Gaussian 09 GINC-KIMIK2070 CBGUSER 000078759 EM64L-G09RevD.01 12-Jun-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 250.53136099999983 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,16,7,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,16.4/rA:30ClP4OOOO1C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23209.inp" -scrdir="/scratch/" chk=000078759.chk nprocshared=4 mem=3GB #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 000078759 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 4 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 3 4 5 6 7 8 9 10 11 12 17 18 13 19 20 14 21 15 22 23 24 25 26 27 28 16 29 16 30 1.7208 1.6155 1.6207 1.6219 1.5029 1.3686 1.417 1.4173 1.391 1.3912 1.5138 1.094 1.0946 1.5138 1.0937 1.0943 1.395 1.0838 1.3949 1.0863 1.0935 1.0951 1.095 1.0951 1.0936 1.095 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 3 3 10 4 4 4 12 12 17 5 5 5 13 13 19 7 7 14 7 7 15 8 8 8 23 23 24 9 9 9 26 26 27 10 10 16 11 11 16 1 1 14 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 8 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 16 30 30 14 15 15 104.1335 103.4318 115.0083 104.0364 115.2815 113.5545 125.01 118.4196 120.041 119.7379 119.7126 120.5494 109.0118 109.785 109.0849 110.15 110.1176 108.6759 109.0101 109.8908 109.4034 109.9707 109.856 108.6981 119.7252 122.9281 117.3463 119.7234 120.5052 119.7713 110.9483 110.5728 110.6206 108.8407 108.8494 106.8965 110.6302 110.9393 110.5859 108.8397 106.9047 108.8284 119.9967 119.2219 120.7814 120.0002 119.1949 120.8049 119.9863 120.0085 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 3 3 11 11 3 3 10 10 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 21 21 7 7 22 22 10 10 29 29 11 11 30 30 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 8 8 8 9 9 9 10 11 12 17 18 13 19 20 14 21 14 21 15 22 15 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 14 -67.1084 -175.6068 60.0068 -173.0504 -64.9994 60.0044 54.676 -53.8952 -179.9961 -0.0047 -179.8986 179.9981 59.2571 -59.7262 179.9999 59.4152 -59.8523 -179.8914 0.3375 0.0016 -179.7695 179.9035 -0.0837 0.0104 -179.9768 179.699 -59.4347 58.7895 -59.7841 61.0822 179.3065 60.0613 -179.0724 -60.8481 58.8927 179.7903 -59.356 179.4284 -59.6741 61.1796 -60.9755 59.9221 -179.2243 -0.0124 -179.9483 179.7712 -0.1646 -0.0117 179.9971 179.9756 -0.0155 -179.9919 0.0112 -0.0571 179.946 -179.996 0.0009 -0.0049 179.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7672 LenP2D= 24044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00454 0.00572 0.00595 0.00651 0.01566 0.01726 0.02137 0.02157 0.02157 0.02166 0.02187 0.02207 0.02225 0.02258 0.02458 0.02666 0.05331 0.05634 0.05677 0.05685 0.05717 0.05720 0.05840 0.05844 0.10988 0.11284 0.12310 0.13368 0.13494 0.13516 0.14136 0.15107 0.15971 0.15988 0.15999 0.16001 0.16002 0.16009 0.16024 0.16057 0.16222 0.16398 0.20497 0.21471 0.21858 0.21999 0.22173 0.22357 0.23616 0.24597 0.24990 0.25306 0.27092 0.29205 0.30986 0.31445 0.34174 0.34233 0.34239 0.34249 0.34310 0.34342 0.34379 0.34410 0.34415 0.34707 0.35163 0.35190 0.35321 0.36057 0.36143 0.42433 0.42834 0.43262 0.43571 0.46095 0.46581 0.46736 0.47303 0.47727 0.49076 0.54036 0.71422 RFO step: Lambda=-3.80769989D-08. 1 2 0.00125953 0.00000089 0.00000040 0.00000001 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 A48 A49 A50 A51 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 3.44762 3.29536 3.26909 3.22369 2.99304 2.68840 2.83793 2.84106 2.67227 2.66627 2.88105 2.09038 2.08842 2.88020 2.09035 2.08632 2.66983 2.06842 2.66789 2.06636 2.08979 2.08468 2.08414 2.08401 2.08997 2.08410 2.66115 2.06666 2.66274 2.06659 1.73423 1.72844 2.07429 1.87224 2.02320 1.99167 2.14242 2.06467 2.10077 2.13119 2.03073 2.11982 1.84864 1.89436 1.89964 1.95433 1.96191 1.90261 1.84385 1.89780 1.88482 1.96074 1.96230 1.91077 2.07708 2.10301 2.10309 2.08495 2.08589 2.11235 1.91402 1.93530 1.93177 1.89242 1.89433 1.89506 1.93000 1.91372 1.93613 1.89331 1.89415 1.89563 2.08178 2.09806 2.10331 2.07566 2.10332 2.10418 2.07937 2.07682 2.12700 -1.37747 2.99766 0.83263 2.66759 -1.82514 0.42313 0.86626 -0.92836 3.08860 -0.76242 2.43616 -2.92233 1.25944 -0.80914 3.01904 0.91092 -1.16097 -3.08836 0.05432 -0.00663 3.13604 3.08103 -0.05925 -0.00397 3.13893 -3.13274 -1.04337 1.06092 -1.07082 1.01856 3.12285 1.07800 -3.11582 -1.01153 1.03218 3.11914 -1.07035 3.09877 -1.09745 0.99625 -1.01959 1.06737 -3.12212 0.01007 -3.14018 -3.13260 0.00032 0.01089 -3.13770 -3.13204 0.00256 3.13707 -0.00313 0.00417 -3.13604 3.13552 -0.00747 0.00092 3.14112 0.00007 -0.00005 0.00001 0.00003 -0.00003 0.00005 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00005 -0.00009 -0.00002 0.00010 -0.00007 -0.00017 -0.00015 0.00004 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00002 0.00006 -0.00005 -0.00004 -0.00006 0.00008 -0.00001 0.00003 0.00005 0.00000 0.00000 0.00000 0.00003 0.00005 0.00005 -0.00005 -0.00004 -0.00003 0.00005 0.00007 0.00005 -0.00008 -0.00006 -0.00003 0.00002 -0.00007 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00007 0.00000 -0.00006 0.00003 0.00003 -0.00007 -0.00004 0.00011 0.00009 0.00012 0.00000 -0.00059 -0.00053 -0.00050 -0.00068 -0.00071 -0.00066 0.00013 0.00007 0.00028 0.00030 0.00028 -0.00024 -0.00022 -0.00026 -0.00009 -0.00035 -0.00003 -0.00029 0.00008 0.00005 0.00003 0.00000 0.00014 0.00012 0.00010 0.00019 0.00017 0.00015 0.00008 0.00006 0.00004 -0.00009 -0.00010 -0.00009 0.00000 -0.00002 -0.00001 -0.00015 -0.00016 -0.00016 0.00001 0.00000 0.00026 0.00026 0.00001 0.00004 0.00004 0.00007 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00003 -0.00007 0.00007 -0.00003 0.00002 0.00002 -0.00009 0.00012 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00014 -0.00004 0.00004 -0.00003 -0.00007 -0.00002 -0.00007 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00006 -0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00004 0.00007 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00008 -0.00007 -0.00003 -0.00093 -0.00094 -0.00104 -0.00029 -0.00041 -0.00028 -0.00090 -0.00076 0.00079 0.00080 0.00083 0.00026 0.00029 0.00025 0.00017 0.00022 0.00002 0.00007 -0.00004 -0.00012 0.00010 0.00001 0.00010 0.00009 0.00011 0.00010 0.00008 0.00010 0.00002 0.00000 0.00002 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00010 -0.00003 -0.00015 -0.00008 -0.00014 -0.00006 -0.00005 0.00003 0.00009 0.00006 0.00002 -0.00001 0.00003 0.00006 -0.00005 -0.00002 0.00031 -0.00008 -0.00007 0.00000 0.00001 0.00005 -0.00022 -0.00015 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00015 0.00001 -0.00001 -0.00007 -0.00013 0.00006 -0.00008 0.00001 0.00006 0.00000 -0.00003 0.00003 0.00010 0.00003 0.00010 -0.00008 -0.00005 -0.00007 0.00005 0.00008 0.00008 -0.00011 -0.00008 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 -0.00009 0.00001 0.00008 -0.00009 -0.00004 0.00012 0.00002 0.00005 -0.00003 -0.00152 -0.00147 -0.00155 -0.00097 -0.00112 -0.00093 -0.00077 -0.00069 0.00107 0.00110 0.00111 0.00001 0.00006 -0.00001 0.00008 -0.00013 -0.00001 -0.00022 0.00004 -0.00007 0.00012 0.00001 0.00024 0.00021 0.00021 0.00029 0.00026 0.00026 0.00009 0.00006 0.00006 -0.00005 -0.00005 -0.00005 0.00003 0.00002 0.00002 -0.00014 -0.00015 -0.00014 -0.00010 -0.00002 0.00011 0.00019 -0.00013 -0.00002 -0.00001 0.00010 0.00009 0.00009 0.00001 0.00002 0.00003 0.00002 -0.00008 -0.00009 3.44793 3.29527 3.26902 3.22369 2.99305 2.68845 2.83771 2.84091 2.67228 2.66626 2.88109 2.09039 2.08842 2.88020 2.09036 2.08632 2.66983 2.06842 2.66793 2.06636 2.08978 2.08468 2.08414 2.08401 2.08997 2.08410 2.66113 2.06664 2.66269 2.06657 1.73438 1.72846 2.07428 1.87217 2.02307 1.99173 2.14234 2.06469 2.10083 2.13119 2.03069 2.11986 1.84874 1.89438 1.89974 1.95425 1.96185 1.90254 1.84391 1.89788 1.88491 1.96064 1.96222 1.91076 2.07705 2.10301 2.10312 2.08496 2.08590 2.11232 1.91397 1.93529 1.93180 1.89242 1.89436 1.89504 1.93000 1.91369 1.93614 1.89332 1.89415 1.89565 2.08173 2.09810 2.10333 2.07557 2.10334 2.10426 2.07928 2.07678 2.12712 -1.37745 2.99771 0.83260 2.66607 -1.82660 0.42158 0.86529 -0.92948 3.08766 -0.76319 2.43547 -2.92127 1.26053 -0.80802 3.01905 0.91098 -1.16098 -3.08828 0.05418 -0.00664 3.13582 3.08107 -0.05932 -0.00385 3.13894 -3.13250 -1.04316 1.06114 -1.07053 1.01881 3.12310 1.07809 -3.11576 -1.01147 1.03213 3.11909 -1.07040 3.09879 -1.09743 0.99627 -1.01974 1.06722 -3.12226 0.00998 -3.14021 -3.13249 0.00051 0.01076 -3.13772 -3.13205 0.00266 3.13715 -0.00304 0.00418 -3.13602 3.13554 -0.00744 0.00084 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.005155 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.588692e-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 2 2 2 3 4 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 3 4 5 6 7 8 9 10 11 12 17 18 13 19 20 14 21 15 22 23 24 25 26 27 28 16 29 16 30 1.8244 1.7438 1.7299 1.7059 1.5838 1.4226 1.5018 1.5034 1.4141 1.4109 1.5246 1.1062 1.1051 1.5241 1.1062 1.104 1.4128 1.0946 1.4118 1.0935 1.1059 1.1032 1.1029 1.1028 1.106 1.1029 1.4082 1.0936 1.4091 1.0936 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 5 2 2 2 3 3 10 4 4 4 12 12 17 5 5 5 13 13 19 7 7 14 7 7 15 8 8 8 23 23 24 9 9 9 26 26 27 10 10 16 11 11 16 1 1 14 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 8 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 16 30 30 14 15 15 99.3641 99.0326 118.8481 107.2715 115.9208 114.1144 122.7516 118.297 120.365 122.1083 116.3521 121.4568 105.9196 108.5386 108.8416 111.9748 112.4091 109.0114 105.6451 108.7356 107.9925 112.3421 112.4313 109.4792 119.0078 120.4938 120.4984 119.4589 119.5125 121.0286 109.6651 110.8846 110.6822 108.4276 108.5371 108.5788 110.581 109.648 110.9323 108.4786 108.5267 108.6118 119.2774 120.2098 120.5109 118.9265 120.5116 120.5606 119.139 118.9928 121.8682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 3 3 11 11 3 3 10 10 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 21 21 7 7 22 22 10 10 29 29 11 11 30 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.53136099999983 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,16,7,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,16.4/rA:30ClP4OOOO1C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925980 0.000000 5.871438 1.615474 0.000000 6.977230 1.620654 2.552426 0.000000 8.335703 1.621885 2.541164 2.555790 0.000000 7.070904 1.502919 2.630842 2.639262 2.614858 0.000000 4.502836 2.649481 1.368602 3.189948 3.871100 3.286736 0.000000 8.154835 2.611562 3.888003 1.416989 3.098212 3.214310 4.574327 0.000000 8.719716 2.634538 3.011804 3.021046 1.417299 3.921818 4.302699 3.578976 