4.926376 4.040690 2.676216 4.950258 5.116900 4.622564 1.110139 6.632445 3.234385 2.122061 4.161094 2.486321 3.040594 5.910951 4.689741 4.839224 4.980062 5.270142 5.136743 1.820752 0.000000 10.315415 7.060232 10.217145 8.892908 8.493775 8.988645 2.183660 2.805472 6.709974 1.096268 4.139578 5.303290 8.355324 8.858955 9.039199 9.404331 8.075046 3.095776 2.541201 2.584097 3.133160 7.369558 7.123067 0.000000 11.174224 7.550977 10.713955 9.481215 8.932196 9.835959 2.174490 3.492738 7.023168 1.096678 4.632142 5.693244 8.899233 9.089855 9.536142 10.322223 9.021892 2.508286 2.508834 3.779952 3.781127 7.762543 7.172042 1.765361 0.000000 10.817798 7.404322 10.813955 9.496258 8.822235 9.673745 2.184050 2.805858 6.710981 1.096112 4.142082 5.301724 9.094719 9.109455 9.242317 10.253294 8.754866 2.542469 3.096405 3.133559 2.585645 7.234904 7.025881 1.767468 1.765685 0.000000 2.592529 4.014827 0.982551 2.010667 2.703313 2.639609 9.388073 8.654375 5.116260 10.796853 7.341396 6.291593 2.857906 2.917613 2.790869 3.025641 3.646879 9.532076 8.910166 8.704040 9.341338 5.172005 5.273160 10.869730 11.400469 11.385238 0.000000 1.8101600 0.2062695 0.2018698 -9.94992 -9.94276 -9.91676 -9.89953 -9.89776 -9.89350 -9.88235 -9.18104 -7.00613 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70042 -18.76475 -18.75867 -9.96503 -9.96395 -9.94992 -9.94276 -9.91676 -9.89953 -9.89776 -9.89350 -9.88235 -9.18104 -7.00613 -6.99337 -6.99259 -0.95465 -0.94250 -0.79949 -0.73908 -0.71552 -0.67937 -0.65204 -0.61643 -0.59248 -0.54763 -0.53739 -0.47299 -0.45592 -0.45055 -0.43154 -0.42280 -0.42085 -0.40810 -0.40627 -0.38427 -0.37554 -0.35509 -0.35447 -0.34309 -0.32167 -0.30866 -0.29163 -0.28328 -0.27443 -0.26999 -0.26191 -0.23312 -0.22646 -0.22204 -0.20845 -0.00306 0.00163 0.02726 0.05239 0.07894 0.09461 0.09897 0.10809 0.11168 0.12017 0.12146 0.13058 0.14211 0.14706 0.15287 0.16257 0.16483 0.17954 0.18167 0.18647 0.19943 0.20515 0.21031 0.21318 0.22152 0.22661 0.24236 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-0.02322 -0.00683 0.07550 -0.04768 0.04240 0.00991 -0.00448 -0.00124 -0.03194 -0.00275 0.00072 -0.00404 0.01026 -0.10530 0.06757 0.04740 -0.00081 -0.00242 0.00271 -0.00167 0.15311 0.02279 -0.01194 0.91393 -0.48055 -0.53821 -0.25058 0.51906 0.27142 0.13578 -0.21923 0.46464 0.02383 -0.76190 0.18378 -0.20164 -0.08462 0.04016 0.09344 -0.08607 0.11106 -0.03729 -0.09502 -0.53787 -0.09165 -0.12455 -0.00927 0.04059 0.02648 0.01955 0.07779 -0.04349 -0.04697 0.06957 -0.01474 -0.10633 0.04152 -0.03177 -0.15679 0.01149 0.00689 0.17505 -0.04373 0.00152 -0.33661 -0.53098 -0.19725 0.38168 0.00759 0.12261 0.08116 0.03459 0.03495 0.10646 -0.04634 0.13684 0.02144 0.04740 0.18401 -0.27425 -0.15922 0.06590 -0.49139 -0.00788 -0.49440 -1.66436 -0.79619 0.81862 -0.45469 -0.41193 -0.00720 -0.00899 -0.48080 -0.00450 -0.31283 -0.46507 -0.16979 -0.19388 0.08178 -0.00012 -0.26312 -0.17388 -0.13189 -0.25181 0.04631 0.00669 -0.05606 -0.03877 0.03462 0.33564 -0.13939 -0.01801 -0.11866 -0.09847 -0.13013 -0.00420 -0.01085 -0.00220 0.00679 0.00302 -0.01087 0.00122 -0.00199 -0.00282 -0.02084 -0.00863 -0.02645 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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1.22407 0.97358 1.01225 1.07950 0.92369 1.79571 1.80191 1.79117 0.22788 0.22756 0.22825 0.83397 0.91058 0.77634 