Gaussian 09 GINC-KIMIK2029 CBGUSER 000184915 EM64L-G09RevD.01 11-Oct-2017 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 313.95049999999986 0 1 AuxInfo=1/0/N:18,8,9,13,14,11,6,12,7,16,10,17,15,3,1,4,2,5/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s5;s8s12;s9s12;s2s10;s3s11;s4s15s16;s5;s8;s9;s11;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29684.inp" -scrdir="/scratch/" chk=000184915.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184915 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 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 18 18 18 10 15 16 17 12 18 7 8 9 10 11 13 19 14 20 15 16 21 13 14 22 23 17 17 24 25 26 1.7095 1.7046 1.7122 1.7028 1.3739 1.4489 1.4735 1.4023 1.4103 1.4079 1.4045 1.397 1.0918 1.3874 1.0913 1.4006 1.3959 1.093 1.401 1.4126 1.0848 1.0881 1.4011 1.4016 1.0937 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 6 6 10 6 6 13 6 6 14 1 1 7 7 7 16 5 5 13 8 8 12 9 9 12 2 2 10 3 3 11 4 4 15 5 5 5 24 24 25 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 9 10 11 11 13 19 19 14 20 20 7 15 15 16 21 21 13 14 14 12 22 22 12 23 23 10 17 17 11 17 17 15 16 16 24 25 26 25 26 26 118.026 120.4381 119.7338 119.828 120.9628 120.2314 118.8056 120.6796 119.9523 119.3672 120.4909 119.6896 119.8174 120.0244 119.0218 120.9527 120.0808 119.812 120.1056 125.6554 112.5927 121.7518 118.532 119.8575 121.6102 118.7167 121.8416 119.4415 120.1458 119.9387 119.9154 119.5058 119.4096 121.0846 120.2814 120.5577 119.1609 110.3364 110.3375 101.6854 112.066 110.9718 110.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 19 19 6 6 20 20 1 1 7 7 7 7 21 21 5 5 14 14 5 5 13 13 2 2 10 10 3 3 11 11 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 12 12 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 13 14 24 25 26 10 11 10 11 13 19 13 19 14 20 14 20 1 15 1 15 16 21 16 21 12 22 12 22 12 23 12 23 2 17 2 17 3 17 3 17 8 22 8 22 9 23 9 23 4 16 4 16 4 15 4 15 0.7309 -179.3987 61.8935 -62.4852 179.6966 -57.6657 122.5346 122.4058 -57.3938 -179.6379 0.0076 0.2905 179.936 179.9024 -0.6179 -0.0264 179.4532 -0.1666 -179.7766 179.6358 0.0258 179.7604 -0.696 -0.0435 179.5001 -0.3825 179.8164 179.97 0.1689 -0.1325 179.6747 -179.6115 0.1957 0.3078 -179.6222 179.9217 -0.0083 179.972 0.0445 0.4298 -179.4977 -179.9192 -0.1218 0.2215 -179.9811 -179.8417 0.3464 0.0344 -179.7775 0.0778 -179.922 -179.992 0.0082 0.0462 -179.954 179.9738 -0.0264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 8044 LenP2D= 24986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.86D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00777 0.01045 0.01727 0.01770 0.01971 0.01998 0.02025 0.02037 0.02052 0.02066 0.02071 0.02076 0.02079 0.02086 0.02093 0.02093 0.02103 0.02107 0.02113 0.02151 0.02673 0.09951 0.10610 0.15824 0.15897 0.15993 0.16000 0.16009 0.16010 0.16071 0.16346 0.19822 0.21851 0.22175 0.23108 0.23714 0.24555 0.24976 0.24991 0.24999 0.25003 0.25133 0.25478 0.25863 0.29996 0.31590 0.33873 0.34155 0.34389 0.34420 0.34493 0.34594 0.34672 0.34817 0.35047 0.35446 0.35587 0.36061 0.39038 0.41285 0.41481 0.42103 0.42858 0.44346 0.44931 0.45143 0.45673 0.46028 0.46783 0.48453 0.49313 0.52835 RFO step: Lambda=-1.18233177D-07. 1 2 0.00036707 0.00000011 0.00000015 0.00000014 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 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 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 3.42641 3.40484 3.41801 3.39767 2.64396 2.77129 2.81760 2.67883 2.69186 2.68936 2.68484 2.66533 2.06750 2.65267 2.07114 2.67634 2.65125 2.06551 2.67952 2.67990 2.06685 2.06701 2.67768 2.66779 2.09190 2.09212 2.07779 2.05524 2.13457 2.08696 2.06042 2.17700 2.06267 2.04351 2.11861 2.09019 2.07422 2.11672 2.08687 2.07918 2.09743 2.06581 2.11873 2.12445 2.07672 2.08152 2.17787 2.01318 2.09213 2.08704 2.08080 2.11533 2.09140 2.11925 2.07251 2.10052 2.08117 2.10145 2.06534 2.10787 2.10989 2.10752 2.10748 2.06819 1.94134 1.94234 1.83355 1.91514 1.91528 1.91462 0.01101 -3.13066 1.06152 -1.07978 3.13260 -0.85524 2.29020 2.34094 -0.79680 -3.09110 0.03029 -0.00330 3.11808 3.09956 -0.07338 0.01025 3.12050 -0.06666 3.12869 3.07112 -0.01672 -3.13711 -0.02950 0.00804 3.11565 -0.00478 3.13165 -3.12634 0.01008 -0.00899 3.12443 -3.11937 0.01405 0.05206 -3.07841 3.14084 0.01037 3.13480 0.00721 0.02728 -3.10030 -3.13551 0.01135 