0.000000 3.999825 2.987620 2.386712 3.174015 4.516852 3.200218 1.390955 4.382825 5.148298 0.000000 3.999908 3.913849 2.386606 4.442279 4.891229 4.585979 1.391187 5.853496 5.079587 2.416047 0.000000 8.390719 3.917929 4.904600 2.386847 4.430886 4.595124 5.355799 1.513811 4.582342 5.027328 6.522085 0.000000 10.161904 3.930625 4.384225 4.397786 2.387061 4.987621 5.713632 4.661419 1.513801 6.603626 6.401305 5.646793 0.000000 2.702950 4.381921 3.658562 4.426425 5.905492 4.469118 2.409364 5.560476 6.474116 1.395003 2.789799 5.982410 7.941975 0.000000 2.703247 5.058888 3.658381 5.408398 6.196396 5.546365 2.409413 6.780167 6.419437 2.789802 1.394853 7.283521 7.774396 2.415998 0.000000 1.720791 5.247223 4.150647 5.401858 6.623440 5.498421 2.782045 6.655675 7.018858 2.416036 2.415946 7.048064 8.455137 1.394842 1.394839 0.000000 9.026521 2.852664 4.202896 2.062559 2.720529 3.546993 5.135118 1.094002 3.066421 5.175189 6.363958 2.151616 3.876178 6.437801 7.426970 7.458686 0.000000 8.241148 2.845715 4.272754 2.054305 3.528325 2.893403 4.864604 1.094562 4.325735 4.449764 6.224660 2.151628 5.339838 5.576705 7.074141 6.798511 1.778142 0.000000 8.744838 2.885564 3.386035 2.640309 2.063865 4.249135 4.521989 3.011544 1.093652 5.196582 5.358645 3.743917 2.149082 6.476915 6.607444 7.090505 2.505668 3.938503 0.000000 8.148974 2.881592 2.627100 3.388714 2.058347 4.243279 3.821763 4.264476 1.094321 4.885810 4.343774 5.174250 2.148133 6.124379 5.701168 6.467021 3.953790 5.026664 1.777909 0.000000 4.826513 2.628120 2.673533 2.648230 4.245931 2.583220 2.179054 3.635076 5.047027 1.083790 3.415215 4.337577 6.472760 2.123597 3.872750 3.379503 4.501785 3.522239 5.016839 5.018441 0.000000 4.855029 4.248583 2.633116 4.902535 4.890115 5.068435 2.156322 6.310552 4.876593 3.402000 1.086303 7.030112 6.052593 3.876095 2.151839 3.398824 6.663035 6.781083 5.274071 3.981757 4.321857 0.000000 9.375432 4.755833 5.890291 3.342693 5.108393 5.272344 6.396977 2.161256 5.281592 6.018621 7.594249 1.093501 6.153097 6.954719 8.355441 8.072228 2.499570 2.501125 4.429759 5.998638 5.245286 8.096991 0.000000 8.502462 4.198448 4.943097 2.649460 4.515643 5.160644 5.423400 2.157751 4.325159 5.303525 6.441771 1.095085 5.363515 6.245138 7.236529 7.149802 2.503082 3.064424 3.342764 4.824859 4.804809 6.835425 1.779993 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97425 1.01006 1.08699 0.92297 1.78445 1.80212 1.80250 0.22817 0.22706 0.22748 0.69787 0.91912 0.91884 0.54956 0.92572 0.95964 0.74217 1.22742 0.95279 1.02690 1.03925 0.10721 1.83039 1.83045 1.83443 0.16500 0.16524 0.16392 0.57509 0.57177 0.61659 0.32726 0.28229 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0.49650 0.92750 0.90121 0.80385 0.05703 0.03066 0.20765 1.17434 0.81401 0.75216 0.61120 0.80541 0.93823 0.86680 -0.04880 0.05136 0.21611 0.52189 0.25819 0.51861 0.23828 0.52237 0.26153 0.51911 0.24406 0.51582 0.18966 0.51440 0.22495 0.51115 0.27152 0.51225 0.26120 0.51158 0.25370 0.51125 0.25028 0.51147 0.27489 0.51214 0.25967 0.51520 0.22889 0.51517 0.22700 2.8408 0.3377 -4.1721 5.0588 -104.8333 -96.6591 -119.5071 4.4969 -8.7484 4.1682 2.1665 10.3407 -12.5073 4.4969 -8.7484 4.1682 129.4694 -8.4863 -25.1699 23.9464 -10.6870 -23.5135 7.0587 -10.5887 -5.9350 -5.1503 -6100.4965 -1284.6364 -592.2468 112.0297 -79.9543 91.1480 20.8602 -65.9556 -5.2619 -1110.6825 -1109.3973 -309.7150 50.3786 -14.1442 14.2498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.53136099999983 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,16,7,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,16.4/rA:30ClP4OOOO1C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.193830 0.000000 6.031518 1.743827 0.000000 7.385005 1.729927 2.648634 0.000000 8.589542 1.705903 2.623947 2.766787 0.000000 7.293033 1.583849 2.866138 2.810097 2.761605 0.000000 4.611666 2.783720 1.422640 3.372235 3.999418 3.444601 0.000000 8.123728 2.776874 4.023214 1.501768 3.765442 3.188377 4.566816 0.000000 9.003707 2.786276 3.043120 3.274333 1.503423 4.148313 4.439185 4.450169 0.000000 4.112240 3.280969 2.482374 4.031878 4.702064 3.261262 1.414104 4.902622 5.470055 0.000000 4.107885 3.940417 2.407615 4.128690 4.980399 4.803065 1.410931 5.368594 5.049733 2.464313 0.000000 8.280356 4.041868 4.918222 2.415712 5.003262 4.609045 5.249441 1.524585 5.366805 5.684125 5.720728 0.000000 10.450378 4.039701 4.465510 4.589400 2.412293 5.156089 5.877667 5.544054 1.524134 6.835207 6.508822 6.495219 0.000000 2.795270 4.654083 3.755742 5.183730 6.101859 4.552235 2.435850 5.936879 6.791953 1.412811 2.835711 6.498735 8.186000 0.000000 2.793909 5.143464 3.708678 5.266581 6.319832 5.760586 2.437854 6.335419 6.459266 2.843303 1.411787 6.541438 7.915341 2.462477 0.000000 1.824403 5.409100 4.207490 5.690241 6.770124 5.635016 2.787264 6.561663 7.190845 2.434143 2.429607 6.874710 8.636468 1.408220 1.409061 0.000000 9.147593 3.096618 4.580499 2.129622 3.628996 3.442484 5.352212 1.106180 4.328924 5.714856 6.224099 2.193203 5.161454 6.848533 7.286000 7.538229 0.000000 7.742842 2.896685 4.174000 2.132754 4.160610 2.758436 4.503503 1.105143 5.104831 4.510861 5.450954 2.197797 6.213589 5.467304 6.273531 6.258947 1.800401 0.000000 9.016771 2.962710 3.291464 2.812871 2.133593 4.437036 4.573505 3.926009 1.106164 5.677121 5.032910 4.599962 2.197353 