0.80533 0.95712 0.71760 1.13239 0.85933 0.94607 0.91035 0.96613 1.17869 1.27371 0.16916 0.39862 0.42425 1.13227 0.85956 0.94119 0.89369 1.01812 1.30139 1.14973 0.24344 0.50401 0.38175 1.17445 0.81406 0.74769 0.51588 0.77042 0.85785 0.92086 0.05240 0.02754 0.22021 1.17440 0.81411 0.74897 0.60891 0.72865 0.91585 0.95649 0.02036 0.13943 0.16682 1.17436 0.81411 0.73374 0.76940 0.89273 0.93247 0.81095 0.21816 0.15695 0.12983 1.17430 0.81431 0.72777 0.59443 0.86865 0.90552 0.88216 0.06787 0.16799 0.14329 1.17422 0.81425 0.72816 0.62982 0.87399 0.91553 0.91248 0.08631 0.17548 0.15002 1.17434 0.81419 0.74819 0.61779 0.82733 0.88586 0.91597 0.05579 0.12980 0.15282 1.17422 0.81436 0.72616 0.67538 0.88558 0.91219 0.92444 0.15117 0.20508 0.23013 1.17450 0.81374 0.75328 0.27068 0.92851 0.82694 0.80931 0.02937 0.15455 0.17687 1.17441 0.81380 0.74198 0.29842 0.92764 0.84905 0.81853 0.07425 0.17603 0.19905 0.50628 0.24020 0.51514 0.26314 0.51571 0.28654 0.50780 0.20609 0.50217 0.20830 0.51323 0.27399 0.51267 0.27045 0.50434 0.26683 0.50516 0.26725 0.51107 0.27364 0.51105 0.27190 0.51446 0.27107 0.51443 0.25864 0.51459 0.27205 0.48621 0.17510 -2.1161 0.4755 -0.8901 2.3444 -79.3787 -75.0408 -83.9050 3.3810 -3.3624 -4.2566 0.0628 4.4007 -4.4635 3.3810 -3.3624 -4.2566 -136.0973 23.1926 14.6159 -18.4744 12.2313 -10.1340 -45.4237 7.7776 8.9917 -15.8997 -6129.7532 -463.9633 -446.5123 155.7086 111.0739 78.8801 -32.7617 152.8087 -36.8324 -1102.3635 -1183.0613 -160.0008 -58.5987 71.2295 23.5131 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 0 175.54809999999998 AuxInfo=1/0/N:10,7,8,11,12,9,6,5,4,1,3,2/CRV:4.2,5.2/rA:27ClOOCCCCCCCC2C2HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s4;;s7;s2;s7;s8;s9s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.925489 0.000000 3.155167 3.713677 0.000000 2.819389 2.408329 1.464789 0.000000 3.321554 1.469336 2.467392 1.538755 0.000000 1.908916 2.906501 2.490136 1.529784 2.560676 0.000000 9.214476 5.749445 9.362079 8.008606 7.136527 8.179189 0.000000 8.008492 4.893889 8.577195 7.181417 6.321206 7.150570 1.555299 0.000000 4.923577 1.480191 4.897952 3.757357 2.437500 4.270976 4.996683 4.171564 0.000000 10.483926 7.186286 10.791983 9.405796 8.604967 9.456170 1.542608 2.564812 6.480060 0.000000 6.782605 3.504587 7.215753 5.861036 4.894925 5.957892 2.536417 1.473344 2.698264 3.890450 0.000000 5.843143 2.410932 6.108612 4.815766 3.723447 5.066910 3.621416 2.707515 1.464244 5.061882 1.234239 0.000000 3.787467 2.620546 2.052325 1.106099 2.159007 2.132459 7.747899 7.080569 4.018213 9.117761 5.843855 4.898252 0.000000 4.283469 2.138258 2.664012 2.169908 1.109920 3.504885 7.324244 6.709004 2.740379 8.839554 5.272700 4.084281 2.484957 0.000000 2.887174 2.134426 2.784943 2.191974 1.112607 2.837164 7.624119 6.674339 2.692719 9.077597 5.232447 4.041819 3.091561 1.809595 0.000000 2.428544 3.883562 2.767467 2.194278 3.522457 1.098913 8.934224 7.943062 5.301063 10.152887 6.834477 6.019256 2.475068 4.345687 3.858355 0.000000 2.446978 2.513480 3.442762 2.187490 2.754814 1.098596 7.287348 6.197190 3.805860 8.503279 5.092863 4.332964 2.554066 3.780749 3.080543 1.830102 0.000000 9.489610 5.894669 9.493051 8.214968 7.183870 8.539334 1.106462 2.182093 4.928428 2.186638 2.778633 3.679305 8.005306 7.245235 7.618280 9.368546 7.722295 0.000000 9.055268 5.465022 