0.00615 -3.13017 -3.14090 0.00864 0.00063 -3.13301 0.01573 -3.12543 -3.13686 0.00516 0.00095 -3.14107 3.12820 -0.01383 0.00009 0.00002 0.00005 -0.00003 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00007 0.00000 0.00001 0.00000 0.00004 0.00004 0.00001 0.00003 0.00010 0.00003 0.00003 0.00000 -0.00011 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00010 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00012 -0.00005 0.00001 0.00004 -0.00009 0.00002 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00008 -0.00006 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00080 -0.00067 -0.00079 -0.00065 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00001 0.00009 0.00014 0.00018 0.00000 0.00005 -0.00012 -0.00004 0.00001 0.00009 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00008 -0.00001 -0.00013 -0.00006 -0.00002 -0.00005 -0.00010 -0.00013 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00009 -0.00004 0.00002 0.00006 0.00000 0.00010 0.00003 0.00033 0.00003 0.00016 -0.00011 -0.00004 0.00007 0.00001 0.00002 0.00006 0.00007 -0.00004 0.00003 0.00002 -0.00001 0.00003 0.00011 -0.00003 0.00004 0.00003 0.00009 0.00008 0.00004 0.00003 0.00022 0.00006 0.00007 0.00000 -0.00023 0.00014 -0.00002 -0.00011 0.00008 -0.00005 -0.00004 0.00008 0.00003 -0.00011 0.00003 -0.00006 0.00004 0.00004 -0.00006 0.00001 0.00010 -0.00004 -0.00006 -0.00008 0.00024 -0.00017 0.00006 -0.00005 -0.00002 0.00011 -0.00004 -0.00007 0.00010 -0.00010 0.00000 0.00005 0.00000 -0.00004 -0.00011 0.00014 -0.00003 -0.00002 -0.00006 0.00012 -0.00011 0.00004 0.00004 -0.00002 0.00004 -0.00012 0.00008 -0.00001 0.00039 0.00041 0.00039 0.00040 0.00009 0.00010 0.00010 0.00011 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 0.00010 -0.00004 0.00008 -0.00007 0.00004 -0.00005 0.00005 -0.00007 -0.00005 -0.00008 -0.00006 -0.00002 0.00006 -0.00004 0.00005 0.00003 0.00004 -0.00008 -0.00007 0.00024 0.00002 0.00014 -0.00009 0.00006 0.00004 -0.00001 -0.00002 -0.00001 -0.00009 0.00005 -0.00003 -0.00010 0.00004 -0.00010 0.00003 -0.00010 -0.00024 0.00013 -0.00001 0.00023 0.00002 0.00011 -0.00010 -0.00006 0.00005 0.00007 0.00002 0.00005 0.00006 -0.00008 0.00004 0.00003 0.00000 0.00003 0.00015 0.00000 0.00005 0.00003 0.00009 0.00009 0.00004 0.00007 0.00022 0.00007 0.00007 0.00000 -0.00035 0.00009 -0.00002 -0.00007 -0.00001 -0.00002 0.00003 0.00006 0.00003 -0.00009 0.00000 -0.00006 0.00006 0.00002 0.00002 -0.00004 0.00010 -0.00005 -0.00005 -0.00013 0.00027 -0.00013 0.00005 -0.00002 -0.00003 0.00010 -0.00002 -0.00008 0.00008 -0.00008 0.00000 0.00009 0.00000 -0.00009 -0.00011 0.00011 0.00000 -0.00001 -0.00006 0.00010 -0.00011 0.00005 0.00005 -0.00002 0.00003 -0.00009 0.00009 0.00001 -0.00041 -0.00026 -0.00040 -0.00025 0.00010 0.00011 0.00009 0.00010 -0.00004 0.00005 -0.00004 0.00005 0.00011 0.00028 -0.00004 0.00013 -0.00019 0.00000 -0.00005 0.00014 -0.00007 -0.00006 -0.00009 -0.00008 -0.00002 0.00007 -0.00011 -0.00001 -0.00005 0.00003 -0.00021 -0.00013 0.00023 -0.00003 0.00004 -0.00022 0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00011 0.00004 -0.00006 -0.00007 0.00013 -0.00015 0.00005 -0.00004 -0.00024 0.00023 0.00003 3.42664 3.40486 3.41812 3.39757 2.64390 2.77135 2.81767 2.67885 2.69191 2.68942 2.68475 2.66537 2.06753 2.65267 2.07118 2.67649 2.65125 2.06555 2.67955 2.67999 2.06694 2.06705 2.67774 2.66801 2.09197 2.09220 2.07780 2.05489 2.13466 2.08695 2.06034 2.17699 2.06265 2.04354 2.11867 2.09022 2.07413 2.11672 2.08680 2.07925 2.09745 2.06583 2.11868 2.12455 2.07667 2.08147 2.17774 2.01345 2.09200 2.08709 2.08078 2.11530 2.09149 2.11923 2.07243 2.10060 2.08109 2.10144 2.06543 2.10787 2.10981 2.10741 2.10758 2.06819 1.94133 1.94228 1.83365 1.91504 1.91533 1.91466 0.01099 -3.13063 1.06143 -1.07969 3.13261 -0.85565 2.28994 2.34054 -0.79705 -3.09100 0.03040 -0.00322 3.11818 3.09952 -0.07333 0.01021 3.12055 -0.06655 3.12897 3.07108 -0.01659 -3.13730 -0.02950 0.00799 3.11579 -0.00485 3.13159 -3.12643 0.01000 -0.00902 3.12451 -3.11949 0.01404 0.05201 -3.07838 3.14062 0.01024 3.13503 0.00718 0.02732 -3.10052 -3.13545 0.01141 0.00617 -3.13017 -3.14091 0.00854 0.00067 -3.13307 0.01566 -3.12530 -3.13701 0.00521 0.00092 -3.14131 3.12842 -0.01380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000023 0.001244 0.000367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089190e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 