6.937173 6.423844 7.234031 3.834280 4.756133 0.000000 8.411849 3.060092 2.665037 3.697944 2.122402 4.458467 3.969989 5.061150 1.104034 5.115264 4.411403 5.904222 2.196822 6.358548 5.807150 6.627014 5.135543 5.639738 1.804708 0.000000 4.977819 2.998713 2.738859 4.014919 4.412954 2.498657 2.183717 4.705558 5.439229 1.094560 3.453982 5.709198 6.690471 2.182600 3.937816 3.431432 5.393254 4.165676 5.741821 5.240218 0.000000 4.980127 4.154322 2.602055 4.166626 4.905454 5.295662 2.169430 5.513974 4.649458 3.446638 1.093471 5.757470 6.072723 3.928969 2.186394 3.430674 6.292700 5.805719 4.540875 3.936557 4.345170 0.000000 8.996837 4.903008 5.923158 3.392297 5.841182 5.226499 6.215917 2.163806 6.295013 6.500700 6.732463 1.105872 7.316813 7.250773 7.470127 7.689435 2.540013 2.548505 5.539010 6.911357 6.432900 6.825576 0.000000 8.826815 4.367478 5.127139 2.660335 5.026924 5.217602 5.609189 2.177258 5.089381 6.271320 5.929523 1.103163 6.135136 7.135347 6.847299 7.379589 2.538207 3.111776 4.169142 5.653306 6.381453 5.759329 1.791980 0.000000 7.373630 4.232715 4.775283 2.665723 5.425375 4.798503 4.816415 2.174489 5.765492 5.208620 5.123011 1.102877 7.043367 5.834393 5.770234 6.079375 3.106952 2.538492 5.030485 6.118593 5.393539 5.232627 1.792981 1.791250 0.000000 10.584931 4.315757 4.665382 5.213631 2.645383 5.222914 6.053838 6.190288 2.172765 6.898035 6.776004 7.281385 1.102811 8.253019 8.149465 8.782313 5.822630 6.718096 3.108532 2.539099 6.670820 6.431577 8.098499 7.032542 7.791150 0.000000 10.938799 4.912131 5.101370 5.267621 3.390052 6.151024 6.464628 6.273084 2.163261 7.550239 6.894714 7.045741 1.105963 8.847116 8.294502 9.152580 5.922437 7.038641 2.554646 2.543715 7.524906 6.302027 7.893792 6.539236 7.564808 1.792343 0.000000 11.074555 4.261465 5.054388 4.642864 2.669255 5.222429 6.470065 5.322363 2.177230 7.331757 7.196598 6.287223 1.102857 8.712935 8.600290 9.252179 4.738372 6.016059 2.536054 3.110839 7.081974 6.815896 6.983028 5.920435 6.983456 1.790362 1.793879 0.000000 2.925249 5.329828 4.653790 5.919139 6.813768 4.920387 3.431703 6.489767 7.647223 2.178746 3.929301 7.090773 8.996297 1.093628 3.450317 2.177820 7.380110 5.861040 7.829696 7.272658 2.518595 5.022592 7.730424 7.833835 6.434494 9.005280 9.723022 9.468719 0.000000 2.923495 6.071468 4.586384 6.044698 7.155570 6.797532 3.433983 7.121521 7.119547 3.936852 2.181013 7.156309 8.557672 3.450500 1.093591 2.179077 8.083670 7.143646 7.012533 6.406695 5.031376 2.530670 8.087233 7.362400 6.327722 8.837502 8.820741 9.284483 4.349012 0.000000 0.6896926 0.1871988 0.1702098 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= 194 194 195 195 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7614 LenP2D= 23535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 194 194 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1490.04505704683 -1489.93819418345 0.106862863373 -1490.33100612078 -0.392811937321 -1489.25588924465 1.075116876128 -1490.50819276671 -1.252303522059 -1490.57820452929 -0.070011762584 -1490.57955025242 -0.001345723131 -1490.57974677571 -0.000196523290 -1490.57979362518 -0.000046849472 -1490.57979621011 -0.000002584922 -1490.57989867312 -0.000102463015 -1490.57989841198 0.000000261140 -1490.57989892258 -0.000000510600 -1490.57989913141 -0.000000208824 -1490.57989915292 -0.000000021512 -1490.57989915380 -0.000000000880 -1490.57989915386 -0.000000000064 -1490.57989915389 -0.000000000025 -1490.57989915 18 1.486684642030e+03 -6.299844201815e+03 1.930408473451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11767558e+00 1.32880390e-01 -1.64144697e+00 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 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044783080 0.011680920 -0.003996617 0.010319329 -0.004312030 0.012023084 -0.005795683 -0.044382200 -0.029286065 -0.025089064 0.013798506 -0.046057401 0.027279068 -0.017070523 0.024033409 -0.008285594 0.023266380 0.076218666 -0.016157000 0.007376995 0.000050956 0.022150280 0.029402456 0.001540038 0.012919000 -0.018263005 -0.030571263 -0.008629651 0.014618406 0.003494695 0.003819605 -0.012361416 -0.004082733 -0.005335529 -0.001274437 -0.005159532 0.003634814 -0.000351314 0.007251561 -0.001057340 0.008381189 0.002960471 -0.004883851 -0.007834258 -0.004044756 0.027154670 -0.006891510 0.002582884 0.009160617 -0.003909163 0.001473010 0.001445451 0.003215457 0.008464695 -0.000527857 0.006924862 -0.007688191 -0.006587764 -0.003743764 -0.004559394 0.005730873 0.002020881 0.002891024 0.003229261 -0.004267584 -0.000918718 0.005119820 0.004250406 0.001372929 0.002044751 -0.002377873 -0.005570583 -0.004601796 0.003721583 0.001314200 -0.001354739 -0.005110236 0.002494417 0.000995251 -0.002024501 -0.006456202 0.005047366 0.003872766 0.000784041 -0.002805920 0.004072326 0.001243207 -0.004155285 -0.002429319 -0.001801834 0.076218666 0.015525795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1490.62416144200 -1490.62418565130 -0.000024209297 -1490.62418541292 0.000000238380 -1490.62418573814 -0.000000325225 -1490.62418577942 -0.000000041280 -1490.62418578894 -0.000000009523 -1490.62418578941 -0.000000000468 -1490.62418578948 -0.000000000070 -1490.62418578945 0.000000000035 -1490.62418579 9 1.484909378850e+03 -6.194681597437e+03 1.879451721590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704869 -76.531457 -18.816695 -18.805993 -18.805451 -18.763581 -9.986228 -9.972004 -9.968318 -9.967624 -9.930479 -9.929350 -9.927189 -9.924350 -9.902357 -9.901065 -9.183884 -7.009672 -6.995885 -6.995585 -6.500093 -4.716724 -4.716207 -4.715860 -1.001407 -0.955843 -0.941743 -0.896040 -0.814588 -0.765289 -0.710747 -0.700914 -0.698708 -0.674116 -0.603233 -0.578570 -0.575179 -0.562170 -0.531675 -0.495057 -0.481016 -0.453143 -0.440399 -0.436324 -0.430222 -0.414580 -0.406455 -0.398180 -0.388512 -0.375276 -0.371770 -0.359787 -0.356114 -0.351677 -0.341988 -0.338257 -0.336841 -0.333518 -0.321782 -0.310597 -0.300623 -0.278850 -0.271908 -0.271090 -0.263236 -0.256057 -0.253602 -0.246806 -0.215968 -0.076330 -0.058025 -0.045938 -0.016976 -0.001497 0.014821 0.040516 0.070785 0.079198 0.081730 0.091870 0.097481 0.103818 0.113120 0.120171 0.137070 0.140978 0.145664 0.157195 0.157803 0.160780 0.161808 0.169306 0.178092 0.182142 0.184843 0.186670 0.201831 0.212509 0.221932 0.244829 0.254087 0.261955 0.264343 0.268336 0.271406 0.279694 0.281277 0.292373 0.299502 0.311931 0.319127 0.324025 0.337606 0.343510 0.349504 0.353127 0.375912 0.382238 0.390190 0.391062 0.395963 0.406487 0.411884 0.426594 0.440725 0.451439 0.455539 0.469180 0.503260 0.508418 0.542336 0.565455 0.600361 0.602504 0.620085 0.630592 0.641873 0.654946 0.679443 0.687333 0.706159 0.721038 0.751888 0.774537 0.784719 0.796392 0.811386 0.838783 0.854333 0.863419 0.877386 0.889013 0.895733 0.921866 0.933359 0.947356 0.958341 0.966713 0.993000 1.023652 1.045292 1.049466 1.062223 1.065200 1.070805 1.071602 1.085097 1.096233 1.130412 1.134945 1.167859 1.233903 1.250511 1.252192 1.321236 1.426132 1.497272 1.578445 1.625703 1.782581 4.632322 4.666523 4.743315 5.872943 5.903862 5.907380 6.222247 8.794795 22.241135 22.465575 22.479615 22.488496 22.553853 22.599894 22.606733 22.611206 22.664688 22.752266 41.431383 41.472673 41.487009 41.557697 166.581783 217.695395 137.016906 106.133451 29.116368 29.117346 29.117718 29.118592 15.957794 15.956791 15.960588 15.960186 15.955238 15.955124 15.954791 15.954550 15.956627 15.956535 21.398075 20.479046 20.497569 20.497556 15.610078 14.675713 14.677615 14.674758 2.481947 2.649891 2.665316 2.847585 1.893952 2.356907 1.648028 1.621326 1.562513 2.140378 2.033403 1.496536 1.535113 1.723137 1.648168 1.686029 1.690699 1.630849 1.479324 1.199367 1.080942 1.425088 1.984964 1.217801 1.595970 1.506353 1.582129 1.406217 1.195794 1.796522 1.456191 1.447938 1.467497 1.367117 1.694985 2.142207 2.066807 2.071529 2.069237 2.388961 2.203348 2.248586 2.304198 1.207846 1.836981 3.286501 1.449761 1.841134 2.667978 2.701914 2.769672 2.362874 2.093059 1.700709 1.715940 1.414955 1.326219 1.229199 1.256121 1.669390 1.573923 1.470126 1.448891 1.128000 1.144541 1.080681 1.177122 1.487807 1.115447 1.201912 1.260557 1.319574 1.076101 1.335944 1.912171 1.195287 1.374250 1.453960 1.378594 1.524417 1.442454 1.371501 1.219102 1.354513 1.498112 1.468453 1.638748 1.453757 1.842399 1.798089 2.127916 1.725625 1.584397 1.614024 2.387942 2.274518 1.629676 2.325458 2.167210 2.393385 1.886090 2.366253 2.381077 1.677410 2.554699 2.390531 2.364123 2.417800 3.243750 2.167783 2.762932 2.516397 2.660952 2.504404 2.378530 3.146569 2.662966 2.690765 2.685859 2.891235 2.782796 2.656223 2.619647 2.875042 2.810748 2.908882 2.849652 2.842705 2.987294 2.815766 2.938911 3.024806 3.037069 2.940758 2.961220 3.090149 2.842665 2.995692 2.695929 2.548176 3.111925 2.732008 2.952844 2.752174 2.796371 2.846058 2.706422 2.813685 2.751559 2.727391 2.743508 2.992017 4.893901 4.987300 5.184734 5.431479 11.475236 11.449447 11.508181 16.519830 16.515760 16.580152 25.457211 34.855148 57.407628 57.404182 57.405530 57.404847 57.407824 57.391987 57.382420 57.383118 57.395211 57.382677 105.850984 105.848094 105.846538 105.841811 431.449826 561.907127 1.484909378850D+03 PT3584.200S 2017-06-12T13:35:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl P O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.004668 1.392334 -0.553312 -0.512496 -0.492570 -0.570300 0.440463 -0.230287 -0.236338 -0.326951 -0.364457 -0.666491 -0.669738 -0.200825 -0.167314 -0.180826 0.219921 0.243112 0.216105 0.236833 0.294520 0.260655 0.217331 0.226543 0.234724 0.238467 0.213640 0.228183 0.255910 0.257831 0.00000 -18.76358 -9.98623 -9.97200 -9.96832 -9.96762 -9.93048 -9.92935 -9.92719 -9.92435 -9.90236 -9.90107 -9.18388 -7.00967 -6.99588 -6.99559 -6.50009 -4.71672 -4.71621 -4.71586 -1.00141 -0.95584 -0.94174 -0.89604 -0.81459 -0.76529 -0.71075 -0.70091 -0.69871 -0.67412 -0.60323 -0.57857 -0.57518 -0.56217 -0.53168 -0.49506 -0.48102 -0.45314 -0.44040 -0.43632 -0.43022 -0.41458 -0.40645 -0.39818 -0.38851 -0.37528 -0.37177 -0.35979 -0.35611 -0.35168 -0.34199 -0.33826 -0.33684 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97454 1.01051 1.08758 0.92845 1.78287 1.80152 1.80316 0.22886 0.22786 0.22736 0.67027 0.90285 0.92763 0.58589 0.95807 0.97200 0.74229 1.22726 0.95473 1.02596 1.05423 0.22181 1.82810 1.82888 1.83066 0.16587 0.16540 0.16472 0.53609 0.54882 0.57320 0.32731 0.24850 0.16070 1.13236 0.85939 0.93408 0.95602 0.98079 1.16032 1.28170 0.27288 0.46912 0.51158 1.13248 0.85931 0.94133 0.96261 1.26890 1.01242 1.10447 0.49757 0.28156 0.45386 1.13247 0.85931 0.94195 