8.914629 7.577916 6.829339 7.829850 1.106260 2.181202 4.919883 2.186932 2.772353 3.663424 7.181063 6.954938 7.460064 8.511294 6.984176 1.774900 0.000000 7.908701 5.083177 8.641890 7.197529 6.546926 6.976854 2.185822 1.109076 4.654146 2.784947 2.111659 3.238275 7.047275 7.053633 6.943589 7.662116 5.953212 3.094299 2.533622 0.000000 8.401715 5.542829 9.237722 7.865531 6.916530 7.763964 2.186745 1.109114 4.664173 2.784436 2.120075 3.256931 7.885655 7.341173 7.113812 8.603472 6.803063 2.536964 3.094256 1.772971 0.000000 4.631690 2.124599 5.063213 4.062358 2.671105 4.432079 5.658821 4.672910 1.113092 7.083404 3.251700 2.125069 4.581635 3.088030 2.442838 5.521284 4.033957 5.531786 5.752227 5.180186 4.935104 0.000000 5.637695 2.125290 5.042869 4.091888 2.685759 4.926610 5.190905 4.665954 1.113026 6.724410 3.250091 2.123666 4.243984 2.513565 3.042002 5.920836 4.622866 4.933485 5.036085 5.288505 5.192652 1.799049 0.000000 10.436227 7.340800 10.864971 9.440607 8.795284 9.350898 2.198927 2.829088 6.825525 1.106423 4.203576 5.391320 9.111751 9.124169 9.302632 9.958893 8.353827 3.112002 2.552075 2.593888 3.144845 7.454732 7.191284 0.000000 11.345463 7.885508 11.422331 10.071144 9.267034 10.231251 2.197826 3.530659 7.172370 1.104832 4.722343 5.817331 9.705591 9.396299 9.802341 10.909592 9.318289 2.534640 2.535476 3.802437 3.802373 7.841347 7.276926 1.786104 0.000000 10.817344 7.668050 11.347451 9.962496 9.075061 9.956190 2.199406 2.829485 6.831617 1.106516 4.207553 5.402050 9.778810 9.348846 9.430635 10.705352 8.983812 2.552607 3.112518 3.146775 2.593734 7.284598 7.119380 1.786984 1.785996 0.000000 2.577107 4.084225 0.994986 2.004470 2.789428 2.575633 9.828017 8.925947 5.171774 11.250838 7.548164 6.422319 2.864393 3.146863 2.708843 2.888500 3.582716 9.948065 9.471900 8.993120 9.493503 5.126234 5.410784 11.327611 11.941450 11.731158 0.000000 1.7959146 0.1968606 0.1891209 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 4819 LenP2D= 15497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -961.380060381311 -961.444227529878 -0.064167148568 -961.606591298194 -0.162363768316 -961.612274320728 -0.005683022534 -961.619441142931 -0.007166822203 -961.621299886455 -0.001858743524 -961.621385591129 -0.000085704674 -961.621389806037 -0.000004214908 -961.621420507891 -0.000030701854 -961.621420649439 -0.000000141548 -961.621420646032 0.000000003407 -961.621420702301 -0.000000056270 -961.621420704467 -0.000000002166 -961.621420704800 -0.000000000333 -961.621420704797 0.000000000003 -961.621420704815 -0.000000000018 -961.621420705 16 9.583812806477e+02 -3.750305089195e+03 1.087038183851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.32533903e-01 1.87071670e-01 -3.50189323e-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 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024439163 0.002927537 -0.031918171 -0.003820692 -0.008408692 0.002287984 0.023456910 0.009648672 0.020583380 -0.006842279 0.004771544 0.002995653 -0.006219705 -0.006922873 0.010107237 -0.030333616 -0.016945264 0.025498460 -0.000816338 0.003274925 0.004890182 -0.011964706 -0.011425003 -0.002914796 0.007532161 -0.000006480 0.002017040 -0.005154383 0.000148355 0.003674972 -0.025208928 -0.014915807 -0.002480667 0.025010689 0.022138692 -0.007476601 -0.001086189 0.000353854 -0.013760877 0.004656880 0.002486669 