18 18 18 10 15 16 17 12 18 7 8 9 10 11 13 19 14 20 15 16 21 13 14 22 23 17 17 24 25 26 1.8132 1.8018 1.8087 1.798 1.3991 1.4665 1.491 1.4176 1.4245 1.4231 1.4208 1.4104 1.0941 1.4037 1.096 1.4163 1.403 1.093 1.4179 1.4181 1.0937 1.0938 1.417 1.4117 1.107 1.1071 1.0995 -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 = 0.0001|-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 = 0.0001|-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 12 7 7 8 6 6 10 6 6 13 6 6 14 1 1 7 7 7 16 5 5 13 8 8 12 9 9 12 2 2 10 3 3 11 4 4 15 5 5 5 24 24 25 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 9 10 11 11 13 19 19 14 20 20 7 15 15 16 21 21 13 14 14 12 22 22 12 23 23 10 17 17 11 17 17 15 16 16 24 25 26 25 26 26 117.7566 122.3016 119.5742 118.0531 124.733 118.1823 117.0843 121.3875 119.7588 118.8438 121.279 119.5686 119.1284 120.1742 118.3624 121.394 121.7221 118.9874 119.2622 124.7828 115.3469 119.8704 119.5788 119.221 121.1995 119.8282 121.4241 118.7461 120.3509 119.242 120.4041 118.3352 120.7718 120.8881 120.752 120.7496 118.4984 111.2308 111.2879 105.0547 109.7297 109.7377 109.6996 -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 = 0.0001|-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 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 18 18 12 12 12 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 19 19 6 6 20 20 1 1 7 7 7 7 21 21 5 5 14 14 5 5 13 13 2 2 10 10 3 3 11 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 12 12 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 13 14 24 25 26 10 11 10 11 13 19 13 19 14 20 14 20 1 15 1 15 16 21 16 21 12 22 12 22 12 23 12 23 2 17 2 17 3 17 3 17 8 22 8 22 9 23 9 23 4 16 4 16 4 15 4 0.6305 -179.3733 60.8206 -61.8669 179.4847 -49.0016 131.2189 134.1262 -45.6533 -177.107 1.7354 -0.1893 178.653 177.5918 -4.2042 0.5873 178.7914 -3.8195 179.2606 175.9622 -0.9577 -179.743 -1.6902 0.4605 178.5134 -0.2736 179.4304 -179.1263 0.5777 -0.5151 179.0168 -178.7269 0.805 2.9827 -176.3798 179.9567 0.5942 179.6107 0.4133 1.5631 -177.6343 -179.6514 0.6506 0.3526 -179.3454 -179.9603 0.4952 0.036 -179.5084 0.9014 -179.074 -179.729 0.2956 0.0546 -179.97 179.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.95049999999986 AuxInfo=1/0/N:18,8,9,13,14,11,6,12,7,16,10,17,15,3,1,4,2,5/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s5;s8s12;s9s12;s2s10;s3s11;s4s15s16;s5;s8;s9;s11;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.086088 0.000000 6.204166 5.378680 0.000000 5.371188 3.110479 3.108144 0.000000 6.189628 9.041619 8.953936 10.146677 0.000000 3.029058 5.199209 5.181381 5.999744 4.149618 0.000000 2.704224 4.009373 3.997681 4.526284 5.622091 1.473475 0.000000 3.098436 5.645685 6.214114 6.822185 3.704725 1.402281 2.496208 0.000000 4.076331 6.225540 5.608447 6.806135 3.601860 1.410251 2.494226 2.433614 0.000000 1.709462 2.695437 4.494808 3.994710 6.479563 2.507540 1.407868 3.132965 3.596609 0.000000 3.998944 4.509721 2.689675 4.001601 6.424236 2.495520 1.404481 3.587522 3.108922 2.420777 0.000000 4.959651 7.721613 7.689394 8.781473 1.373929 2.781811 4.255272 2.405019 2.409114 5.126881 5.105557 0.000000 4.170476 6.948988 7.410009 8.200977 2.468699 2.432519 3.781355 1.397014 2.816636 4.462585 4.786001 1.400986 0.000000 4.938287 7.422216 6.897547 8.177987 2.318306 2.428831 3.770916 2.811789 1.387397 4.792887 4.426953 1.412649 2.457908 0.000000 2.684622 1.704586 3.990962 2.696052 7.855854 3.795457 2.443822 4.464651 4.796107 1.400629 2.805142 6.495766 5.826290 6.076575 0.000000 4.491984 3.988570 1.712192 2.700093 7.802023 3.775580 2.426184 4.783985 4.431689 2.782616 1.395891 6.469941 6.068125 5.783187 2.416894 0.000000 3.989684 2.693092 2.693105 1.702768 8.444402 4.296990 2.823524 5.154072 5.141479 2.425368 2.435807 7.078747 6.520806 6.501303 1.401140 1.401573 0.000000 6.757515 9.708405 9.978011 11.023180 1.448926 5.076559 6.527141 4.269187 4.824482 7.254498 7.416840 2.420296 2.874869 3.663300 8.642329 8.771001 9.328143 0.000000 2.847275 5.203473 6.270982 6.544667 4.610465 2.165038 2.713350 1.091847 3.423890 2.989823 3.804974 3.395777 2.154027 3.903624 4.189660 4.795030 4.967078 4.939251 0.000000 4.525469 6.258606 5.154356 6.506630 4.467371 2.168902 2.701990 3.420261 1.091257 3.795513 2.958414 3.403354 3.907837 2.149733 4.786479 4.143994 