0.96477 1.14491 1.12962 1.11701 0.43700 0.38152 0.39153 1.13274 0.85901 0.96802 1.01568 1.17898 1.14584 0.98413 0.48765 0.46690 0.36227 1.17447 0.81407 0.77440 0.30757 0.73670 0.84624 0.93948 -0.02922 0.15165 -0.09866 1.17447 0.81426 0.75150 0.60826 0.93349 0.68444 0.94492 0.16373 0.03544 0.11486 1.17447 0.81421 0.75210 0.61078 0.93970 0.86838 0.75465 0.10801 0.10982 0.08410 1.17436 0.81412 0.75322 0.54113 0.91200 0.80466 0.90970 0.06111 0.20728 0.14975 1.17437 0.81411 0.75388 0.54035 0.90725 0.81320 0.89973 0.07236 0.23152 0.15087 1.17422 0.81437 0.72755 0.67575 0.93641 0.90562 0.87648 0.22827 0.17863 0.13433 1.17422 0.81436 0.72721 0.67908 0.87719 0.91340 0.92874 0.14093 0.19355 0.20855 1.17439 0.81410 0.75446 0.52416 0.90471 0.80682 0.90185 0.00709 0.21659 0.08025 1.17439 0.81413 0.75513 0.51266 0.90995 0.79840 0.90605 0.03569 0.17090 0.10129 1.17450 0.81403 0.75036 0.64268 0.75295 0.84882 0.93340 -0.02610 0.19417 0.02949 0.51522 0.26411 0.51197 0.24428 0.51379 0.25997 0.51336 0.24589 0.50534 0.19815 0.51038 0.23143 0.50607 0.28051 0.50864 0.26158 0.50791 0.25518 0.50766 0.25304 0.50621 0.28319 0.50841 0.25968 0.51063 0.23059 0.51106 0.23044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl P O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.057284 1.395471 -0.558242 -0.514521 -0.500081 -0.601210 0.383304 -0.225369 -0.216224 -0.327332 -0.357637 -0.651635 -0.657232 -0.184418 -0.178594 -0.114286 0.220669 0.243756 0.226240 0.240744 0.296505 0.258192 0.213421 0.229782 0.236904 0.239297 0.210600 0.231905 0.258775 0.258501 0.00000 1.09361588e+00 5.35353592e-02 -1.42632577e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7797 0.1361 -3.6254 4.5704 -109.5604 -99.6401 -111.5983 0.9358 -9.0143 2.5315 -2.6275 7.2928 -4.6653 0.9358 -9.0143 2.5315 127.0783 -15.6921 -22.0005 46.8287 -19.8509 -25.4273 -19.4064 -18.3773 -12.5230 -8.3820 -6291.0002 -1403.8077 -742.1758 187.1960 -48.7686 213.7277 39.7494 -23.5373 53.3301 -1175.2069 -1115.2296 -364.1961 61.5445 -24.1842 54.3258 0 -1490.6241858 5.368E-9 2.577E-5 -1.9534714,5.4220441,-3.4685726,0.6957151,-6.7018774,1.8820801 C01[X(C10H14Cl1O4P1)] 1.0936159 0.0535354 -1.4263258 @ -0.000064241 0.000016559 -0.000004740 -0.000093998 -0.000019419 0.000017380 0.000084983 0.000008509 0.000008330 0.000043687 0.000055798 0.000003164 0.000046310 -0.000009028 -0.000028810 0.000007094 -0.000006488 -0.000030707 -0.000060709 0.000029101 0.000008169 -0.000040515 -0.000069048 -0.000004614 -0.000025345 0.000012703 0.000046336 0.000021426 0.000001236 -0.000008665 0.000018820 -0.000011304 0.000012787 0.000000394 0.000011950 -0.000000810 -0.000002726 -0.000005696 -0.000000443 -0.000030200 0.000002002 -0.000000614 -0.000032650 0.000014012 -0.000011487 0.000101960 -0.000027479 -0.000000429 0.000005899 0.000006897 -0.000001149 0.000004409 0.000006053 0.000001709 0.000009178 -0.000004122 -0.000002774 0.000003569 -0.000004465 -0.000005287 -0.000005623 -0.000000052 0.000003623 0.000000319 -0.000000635 -0.000001884 0.000002201 -0.000003288 0.000001776 -0.000000275 -0.000002457 -0.000002625 -0.000000341 -0.000000825 -0.000004122 -0.000000605 0.000001249 0.000004365 0.000000591 0.000000606 0.000001738 -0.000000339 0.000001947 0.000004285 0.000000423 -0.000000232 -0.000003991 0.000006304 -0.000004086 -0.000000509 250.53136099999983 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,16,7,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,16.4/rA:30ClP4OOOO1C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000078759 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14ClO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.53136099999983 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,16,7,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,16.4/rA:30ClP4OOOO1C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24079.inp" -scrdir="/scratch/" chk=000078759-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 000078759 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000065 0.093208 0.031085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.278335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.6963320495 204 464 204 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.53136099999983 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,16,7,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,16.4/rA:30ClP4OOOO1C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.193830 0.000000 6.031518 1.743827 0.000000 7.385005 1.729927 2.648635 0.000000 8.589542 1.705903 2.623948 2.766787 0.000000 7.293033 1.583850 2.866138 2.810098 2.761605 0.000000 4.611666 2.783719 1.422640 3.372235 3.999418 3.444601 0.000000 8.123727 2.776874 4.023214 1.501767 3.765441 3.188378 4.566815 0.000000 9.003706 2.786275 3.043120 3.274333 1.503423 4.148313 4.439185 4.450169 0.000000 4.112239 3.280970 2.482375 4.031879 4.702064 3.261262 1.414105 4.902622 5.470055 0.000000 4.107885 3.940417 2.407614 4.128690 4.980399 4.803065 1.410931 5.368594 5.049733 2.464313 0.000000 8.280356 4.041868 4.918222 2.415712 5.003261 4.609045 5.249441 1.524584 5.366805 5.684125 5.720728 0.000000 10.450378 4.039700 4.465510 4.589400 2.412293 5.156089 5.877666 5.544054 1.524134 6.835207 6.508822 6.495218 0.000000 2.795270 4.654084 3.755742 5.183731 6.101860 4.552235 2.435850 5.936878 