0.002804597 0.006516128 0.000568650 -0.004232235 -0.000350474 0.004287971 -0.000945204 0.004653690 0.003240526 0.002155770 0.000638567 -0.000784285 -0.001305586 0.000368952 -0.000742718 -0.001681547 -0.001163643 0.003530456 0.000621630 0.000598460 0.000226520 0.003263336 -0.001774289 0.003961302 -0.002252719 -0.001430410 0.003341442 -0.003074157 0.001643921 -0.006437410 0.000780311 -0.003441861 0.001936188 0.004302051 -0.002846558 0.001120282 -0.006095024 0.002938551 -0.001375050 -0.007845021 0.031918171 0.009925527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.635739394226 -961.635755556576 -0.000016162350 -961.635755535258 0.000000021318 -961.635755614307 -0.000000079050 -961.635755620094 -0.000000005786 -961.635755623049 -0.000000002955 -961.635755623383 -0.000000000334 -961.635755623364 0.000000000019 -961.635755623 8 9.577399855031e+02 -3.720357806040e+03 1.072427579366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696325 -18.772386 -18.767325 -9.971277 -9.970020 -9.959193 -9.949212 -9.921951 -9.909789 -9.903801 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0.888077 0.900330 0.927649 0.929199 0.940129 0.969557 0.982129 1.002297 1.031097 1.039709 1.047969 1.062587 1.096070 1.099978 1.114060 1.132574 1.141939 1.176891 1.181995 1.202353 1.237429 1.279883 1.312905 1.366365 1.639791 1.742495 5.901833 5.908474 5.926439 8.663568 22.367309 22.451478 22.531262 22.551434 22.582440 22.609845 22.642390 22.656972 22.832293 41.488494 41.523455 217.537045 137.017155 29.118014 29.118631 15.959529 15.959432 15.957203 15.958130 15.957932 15.951220 15.954227 15.959078 15.957707 21.398415 20.480546 20.496636 20.497878 2.421353 2.544670 2.477082 1.470769 1.757274 1.898530 1.637446 1.708795 1.697401 1.683397 1.335903 1.378504 1.381967 1.285109 1.331191 1.145532 0.990658 1.268946 1.585607 1.441460 1.067859 1.001961 1.461995 1.748935 1.324371 1.142279 1.057218 2.187647 2.079891 2.321897 2.315167 1.697490 1.508852 1.852559 1.918544 2.425858 1.701565 1.431986 1.804695 1.224365 1.246843 1.110825 1.577858 1.404829 1.337906 1.083348 1.482912 1.087148 1.740792 1.255979 1.241727 1.480081 0.910147 1.321040 1.487301 1.486175 1.520833 1.179581 1.933932 1.634460 1.218982 1.606252 1.746772 1.280585 1.460676 1.237669 1.458751 1.320645 1.542022 1.532597 1.637079 1.537240 1.328651 1.572335 1.377709 1.162898 2.419919 1.910692 2.218725 2.202668 1.967445 1.526420 2.313768 2.081351 1.786818 1.592487 1.867513 2.832599 2.172189 2.480434 1.953499 3.056177 2.448916 3.092140 2.831827 2.978020 2.747075 3.035373 2.820489 2.973140 3.188514 3.276937 3.114815 2.865947 2.964290 3.191684 3.171156 2.731242 2.462055 2.762398 2.708720 2.906995 2.583126 2.589080 2.747435 2.636731 2.760793 2.801815 3.669579 2.795243 2.597874 2.926169 2.941406 2.723660 4.944406 5.118750 16.534033 16.534822 16.539834 34.763426 57.386082 57.411807 57.409533 57.391026 57.392216 57.380400 57.379292 57.372810 57.444010 105.850657 105.846678 561.723524 9.577399855031D+02 PT1374.300S Mon Apr 9 15:55:06 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 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69632 -18.77239 -18.76733 -9.97128 -9.97002 -9.95919 -9.94921 -9.92195 -9.90979 -9.90380 -9.90160 -9.88864 -9.17493 -7.00018 -6.98768 -6.98683 -0.94525 -0.93431 -0.77393 -0.73417 -0.71303 -0.68290 -0.65230 -0.61961 -0.59697 -0.54307 -0.53838 -0.46969 -0.45210 -0.44899 -0.42820 -0.42193 -0.42115 -0.40748 -0.40638 -0.37698 -0.37278 -0.35566 -0.35302 -0.33707 -0.32320 -0.30835 -0.29525 -0.28804 -0.28463 -0.26825 -0.26126 -0.23550 -0.22828 -0.22709 -0.21128 -0.03917 -0.01213 0.01786 0.04666 0.07505 0.09128 0.09532 0.10033 0.10841 0.11339 0.12108 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-0.10135 -0.38392 -0.26353 0.03445 -0.22983 -0.00384 -0.41269 0.07066 0.05337 -0.06078 0.03818 0.27247 -0.12573 -0.04282 -0.11593 -0.10662 -0.15645 -0.00366 -0.01252 -0.00290 0.01078 0.00238 -0.01132 -0.00121 -0.00016 0.00076 -0.02760 -0.00285 -0.03144 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97396 1.01235 1.07987 0.93260 1.79921 1.80202 1.78617 0.22807 0.22790 0.22914 0.87290 0.90778 0.70631 0.91330 0.98545 0.66636 1.13243 0.85932 0.94707 0.92329 0.94869 1.15772 1.29081 0.17938 0.40169 0.43986 1.13237 0.85946 0.94728 0.91355 1.01456 1.29511 1.12416 0.28864 0.51076 0.34721 1.17445 0.81407 0.74556 0.52327 0.74913 0.85181 0.94608 0.01803 0.03597 0.23980 1.17443 0.81414 0.74744 0.60443 0.72931 0.90037 0.95571 0.00959 0.13442 0.17567 1.17449 0.81407 0.73887 0.77698 0.94355 0.92809 0.70722 0.27061 0.14866 0.09188 1.17432 0.81431 0.72751 0.60225 0.85563 0.90244 0.88824 0.06071 0.16668 0.15635 1.17426 0.81426 0.72859 0.63638 0.85463 0.91325 0.91722 0.07890 0.17254 0.15695 1.17437 0.81421 0.74555 0.62456 0.80920 0.87450 0.92594 0.05110 0.12982 0.15265 1.17425 0.81439 0.72482 0.68538 0.87713 0.90660 0.91908 0.15131 0.20442 0.22726 1.17455 0.81381 0.75321 0.32328 0.91875 0.80539 0.80302 0.02283 0.15747 0.18636 1.17445 0.81387 0.74299 0.33185 0.91684 0.83803 0.80813 0.06486 0.18077 0.21271 0.51235 0.23779 0.51283 0.26514 0.51082 0.29426 0.50965 0.20490 0.50423 0.19435 0.51366 0.27436 0.51337 0.27097 0.50674 0.26180 0.50741 0.26489 0.50919 0.26977 0.50946 0.27068 0.51045 0.27845 0.51085 0.26395 0.51046 0.27949 0.48089 0.17903 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 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H -0.091252 -0.280257 -0.433094 -0.098170 -0.245499 -0.594417 -0.348436 -0.446966 -0.301898 -0.684641 0.041334 -0.084494 0.249861 0.222031 0.194918 0.285441 0.301417 0.211979 0.215659 0.231455 0.227698 0.221041 0.219861 0.211101 0.225194 0.210052 0.340082 0.00000 -1.01244658e+00 1.51289196e-01 -7.56587329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5734 0.3845 -0.1923 2.6091 -80.4755 -76.2076 -83.1727 1.3188 -1.5915 -5.0104 -0.5236 3.7443 -3.2207 1.3188 -1.5915 -5.0104 -163.0748 27.7177 27.0401 -22.4753 -2.1258 -8.2065 -40.1406 11.3658 12.7671 -20.2651 -6604.8495 -473.1964 -437.9016 60.8327 94.3661 64.7807 -67.4014 211.6811 -66.8828 -1182.4732 -1228.9026 -162.1497 -97.6196 83.5092 24.7618 0 -961.6357556 8.901E-9 1.623E-5 -0.3892696,2.7838001,-2.3945305,0.9804747,-1.1832162,-3.7251423 C01 [X(C9H15Cl1O2)] -1.0124466 0.1512892 -0.0756587 @ 0.000013060 0.000007785 -0.000046351 0.000026401 0.000016668 -0.000005587 0.000044550 -0.000011890 -0.000008507 -0.000042720 -0.000029244 -0.000013003 -0.000016359 -0.000012603 0.000004371 -0.000008892 0.000030011 0.000052480 -0.000010987 -0.000024040 -0.000017044 0.000051357 0.000026433 0.000010968 -0.000010282 0.000003398 -0.000003196 0.000021043 0.000012127 0.000001938 -0.000031815 -0.000001071 0.000009412 -0.000006561 0.000007546 0.000004996 0.000016091 0.000003455 -0.000006485 0.000001414 -0.000003441 0.000000099 -0.000000141 -0.000005672 -0.000002449 -0.000004699 -0.000013373 -0.000008280 0.000001338 -0.000011166 -0.000011582 0.000002142 0.000007708 0.000009122 0.000002536 0.000004510 0.000007014 -0.000013760 -0.000008360 -0.000007926 -0.000007550 -0.000005970 -0.000001861 -0.000000898 0.000002548 0.000003173 0.000002464 -0.000003542 0.000001470 -0.000004816 -0.000000973 0.000001256 -0.000001861 -0.000001742 0.000004579 -0.000004008 0.000002580 0.000003754 -0.000017047 0.000008319 0.000017636 175.54809999999998 AuxInfo=1/0/N:10,7,8,11,12,9,6,5,4,1,3,2/CRV:4.2,5.2/rA:27ClOOCCCCCCCC2C2HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s4;;s7;s2;s7;s8;s9s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290311 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:10,7,8,11,12,9,6,5,4,1,3,2/CRV:4.2,5.2/rA:27ClOOCCCCCCCC2C2HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s4;;s7;s2;s7;s8;s9s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3342.inp" -scrdir="/scratch/" chk=000290311-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290311 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 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000119 0.000043 0.084832 0.032813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.479989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.5544563587 158 360 158 51 51 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 27 27 27 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 0 175.54809999999998 AuxInfo=1/0/N:10,7,8,11,12,9,6,5,4,1,3,2/CRV:4.2,5.2/rA:27ClOOCCCCCCCC2C2HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s4;;s7;s2;s7;s8;s9s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.925489 0.000000 3.155168 3.713678 0.000000 2.819390 2.408329 1.464789 0.000000 3.321555 1.469336 2.467392 1.538755 0.000000 1.908917 2.906500 2.490136 1.529784 2.560676 0.000000 9.214476 5.749445 9.362080 8.008606 7.136527 8.179189 0.000000 8.008492 4.893890 8.577195 7.181417 6.321206 7.150570 1.555299 0.000000 4.923577 1.480191 4.897953 3.757357 2.437500 4.270976 4.996684 4.171565 0.000000 10.483925 7.186287 10.791983 9.405796 8.604967 9.456170 1.542608 2.564812 6.480061 0.000000 6.782604 3.504587 7.215753 5.861035 4.894925 5.957891 2.536418 1.473345 2.698264 3.890450 0.000000 5.843143 2.410932 6.108613 4.815766 3.723447 5.066909 3.621416 2.707515 1.464245 5.061882 1.234238 0.000000 3.787467 2.620547 2.052325 1.106099 2.159007 2.132458 7.747899 7.080570 4.018213 9.117761 5.843855 4.898252 0.000000 4.283470 2.138258 2.664012 2.169908 1.109919 3.504885 7.324244 6.709004 2.740379 8.839554 5.272700 4.084281 2.484957 0.000000 2.887173 2.134425 2.784944 2.191974 1.112607 2.837164 7.624119 6.674340 2.692719 9.077598 5.232447 4.041819 3.091561 1.809596 0.000000 2.428545 3.883561 2.767466 2.194277 3.522457 1.098913 8.934224 7.943062 5.301062 10.152887 6.834476 6.019255 2.475067 4.345686 3.858355 0.000000 2.446977 2.513480 3.442763 2.187490 2.754814 1.098596 7.287349 6.197191 3.805860 8.503280 5.092863 4.332964 2.554066 3.780749 3.080543 1.830101 0.000000 9.489611 5.894670 9.493052 8.214968 7.183870 8.539334 1.106462 2.182094 4.928429 2.186638 2.778634 3.679306 8.005307 7.245235 7.618280 9.368546 7.722296 0.000000 