4.935347 5.780358 4.322445 0.000000 4.869953 5.602726 2.840135 4.861998 6.136887 2.709336 2.166501 3.796814 2.964596 3.414450 1.093040 4.911112 4.787502 4.145543 3.898142 2.161917 3.423733 7.190101 4.190562 2.749061 0.000000 4.677850 7.490766 8.252819 8.913971 2.777129 3.412473 4.648253 2.153462 3.901422 5.175606 5.674202 2.175483 1.084803 3.446180 6.505943 6.900280 7.271738 2.598614 2.472549 4.992602 5.706438 0.000000 5.868360 8.281481 7.463185 8.911989 2.496039 3.426962 4.660495 3.899487 2.168330 5.699223 5.165740 2.165772 3.432579 1.088086 6.928218 6.488164 7.274450 3.944371 4.991330 2.504157 4.768097 4.332751 0.000000 6.321050 9.354287 10.219247 10.956441 2.096945 5.136087 6.533911 4.205202 5.054863 7.060770 7.580789 2.733942 2.867434 4.026150 8.451230 8.881961 9.280278 1.093747 4.750137 6.046882 7.509546 2.410777 4.429269 0.000000 6.948619 9.787120 9.814029 10.959642 2.096867 5.142276 6.539430 4.208683 5.063226 7.322266 7.338200 2.738054 2.866301 4.034781 8.671849 8.677514 9.284780 1.093629 4.751100 6.058789 7.061470 2.401687 4.441024 1.814120 0.000000 7.749546 10.717400 10.844313 11.999017 1.987553 6.012105 7.480108 5.311598 5.583629 8.246225 8.319711 3.256523 3.928998 4.301710 9.637749 9.693007 10.298161 1.098336 6.024498 6.451399 8.023041 3.695898 4.324558 1.806249 1.806290 0.000000 0.5536358 0.1462144 0.1196974 -9.98732 -9.98580 -9.98186 -9.98028 -9.97102 -9.95524 -9.94328 -9.93288 -9.91932 -9.91631 -9.91405 -9.91282 -9.90741 -9.20796 -9.20775 -9.20370 -9.20316 -7.03368 -7.03349 -7.02926 -7.02870 -7.01984 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0.55552 0.55816 0.58275 0.60047 0.61670 0.63168 0.63304 0.63999 0.65126 0.65648 0.67293 0.68220 0.68596 0.71846 0.72317 0.73329 0.74487 0.75314 0.76265 0.77990 0.78394 0.81160 0.83823 0.85787 0.87901 0.90664 0.91694 0.93334 0.95246 0.97062 0.97607 0.99685 1.01182 1.03674 1.04355 1.05843 1.06597 1.08228 1.10169 1.13931 1.14909 1.17709 1.18507 1.21184 1.25752 1.26180 1.35391 1.39826 1.47942 1.78875 5.82790 5.83107 5.85525 5.86195 5.87217 5.88185 5.88570 5.89371 5.90590 5.91227 5.93488 5.99617 8.70006 8.87420 8.95334 9.00667 22.22045 22.40023 22.51137 22.52278 22.54413 22.56895 22.58906 22.64113 22.67241 22.69026 22.71609 22.78785 22.79554 41.55866 217.59845 217.79741 217.88788 217.93955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72664 -100.72646 -100.72244 -100.72165 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74382 1.22403 0.97469 1.00900 1.09334 0.91558 1.79904 1.78894 1.80097 0.22691 0.22784 0.22733 0.88454 0.75493 0.90223 0.80620 0.62667 0.91769 0.74383 1.22402 0.97469 1.00923 1.09443 0.91286 1.79916 1.78875 1.80088 0.22694 0.22788 0.22741 0.88593 0.75231 0.90060 0.81052 0.62317 0.91492 0.74382 1.22404 0.97453 1.00952 1.09145 0.91908 1.79891 1.78886 1.80112 0.22697 0.22795 0.22749 0.88222 0.75271 0.90251 0.82669 0.63328 0.92543 0.74382 1.22403 0.97465 1.00930 1.09442 0.91038 1.78217 1.80430 1.80233 0.22840 0.22652 0.22727 0.66893 0.95145 0.91925 0.48832 0.90908 0.94004 1.13229 0.85938 0.94413 0.89094 1.00171 1.29407 1.15514 0.18193 0.46350 0.33252 1.17425 0.81390 0.74680 0.42906 0.89501 0.83172 0.91484 -0.13204 0.23126 -0.20385 1.17430 0.81378 0.75489 0.38321 0.92935 0.89684 0.79694 -0.14107 -0.36450 0.18231 1.17437 0.81393 0.75226 0.55235 0.92594 0.76886 0.92588 0.06256 0.22578 0.15550 1.17437 0.81398 0.75318 0.54064 0.93372 0.77099 0.92045 0.07801 0.23404 0.15118 1.17428 0.81378 0.73557 0.70137 0.90255 0.85061 0.86827 0.10033 0.05483 0.24984 1.17432 0.81395 0.74881 0.53856 0.90413 0.93315 0.79974 0.09935 0.20170 0.22502 1.17444 0.81400 0.77957 0.29801 0.77180 0.81803 0.95715 -0.04490 0.17726 -0.07623 1.17427 0.81411 0.74552 0.51625 0.92845 0.81884 0.91440 0.05999 0.27159 0.12676 1.17432 0.81407 0.74991 0.53776 0.93091 0.79580 0.91499 0.06743 0.23699 0.14264 1.17427 0.81385 0.73780 0.62659 0.91360 0.84422 0.86841 -0.06719 -0.06049 0.21741 1.17430 0.81388 0.74340 0.62945 0.92918 0.83216 0.85534 0.02149 -0.07895 0.22045 1.17425 0.81388 0.73618 0.65163 0.81290 0.93418 0.88394 -0.04926 -0.03663 0.21896 1.17432 0.81428 0.75166 0.68195 0.86945 0.96100 0.82212 0.17059 0.17698 0.11815 0.51732 0.22467 0.51758 0.23196 0.50999 0.20739 0.51880 0.23189 0.51347 0.22670 0.51671 0.25761 0.51688 0.25870 0.51370 0.23953 3.7129 -0.3705 -1.2752 3.9433 -122.8995 -134.2003 -125.5044 