6.791953 1.412811 2.835712 6.498736 8.186000 0.000000 2.793909 5.143464 3.708678 5.266581 6.319832 5.760585 2.437854 6.335418 6.459266 2.843303 1.411787 6.541438 7.915340 2.462478 0.000000 1.824402 5.409100 4.207490 5.690242 6.770125 5.635016 2.787264 6.561664 7.190845 2.434143 2.429607 6.874711 8.636468 1.408221 1.409061 0.000000 9.147593 3.096617 4.580499 2.129622 3.628996 3.442484 5.352211 1.106180 4.328924 5.714856 6.224099 2.193202 5.161454 6.848533 7.285999 7.538229 0.000000 7.742842 2.896685 4.174001 2.132754 4.160610 2.758436 4.503503 1.105144 5.104831 4.510861 5.450954 2.197797 6.213588 5.467304 6.273530 6.258948 1.800401 0.000000 9.016771 2.962709 3.291465 2.812871 2.133593 4.437036 4.573504 3.926008 1.106164 5.677122 5.032910 4.599962 2.197352 6.937174 6.423844 7.234031 3.834280 4.756133 0.000000 8.411848 3.060092 2.665038 3.697945 2.122402 4.458468 3.969989 5.061150 1.104034 5.115265 4.411403 5.904223 2.196822 6.358548 5.807149 6.627015 5.135544 5.639739 1.804709 0.000000 4.977819 2.998713 2.738859 4.014919 4.412953 2.498656 2.183717 4.705557 5.439229 1.094560 3.453982 5.709197 6.690470 2.182601 3.937816 3.431433 5.393254 4.165676 5.741820 5.240217 0.000000 4.980127 4.154322 2.602055 4.166626 4.905454 5.295662 2.169430 5.513973 4.649458 3.446638 1.093471 5.757469 6.072723 3.928970 2.186394 3.430674 6.292699 5.805719 4.540874 3.936557 4.345170 0.000000 8.996837 4.903008 5.923159 3.392297 5.841182 5.226499 6.215917 2.163807 6.295013 6.500700 6.732463 1.105872 7.316812 7.250774 7.470127 7.689436 2.540013 2.548505 5.539010 6.911358 6.432900 6.825576 0.000000 8.826814 4.367478 5.127138 2.660334 5.026923 5.217602 5.609189 2.177257 5.089381 6.271320 5.929522 1.103163 6.135135 7.135346 6.847299 7.379589 2.538206 3.111775 4.169142 5.653306 6.381452 5.759328 1.791980 0.000000 7.373630 4.232714 4.775283 2.665723 5.425375 4.798503 4.816415 2.174489 5.765492 5.208620 5.123011 1.102877 7.043366 5.834393 5.770234 6.079376 3.106952 2.538492 5.030484 6.118593 5.393539 5.232627 1.792982 1.791249 0.000000 10.584930 4.315756 4.665382 5.213630 2.645382 5.222914 6.053838 6.190288 2.172764 6.898035 6.776004 7.281384 1.102811 8.253018 8.149464 8.782313 5.822630 6.718095 3.108531 2.539099 6.670819 6.431577 8.098499 7.032541 7.791149 0.000000 10.938799 4.912130 5.101370 5.267622 3.390053 6.151024 6.464628 6.273084 2.163261 7.550240 6.894713 7.045741 1.105963 8.847117 8.294501 9.152580 5.922438 7.038641 2.554646 2.543715 7.524905 6.302027 7.893792 6.539236 7.564808 1.792343 0.000000 11.074555 4.261465 5.054388 4.642864 2.669255 5.222429 6.470065 5.322363 2.177229 7.331757 7.196598 6.287223 1.102857 8.712936 8.600290 9.252180 4.738373 6.016060 2.536054 3.110840 7.081974 6.815895 6.983027 5.920435 6.983456 1.790362 1.793879 0.000000 2.925249 5.329829 4.653790 5.919140 6.813769 4.920386 3.431704 6.489767 7.647223 2.178746 3.929301 7.090773 8.996296 1.093628 3.450317 2.177821 7.380110 5.861041 7.829696 7.272658 2.518596 5.022593 7.730425 7.833835 6.434495 9.005280 9.723022 9.468719 0.000000 2.923495 6.071468 4.586384 6.044698 7.155570 6.797532 3.433983 7.121520 7.119548 3.936852 2.181014 7.156309 8.557671 3.450500 1.093592 2.179076 8.083670 7.143646 7.012533 6.406695 5.031376 2.530671 8.087233 7.362400 6.327722 8.837502 8.820741 9.284483 4.349012 0.000000 C10H14ClO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.53136099999983 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,16,7,1,6,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,16.4/rA:30ClP4OOOO1C3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s1s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6896926 0.1871988 0.1702098 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7614 LenP2D= 23535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 194 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1490.10011917322 -1489.83039506296 0.269724110259 -1490.20024219492 -0.369847131952 -1489.44385702305 0.756385171865 -1490.60190677738 -1.158049754331 -1490.61689927501 -0.014992497624 -1490.62368076267 -0.006781487664 -1490.62398085953 -0.000300096859 -1490.62404746086 -0.000066601328 -1490.62405545030 -0.000007989446 -1490.62413551799 -0.000080067683 -1490.62413588854 -0.000000370551 -1490.62413576113 0.000000127411 -1490.62413602589 -0.000000264763 -1490.62413605492 -0.000000029035 -1490.62413605648 -0.000000001560 -1490.62413605676 -0.000000000272 -1490.62413605674 0.000000000015 -1490.62413605678 -0.000000000040 -1490.62413606 19 1.484909683338e+03 -6.194682146806e+03 1.879451995361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 3.21D+02 9.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 7.53D+01 2.12D+00. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 6.12D-01 1.81D-01. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 6.40D-04 4.36D-03. 62 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 1.59D-07 3.72D-05. 9 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 1.77D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 2.89D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.146 -11.326 121.233 -0.186 11.436 134.833 337.573 -28.256 184.866 2.575 39.445 285.