9.055267 5.465023 8.914629 7.577916 6.829339 7.829849 1.106260 2.181202 4.919883 2.186933 2.772354 3.663424 7.181063 6.954938 7.460064 8.511294 6.984176 1.774900 0.000000 7.908701 5.083177 8.641891 7.197529 6.546926 6.976854 2.185823 1.109076 4.654147 2.784947 2.111660 3.238275 7.047276 7.053633 6.943589 7.662116 5.953213 3.094300 2.533623 0.000000 8.401714 5.542830 9.237723 7.865530 6.916530 7.763963 2.186745 1.109114 4.664173 2.784436 2.120075 3.256931 7.885655 7.341172 7.113811 8.603472 6.803063 2.536964 3.094256 1.772971 0.000000 4.631690 2.124599 5.063214 4.062359 2.671105 4.432078 5.658821 4.672911 1.113092 7.083404 3.251699 2.125069 4.581635 3.088030 2.442838 5.521283 4.033957 5.531786 5.752227 5.180187 4.935104 0.000000 5.637696 2.125290 5.042869 4.091889 2.685759 4.926610 5.190905 4.665954 1.113026 6.724410 3.250090 2.123666 4.243985 2.513565 3.042003 5.920836 4.622866 4.933486 5.036084 5.288506 5.192652 1.799050 0.000000 10.436227 7.340801 10.864972 9.440607 8.795284 9.350899 2.198927 2.829089 6.825526 1.106423 4.203577 5.391320 9.111752 9.124170 9.302632 9.958893 8.353828 3.112002 2.552076 2.593888 3.144845 7.454733 7.191284 0.000000 11.345463 7.885508 11.422332 10.071144 9.267034 10.231251 2.197827 3.530659 7.172371 1.104832 4.722344 5.817331 9.705592 9.396299 9.802342 10.909592 9.318290 2.534641 2.535477 3.802437 3.802374 7.841347 7.276926 1.786104 0.000000 10.817344 7.668050 11.347451 9.962496 9.075060 9.956190 2.199406 2.829485 6.831618 1.106516 4.207554 5.402050 9.778810 9.348846 9.430635 10.705352 8.983813 2.552607 3.112518 3.146775 2.593734 7.284598 7.119380 1.786984 1.785996 0.000000 2.577108 4.084225 0.994986 2.004470 2.789429 2.575634 9.828017 8.925947 5.171774 11.250838 7.548164 6.422319 2.864392 3.146863 2.708843 2.888500 3.582716 9.948066 9.471900 8.993120 9.493503 5.126235 5.410784 11.327611 11.941450 11.731158 0.000000 C9H15ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:10,7,8,11,12,9,6,5,4,1,3,2/CRV:4.2,5.2/rA:27ClOOCCCCCCCC2C2HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s1s4;;s7;s2;s7;s8;s9s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7959140 0.1968606 0.1891209 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= 5671 NPrTT= 27791 LenC2= 4819 LenP2D= 15497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -961.413049919626 -961.469246721925 -0.056196802298 -961.620552610089 -0.151305888164 -961.625959602486 -0.005406992397 -961.633201746190 -0.007242143703 -961.635602390006 -0.002400643816 -961.635712016475 -0.000109626469 -961.635717148520 -0.000005132045 -961.635715763587 0.000001384932 -961.635715830938 -0.000000067351 -961.635715855465 -0.000000024526 -961.635715912492 -0.000000057027 -961.635715914038 -0.000000001546 -961.635715914056 -0.000000000018 -961.635715914071 -0.000000000015 -961.635715914081 -0.000000000010 -961.635715914 16 9.577401423336e+02 -3.720357974996e+03 1.072427660390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913422. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.72D+02 5.88D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 9.81D+01 2.49D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 3.17D-01 5.45D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 6.63D-05 7.10D-04. 42 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 6.89D-09 9.59D-06. 