1.4746 -8.6521 -1.9382 4.6352 -6.6656 2.0303 1.4746 -8.6521 -1.9382 370.9981 -29.8998 31.0694 81.5646 7.9597 -40.5557 96.1378 -11.3995 11.2670 -5.7556 -7892.7685 -1779.5065 -531.9696 37.4762 -194.3930 2.0449 265.9699 72.5919 265.2952 -1756.5682 -1479.6527 -395.1926 84.7457 21.0849 -7.9492 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 0 313.95049999999986 AuxInfo=1/0/N:18,8,9,13,14,11,6,12,7,16,10,17,15,3,1,4,2,5/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s5;s8s12;s9s12;s2s10;s3s11;s4s15s16;s5;s8;s9;s11;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189340 0.000000 6.426449 5.581201 0.000000 5.564514 3.216675 3.256409 0.000000 6.542876 9.396256 8.975188 10.390552 0.000000 3.203676 5.377824 5.249332 6.161456 4.244666 0.000000 2.811931 4.133239 4.110218 4.672685 5.733332 1.491009 0.000000 3.220488 5.829470 6.386707 7.047703 3.758415 1.417576 2.547854 0.000000 4.371883 6.485871 5.524945 6.944621 3.678895 1.424471 2.519667 2.436790 0.000000 1.813178 2.798381 4.615524 4.120137 6.694748 2.581938 1.423147 3.213192 3.734941 0.000000 4.111144 4.610138 2.765635 4.107051 6.472470 2.498511 1.420754 3.674930 3.023686 2.425917 0.000000 5.279174 8.034636 7.711709 9.001398 1.399121 2.848761 4.338667 2.444231 2.441708 5.309614 5.131314 0.000000 4.371928 7.186900 7.528559 8.428982 2.496309 2.466070 3.842535 1.410432 2.822577 4.585145 4.849654 1.417941 0.000000 5.276062 7.724993 6.804242 8.336393 2.380650 2.464946 3.817972 2.820462 1.403731 4.960382 4.369011 1.418144 2.454516 0.000000 2.780861 1.801764 4.112881 2.801041 8.066872 3.871430 2.476090 4.570501 4.913736 1.416261 2.808412 6.673592 5.963361 6.225286 0.000000 4.618292 4.091045 1.808733 2.796648 7.870755 3.805624 2.466385 4.898365 4.383069 2.807389 1.402984 6.520475 6.159811 5.750862 2.430985 0.000000 4.110914 2.783606 2.806654 1.797967 8.596877 4.363937 2.874764 5.282021 5.190068 2.458626 2.448456 7.206078 6.651095 6.571815 1.416966 1.411735 0.000000 7.036658 10.017091 10.049373 11.268005 1.466505 5.154384 6.622743 4.303513 4.893653 7.432550 7.484371 2.453428 2.894082 3.726233 8.826970 8.859660 9.478289 0.000000 2.828224 5.336428 6.557662 6.812968 4.650585 2.178562 2.775003 1.094075 3.433580 3.028089 3.959263 3.429617 2.162219 3.914381 4.286224 4.983626 5.135277 4.950494 0.000000 4.835159 6.532467 4.983324 6.617708 4.540936 2.184298 2.724171 3.433031 1.096002 3.940439 2.818485 3.430554 3.918401 2.160894 4.905291 4.043140 4.961106 5.851682 4.345469 0.000000 4.981962 5.702755 2.867914 4.955394 6.108402 2.678877 2.172180 3.865340 2.775499 3.419565 1.093019 4.863028 4.813995 3.983392 3.901010 2.159216 3.430989 7.204735 4.345966 2.468607 0.000000 4.826381 7.708789 8.419213 9.159351 2.790875 3.447094 4.711939 2.166038 3.916122 5.283177 5.765442 2.193976 1.093727 3.453804 6.639325 7.021440 7.416932 2.594739 2.472197 5.011999 5.774084 0.000000 6.238871 8.607426 7.282495 9.043087 2.561442 3.462556 4.702023 3.914065 2.183558 5.876858 5.070999 2.167851 3.437199 1.093814 7.080656 6.412007 7.323634 4.025072 5.007936 2.507661 4.548863 4.349446 0.000000 6.585737 9.679874 10.320647 11.229275 2.133495 5.199393 6.621692 4.223684 5.118725 7.241381 7.648109 2.774371 2.878639 4.090630 8.650943 8.983863 9.449063 1.106985 4.742037 6.113452 7.521426 2.394977 4.515796 0.000000 7.148872 10.011223 9.915538 11.169372 2.134293 5.215932 6.623178 4.237093 5.132419 7.448538 7.424974 2.782664 2.885618 4.102578 8.802270 8.772724 9.407454 1.107104 4.747848 6.134456 7.125256 2.387028 4.530316 1.810675 0.000000 8.072352 11.069915 10.928555 12.274488 2.048712 6.131204 7.614864 5.368211 5.712020 8.465869 8.418727 3.326743 3.965107 4.428902 9.861461 9.809294 10.480895 1.099521 6.046287 6.589391 8.066201 3.688836 4.486305 1.804567 1.804242 0.000000 0.5084631 0.1410822 0.1133785 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 214 214 214 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 7957 LenP2D= 24654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 214 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2414.23847865202 -2414.26487799498 -0.026399342954 -2414.36945965374 -0.104581658767 -2414.16914412414 0.200315529604 -2414.48190406172 -0.312759937582 -2414.49589583737 -0.013991775648 -2414.49771903706 -0.001823199691 -2414.49798455328 -0.000265516216 -2414.49798892610 -0.000004372821 -2414.49799032281 -0.000001396709 -2414.49817056393 -0.000180241128 -2414.49817081022 -0.000000246282 -2414.49817060808 0.000000202138 -2414.49817092852 -0.000000320443 -2414.49817093363 -0.000000005110 -2414.49817093388 -0.000000000247 -2414.49817093398 -0.000000000105 -2414.49817093398 0.000000000007 -2414.49817093 18 2.407833736027e+03 -9.174584087125e+03 2.620010863320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46078528e+00 -1.45764958e-01 -5.01698202e-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 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.024090470 0.044245129 -0.010237128 -0.025830393 0.041768037 -0.012217594 -0.021486966 -0.042456422 0.012204465 -0.050966688 0.000274519 -0.000494277 0.010452001 -0.001449885 0.005169594 -0.005412329 -0.001907679 0.000475237 0.002526197 -0.001617151 0.000328293 -0.001970292 0.000651663 -0.005666235 -0.005929076 -0.003880706 0.004865716 -0.014522544 -0.029595481 0.005269257 0.002854936 -0.001262668 0.002502848 0.000088023 -0.003943735 0.013096035 0.002583701 0.001314537 -0.004355832 0.000529876 0.000020361 -0.000913640 0.016308274 -0.025941550 0.007610682 0.017269606 0.022229648 -0.005726766 0.032119421 -0.001384511 0.000583166 0.007691494 -0.003219922 0.011002639 -0.000860810 -0.000223704 -0.001448652 -0.002113840 -0.000245843 0.002317650 0.000028685 -0.000085833 -0.000412092 0.003347911 0.001113107 -0.004919313 0.003003239 -0.000462020 0.002024685 0.000861305 0.006982890 -0.005654633 0.000935664 -0.002875103 -0.008666372 0.004402135 0.001952323 -0.006737733 0.050966688 0.013957584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2414.52203403262 -2414.52205717406 -0.000023141440 -2414.52205668155 0.000000492508 -2414.52205739403 -0.000000712478 -2414.52205741576 -0.000000021731 -2414.52205742169 -0.000000005928 -2414.52205742221 -0.000000000515 -2414.52205742232 -0.000000000115 -2414.52205742228 0.000000000044 -2414.52205742 9 2.406529126397e+03 -9.085197556160e+03 2.576027637808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74385 1.22399 0.97504 1.00941 1.09504 0.92196 1.79955 1.78667 1.80101 0.22720 0.22854 0.22764 0.88680 0.71912 0.89896 0.85223 0.64744 0.93506 0.74385 1.22399 0.97507 1.00949 1.09742 0.91735 1.79747 1.78922 1.80039 0.22743 0.22829 0.22772 0.85999 0.75235 0.89100 0.81540 0.68516 0.91908 0.74384 1.22400 0.97490 1.00979 1.09403 0.92330 1.79982 1.78705 1.80037 0.22725 0.22856 0.22780 0.88934 0.72363 0.88983 0.87503 0.65570 0.92408 0.74385 1.22399 0.97505 1.00952 1.09768 0.91455 1.78036 1.80401 1.80271 0.22904 0.22684 0.22746 0.63905 0.94407 0.92137 0.52460 0.93037 0.95480 1.13233 0.85936 0.94600 0.90080 0.99057 1.28360 1.15471 0.19381 0.45862 0.34139 1.17430 0.81394 0.74730 0.44708 0.88170 0.83298 0.90407 -0.13484 0.21135 -0.19884 1.17435 0.81383 0.75468 0.42077 0.92106 0.88239 0.79614 -0.13620 -0.33970 0.16759 1.17440 0.81395 0.75254 0.56742 0.91747 0.77438 0.91341 0.07159 0.22386 0.15523 1.17440 0.81400 0.75243 0.55850 0.92570 0.77712 0.90696 0.07976 0.23325 0.14645 1.17442 0.81382 0.73098 0.76149 0.88769 0.80676 0.85317 0.08005 0.03791 0.24082 1.17435 0.81395 0.75043 0.54904 0.90321 0.92140 0.80143 0.07312 0.19295 0.22749 1.17449 0.81402 0.77781 0.32169 0.76324 0.82078 0.94010 -0.04017 0.16324 -0.06041 1.17431 0.81412 0.74603 0.53060 0.92066 0.81612 0.90235 0.06010 0.25913 0.13096 1.17434 0.81410 0.74902 0.54983 0.92085 0.80283 0.90559 0.06533 0.23374 0.14375 1.17441 0.81390 0.73385 0.68218 0.88495 0.82060 0.85049 -0.08495 -0.03183 0.20546 1.17443 0.81391 0.73894 0.67778 0.91690 0.79798 0.83823 -0.00888 -0.05624 0.20068 1.17439 0.81394 0.73221 0.70175 0.77952 0.91287 0.87069 -0.03487 -0.04095 0.20015 1.17435 0.81432 0.74867 0.68887 0.87261 0.94650 0.81611 0.17565 0.17871 0.12178 0.51516 0.22943 0.51554 0.23482 0.50927 0.20358 0.51509 0.24057 0.51096 0.23418 0.51143 0.26341 0.51157 0.26502 0.51262 0.23848 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 Cl Cl Cl Cl O C C C C C C C C C C C C C H H H H H H H H 0.020490 0.039328 0.001674 0.050684 -0.261180 0.320959 0.545071 -0.364259 -0.368574 -0.387105 -0.407366 0.325224 -0.354371 -0.359377 -0.049076 -0.093738 -0.109693 -0.537551 0.255411 0.249642 0.287152 0.244335 0.254860 0.225155 0.223409 0.248897 0.00000 1.70858242e+00 -1.68579144e-01 -4.75174346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3428 -0.4285 -1.2078 