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1545.200S 2017-06-12T13:42:17.000+02:00 -100.70486 -76.53145 -18.81669 -18.80599 -18.80548 -18.76355 -9.98621 -9.97200 -9.96833 -9.96762 -9.93048 -9.92935 -9.92719 -9.92435 -9.90236 -9.90106 -9.18387 -7.00966 -6.99587 -6.99557 -6.50009 -4.71672 -4.71620 -4.71585 -1.00141 -0.95584 -0.94175 -0.89603 -0.81459 -0.76529 -0.71075 -0.70091 -0.69871 -0.67412 -0.60324 -0.57857 -0.57518 -0.56217 -0.53168 -0.49506 -0.48102 -0.45314 -0.44040 -0.43633 -0.43022 -0.41458 -0.40645 -0.39818 -0.38851 -0.37528 -0.37177 -0.35979 -0.35612 -0.35168 -0.34199 -0.33826 -0.33684 -0.33352 -0.32178 -0.31059 -0.30062 -0.27885 -0.27191 -0.27109 -0.26323 -0.25606 -0.25359 -0.24681 -0.21596 -0.07633 -0.05802 -0.04593 -0.01697 -0.00149 0.01483 0.04053 0.07079 0.07921 0.08174 0.09186 0.09748 0.10382 0.11312 0.12017 0.13708 0.14098 0.14566 0.15718 0.15780 0.16078 0.16181 0.16930 0.17809 0.18214 0.18484 0.18666 0.20184 0.21251 0.22192 0.24484 0.25406 0.26195 0.26431 0.26833 0.27141 0.27970 0.28128 0.29238 0.29953 0.31193 0.31912 0.32401 0.33761 0.34350 0.34951 0.35315 0.37590 0.38224 0.39018 0.39106 0.39600 0.40651 0.41188 0.42664 0.44071 0.45147 0.45555 0.46918 0.50326 0.50843 0.54233 0.56542 0.60035 0.60247 0.62007 0.63056 0.64186 0.65495 0.67943 0.68735 0.70615 0.72104 0.75187 0.77456 0.78472 0.79636 0.81138 0.83880 0.85434 0.86344 0.87740 0.88900 0.89573 0.92188 0.93335 0.94736 0.95834 0.96672 0.99300 1.02364 1.04530 1.04945 1.06222 1.06520 1.07079 1.07160 1.08510 1.09623 1.13041 1.13494 1.16787 1.23388 1.25050 1.25219 1.32125 1.42612 1.49730 1.57845 1.62570 1.78256 4.63233 4.66649 4.74333 5.87294 5.90386 5.90740 6.22224 8.79481 22.24114 22.46556 22.47962 22.48850 22.55386 22.59990 22.60672 22.61121 22.66470 22.75227 41.43137 41.47269 41.48702 41.55770 166.58179 217.69541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl P O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.057261 1.395590 -0.558368 -0.514505 -0.500001 -0.601364 0.383941 -0.225467 -0.216364 -0.327694 -0.357597 -0.651613 -0.657239 -0.184424 -0.178593 -0.114354 0.220715 0.243761 0.226286 0.240788 0.296429 0.258174 0.213416 0.229779 0.236897 0.239301 0.210601 0.231909 0.258767 0.258490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl P O O O O C C C C C C C C C C -0.057261 1.395590 -0.558368 -0.514505 -0.500001 -0.601364 0.383941 0.239010 0.250710 -0.031265 -0.099423 0.028479 0.024573 0.074343 0.079897 -0.114354 0.00000 1.08670398e+00 3.33809936e-01 -1.39312406e+00 2.16145661e+02 -1.13262666e+01 1.21232770e+02 -1.86314218e-01 1.14356660e+01 1.34832719e+02 -13.5642 -0.0018 0.0013 0.0018 1.8406 5.8690 11.9911 25.1507 26.9828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8914 25.0174 26.4640 37.8919 50.1825 67.4571 76.2212 106.4833 119.2898 149.0253 196.4966 215.4957 234.2670 245.4463 253.9497 278.0355 291.1063 296.0949 354.8386 366.9532 384.0257 414.7929 441.0207 459.0719 501.8712 571.8147 623.3288 628.0462 694.2268 698.2597 708.7047 808.0762 811.7131 815.7247 830.8825 834.3970 865.9660 880.7538 943.8280 960.1335 995.1338 1010.3777 1016.5483 1055.1955 1069.6886 1102.5893 1103.6575 1108.0542 1132.7464 1133.4049 1168.4035 1190.1915 1252.2319 1253.5517 1288.0580 1354.8031 1357.1281 1366.8607 1395.6385 1397.1651 1397.3521 1457.3079 1457.9646 1467.0800 1477.4925 1479.3315 1489.1244 1490.4268 1586.3374 1595.7397 2995.1926 2995.9388 3000.4457 3005.2435 3065.4079 3073.8260 3092.5208 3093.0761 3112.1856 3114.9113 3157.2025 3162.6367 3176.2402 3182.6852 4.4309 2.3265 3.8674 2.5075 4.5910 2.3782 3.6535 6.9269 5.6603 6.6617 5.1076 4.3507 1.2270 1.6502 4.1198 3.4425 6.3781 4.6634 6.7809 7.3336 6.2354 3.0003 7.0822 6.5249 3.3462 8.1432 7.3727 6.3712 5.9554 4.6054 6.1739 1.0917 1.0893 1.2711 2.8625 2.2266 4.0965 4.9332 1.3402 1.3454 4.3165 2.4333 2.5122 8.9400 2.6744 1.3700 2.1905 2.2522 1.4275 1.4050 1.4774 2.3722 1.1499 1.1475 1.2514 1.2623 1.2535 6.8752 1.2459 1.7274 1.9327 1.0402 1.0393 2.3139 1.0533 1.0529 1.0812 1.0858 7.1011 7.0946 1.0378 1.0365 1.0558 1.0578 1.1077 1.1070 1.0979 1.0977 1.1026 1.1029 1.0900 1.0888 1.0968 1.0979 0.0002 0.0009 0.0016 0.0021 0.0068 0.0064 0.0125 0.0463 0.0475 0.0872 0.1162 0.1190 0.0397 0.0586 0.1565 0.1568 0.3185 0.2409 0.5030 0.5818 0.5418 0.3041 0.8116 0.8102 0.4966 1.5688 1.6878 1.4807 1.6911 1.3230 1.8270 0.4200 0.4229 0.4983 1.1643 0.9133 1.8100 2.2547 0.7034 0.7307 2.5185 1.4636 1.5296 5.8648 1.8030 0.9813 1.5720 1.6292 1.0792 1.0634 1.1884 1.9799 1.0624 1.0624 1.2233 1.3651 1.3602 7.5681 1.4298 1.9868 2.2235 1.3015 1.3016 2.9343 1.3547 1.3576 1.4126 1.4211 10.5284 10.6439 5.4855 5.4815 5.6005 5.6287 6.1328 6.1626 6.1866 6.1873 6.2922 6.3048 6.4015 6.4163 6.5196 6.5522 0.9235 0.6710 0.1887 1.5289 1.2204 2.1434 3.1323 1.5461 1.7376 0.9126 1.0565 6.0042 0.9049 3.0405 5.1385 18.7362 7.3253 10.5414 3.0930 42.5615 10.1955 0.0634 15.2623 12.2061 48.9762 13.1471 8.2061 20.1900 121.1667 46.8374 168.9040 5.3918 3.0511 7.0699 88.9457 152.0623 164.2345 271.9656 1.9732 1.5213 69.1609 161.7107 82.9236 89.6107 52.0163 13.8163 11.5178 19.5494 2.8284 4.7024 85.3286 146.6635 0.0492 1.2244 0.5490 4.2826 5.8201 1.8794 25.0656 20.5905 10.6213 13.9952 12.1421 228.0227 7.5769 3.0930 18.8514 1.1591 8.1265 4.8340 15.9099 18.6062 36.5533 21.2605 8.7729 7.7133 23.5472 27.0550 33.0428 37.3459 1.3976 2.3909 1.6156 1.8744 17 15 8 8 8 8 6 6 6 6 6 6 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