4 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 4.34D-13 7.40D-08. 1 vectors produced by pass 6 Test12= 6.50D-15 1.19D-09 XBig12= 2.25D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.211 9.630 96.078 11.558 -1.670 91.635 227.381 24.451 155.004 28.685 -6.231 153.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT755.300S 2018-04-12T12:50:16.000+02:00 -100.69631 -18.77238 -18.76733 -9.97128 -9.97002 -9.95918 -9.94922 -9.92195 -9.90979 -9.90381 -9.90160 -9.88864 -9.17492 -7.00017 -6.98767 -6.98682 -0.94525 -0.93431 -0.77392 -0.73417 -0.71303 -0.68290 -0.65230 -0.61961 -0.59697 -0.54307 -0.53838 -0.46969 -0.45210 -0.44899 -0.42820 -0.42193 -0.42115 -0.40747 -0.40638 -0.37698 -0.37278 -0.35566 -0.35302 -0.33707 -0.32320 -0.30835 -0.29525 -0.28804 -0.28463 -0.26824 -0.26126 -0.23550 -0.22828 -0.22709 -0.21128 -0.03917 -0.01213 0.01786 0.04666 0.07505 0.09127 0.09531 0.10033 0.10841 0.11338 0.12108 0.12531 0.13522 0.14258 0.15608 0.16104 0.16244 0.17432 0.17582 0.17921 0.18910 0.19458 0.20382 0.20904 0.21262 0.21637 0.23597 0.24802 0.26064 0.27002 0.27289 0.27558 0.28307 0.28799 0.29288 0.31067 0.31965 0.32829 0.33397 0.34718 0.35404 0.38352 0.38549 0.40214 0.40512 0.42127 0.43914 0.46095 0.47447 0.48893 0.52689 0.56430 0.59273 0.63115 0.63832 0.64302 0.69390 0.70926 0.71515 0.76612 0.80670 0.82848 0.85755 0.86385 0.87305 0.88808 0.90032 0.92765 0.92920 0.94012 0.96957 0.98212 1.00230 1.03110 1.03968 1.04797 1.06258 1.09606 1.09998 1.11406 1.13258 1.14194 1.17691 1.18201 1.20236 1.23741 1.27988 1.31290 1.36635 1.63981 1.74249 5.90185 5.90848 5.92642 8.66358 22.36731 22.45148 22.53126 22.55143 22.58244 22.60985 22.64239 22.65697 22.83229 41.48849 41.52346 217.53706 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 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H -0.091286 -0.280243 -0.433115 -0.097987 -0.245722 -0.594384 -0.348370 -0.447025 -0.301845 -0.684645 0.041381 -0.084565 0.249856 0.222066 0.194970 0.285417 0.301406 0.211968 0.215647 0.231468 0.227701 0.221041 0.219858 0.211097 0.225197 0.210048 0.340067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.091286 -0.280243 -0.093048 0.151868 0.171314 -0.007561 0.079245 0.012144 0.139054 -0.038304 0.041381 -0.084565 0.00000 1.00776911e+00 -1.53888889e-02 -1.95148403e-01 1.60211138e+02 9.62995298e+00 9.60783886e+01 1.15582923e+01 -1.66970702e+00 9.16350205e+01 -37.3575 -8.3023 -1.7400 -0.0013 -0.0008 0.0009 5.2482 18.6541 38.9422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.3079 18.3480 38.7031 44.5639 83.9486 96.8042 100.7707 160.1378 167.7547 207.2851 231.8793 248.8693 264.5590 300.1642 338.4889 384.0587 412.7172 424.0091 470.9615 511.1276 545.4514 665.9599 733.0612 788.7106 833.6644 856.8709 883.4752 893.2613 915.4590 979.1366 997.6022 1020.4800 1048.6387 1050.2367 1093.7989 1094.8005 1101.6562 1164.4772 1176.5962 1196.9731 1203.9383 1224.7173 1227.1054 1274.8175 1282.1047 1283.4094 1313.6482 1337.8190 1341.0067 1367.7707 1392.3070 1397.4508 1424.9826 1452.4492 1462.0822 1473.0452 1477.4366 1479.9256 1484.4622 2285.9474 2916.0574 2940.9766 2956.8623 2964.8908 2974.9191 2996.5729 3002.6529 3009.0791 3036.5197 3046.7023 3074.8357 3076.1543 3078.2592 3167.5737 3498.2802 2.0407 6.4253 3.5553 4.6783 2.9535 3.4961 4.2335 3.6179 3.9297 4.4768 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