4.5279 -123.7467 -135.5193 -126.6508 2.0846 -9.2836 -2.2012 4.8922 -6.8804 1.9882 2.0846 -9.2836 -2.2012 407.1652 -27.2716 34.7959 89.0781 12.3576 -45.0571 104.1087 -11.2860 13.1869 -7.6179 -8216.3339 -1878.9174 -620.3228 80.1293 -241.3649 29.9528 347.9558 59.9272 349.7518 -1848.8012 -1561.9689 -420.0262 112.2936 20.3230 -0.1615 0 -2414.5220574 6.113E-9 3.154E-5 3.6372407,-5.1153832,1.4781425,1.5498266,-6.9021596,-1.6365635 C01 [X(C13H8Cl4O1)] 1.7085824 -0.1685791 -0.4751743 @ 0.000039578 0.000082981 -0.000013607 -0.000018745 0.000011236 0.000005783 -0.000027969 -0.000038196 0.000006743 0.000024927 0.000017756 -0.000005579 -0.000022557 -0.000010351 0.000021858 -0.000014983 0.000010608 -0.000014669 -0.000028971 -0.000069231 0.000025542 -0.000000665 -0.000007895 0.000018679 0.000028566 -0.000007554 0.000024273 0.000023831 -0.000044790 0.000009745 0.000000967 0.000068757 -0.000037866 0.000105516 -0.000012130 0.000004790 -0.000002043 -0.000005610 0.000019282 -0.000072604 0.000008799 -0.000013763 -0.000040912 0.000026965 -0.000004180 0.000083122 -0.000070657 0.000017854 -0.000094469 0.000030764 -0.000023803 0.000007076 -0.000000153 0.000016603 0.000006667 0.000012539 -0.000008074 -0.000015796 -0.000009730 0.000000630 0.000006565 -0.000012674 0.000000608 0.000022972 0.000011629 -0.000026018 0.000009602 -0.000014240 0.000006791 -0.000009018 0.000023668 -0.000008255 -0.000013200 -0.000003298 -0.000022813 0.000002544 0.000000806 -0.000000554 313.95049999999986 AuxInfo=1/0/N:18,8,9,13,14,11,6,12,7,16,10,17,15,3,1,4,2,5/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s5;s8s12;s9s12;s2s10;s3s11;s4s15s16;s5;s8;s9;s11;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000184915 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.95049999999986 0 1 AuxInfo=1/0/N:18,8,9,13,14,11,6,12,7,16,10,17,15,3,1,4,2,5/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s5;s8s12;s9s12;s2s10;s3s11;s4s15s16;s5;s8;s9;s11;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22328.inp" -scrdir="/scratch/" chk=000184915-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184915 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 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000157 0.000049 0.029969 0.007432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.551291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.1187333680 228 512 228 81 81 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 26 26 26 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 0 313.95049999999986 AuxInfo=1/0/N:18,8,9,13,14,11,6,12,7,16,10,17,15,3,1,4,2,5/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s5;s8s12;s9s12;s2s10;s3s11;s4s15s16;s5;s8;s9;s11;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189340 0.000000 6.426449 5.581201 0.000000 5.564514 3.216674 3.256410 0.000000 6.542876 9.396256 8.975188 10.390552 0.000000 3.203676 5.377824 5.249332 6.161456 4.244666 0.000000 2.811930 4.133238 4.110218 4.672685 5.733333 1.491009 0.000000 3.220489 5.829471 6.386707 7.047703 3.758415 1.417575 2.547854 0.000000 4.371883 6.485871 5.524945 6.944622 3.678895 1.424471 2.519668 2.436789 0.000000 1.813178 2.798381 4.615525 4.120137 6.694749 2.581938 1.423146 3.213193 3.734942 0.000000 4.111144 4.610138 2.765635 4.107051 6.472470 2.498511 1.420754 3.674929 3.023686 2.425917 0.000000 5.279174 8.034636 7.711709 9.001398 1.399122 2.848761 4.338666 2.444231 2.441707 5.309614 5.131313 0.000000 4.371928 7.186900 7.528558 8.428982 2.496310 2.466070 3.842535 1.410432 2.822576 4.585145 4.849653 1.417941 0.000000 5.276063 7.724994 6.804243 8.336394 2.380650 2.464946 3.817973 2.820462 1.403731 4.960383 4.369011 1.418144 2.454516 0.000000 2.780861 1.801764 4.112881 2.801040 8.066873 3.871431 2.476090 4.570501 4.913736 1.416261 2.808412 6.673592 5.963361 6.225287 0.000000 4.618291 4.091044 1.808733 2.796647 7.870756 3.805625 2.466385 4.898365 4.383070 2.807388 1.402984 6.520475 6.159811 5.750863 2.430985 0.000000 4.110914 2.783606 2.806654 1.797967 8.596878 4.363937 2.874764 5.282021 5.190069 2.458626 2.448456 7.206078 6.651095 6.571815 1.416966 1.411735 0.000000 7.036658 10.017092 10.049374 11.268006 1.466505 5.154385 6.622743 4.303513 4.893653 7.432550 7.484371 2.453429 2.894083 3.726234 8.826970 8.859661 9.478290 0.000000 2.828224 5.336428 6.557663 6.812968 4.650586 2.178562 2.775002 1.094075 3.433580 3.028090 3.959263 3.429617 2.162219 3.914382 4.286224 4.983626 5.135277 4.950494 0.000000 4.835159 6.532467 4.983324 6.617708 4.540936 2.184298 2.724171 3.433031 1.096003 3.940438 2.818484 3.430554 3.918402 2.160894 4.905291 4.043140 4.961106 5.851683 4.345469 0.000000 4.981961 5.702755 2.867915 4.955395 6.108402 2.678877 2.172181 3.865339 2.775499 3.419565 1.093019 4.863028 4.813994 3.983392 3.901010 2.159217 3.430989 7.204735 4.345965 2.468606 0.000000 4.826382 7.708789 8.419213 9.159352 2.790875 3.447093 4.711939 2.166038 3.916121 5.283177 5.765442 2.193976 1.093727 3.453804 6.639325 7.021440 7.416932 2.594739 2.472197 5.011999 5.774084 0.000000 6.238871 8.607426 7.282495 9.043087 2.561442 3.462556 4.702024 3.914065 2.183558 5.876858 5.070999 2.167851 3.437199 1.093813 7.080656 6.412008 7.323634 4.025072 5.007936 2.507661 4.548863 4.349446 0.000000 6.585737 9.679874 10.320646 11.229275 2.133494 5.199392 6.621692 4.223684 5.118724 7.241381 7.648109 2.774370 2.878639 4.090630 8.650944 8.983864 9.449063 1.106985 4.742037 6.113452 7.521425 2.394977 4.515795 0.000000 7.148873 10.011223 9.915538 11.169373 2.134293 5.215932 6.623179 4.237093 5.132419 7.448539 7.424974 2.782664 2.885618 4.102578 8.802271 8.772725 9.407454 1.107104 4.747849 6.134456 7.125256 2.387029 4.530316 1.810675 0.000000 8.072352 11.069914 10.928554 12.274488 2.048712 6.131204 7.614863 5.368211 5.712019 8.465869 8.418726 3.326742 3.965107 4.428902 9.861460 9.809294 10.480895 1.099520 6.046287 6.589390 8.066200 3.688835 4.486304 1.804567 1.804241 0.000000 C13H8Cl4O 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 0 313.95049999999986 AuxInfo=1/0/N:18,8,9,13,14,11,6,12,7,16,10,17,15,3,1,4,2,5/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s5;s8s12;s9s12;s2s10;s3s11;s4s15s16;s5;s8;s9;s11;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5084631 0.1410822 0.1133785 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 7957 LenP2D= 24654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2414.29240830220 -2414.30597914806 -0.013570845866 -2414.39093607435 -0.084956926286 -2414.24912263450 0.141813439850 -2414.50817252287 -0.259049888368 -2414.51973422430 -0.011561701435 -2414.52153646057 -0.001802236271 -2414.52183036332 -0.000293902751 -2414.52183880128 -0.000008437959 -2414.52184115488 -0.000002353593 -2414.52207266654 -0.000231511661 -2414.52207290892 -0.000000242379 -2414.52207260145 0.000000307465 -2414.52207309749 -0.000000496040 -2414.52207310854 -0.000000011045 -2414.52207310924 -0.000000000698 -2414.52207310935 -0.000000000116 -2414.52207310944 -0.000000000084 -2414.52207310938 0.000000000055 -2414.52207311 19 2.406529104271e+03 -9.085197552195e+03 2.576027641447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 939524096 MDV= 598571768 LenX= 598571768 LenY= 598519343 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= 26106 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787145. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.47D-14 1.23D-09 XBig12= 7.02D+02 1.77D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.47D-14 1.23D-09 XBig12= 1.29D+02 1.73D+00. 78 vectors produced by pass 2 Test12= 1.47D-14 1.23D-09 XBig12= 7.32D-01 1.21D-01. 78 vectors produced by pass 3 Test12= 1.47D-14 1.23D-09 XBig12= 1.60D-03 4.27D-03. 69 vectors produced by pass 4 Test12= 1.47D-14 1.23D-09 XBig12= 5.42D-07 6.88D-05. 21 vectors produced by pass 5 Test12= 1.47D-14 1.23D-09 XBig12= 9.32D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.23D-09 XBig12= 1.11D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.804 6.050 187.004 0.453 11.573 91.774 534.834 9.190 378.978 -5.470 39.206 159.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.300S 2017-10-11T07:28:32.000+02:00 -100.72718 -100.72656 -100.72405 -100.72318 -18.80597 -10.00365 -10.00174 -9.99733 -9.99680 -9.97965 -9.96152 -9.95973 -9.94396 -9.93207 -9.92405 -9.92324 -9.92088 -9.91668 -9.20601 -9.20544 -9.20295 -9.20217 -7.03251 -7.03195 -7.02920 -7.02839 -7.01791 -7.01737 -7.01699 -7.01638 -7.01486 -7.01424 -7.01422 -7.01329 -0.98190 -0.86785 -0.82513 -0.81128 -0.79203 -0.78178 -0.76705 -0.71984 -0.69646 -0.68253 -0.67577 -0.64345 -0.58407 -0.57760 -0.56065 -0.53812 -0.49690 -0.48137 -0.47803 -0.44831 -0.43943 -0.42455 -0.42417 -0.41539 -0.41269 -0.40325 -0.39351 -0.38816 -0.38062 -0.36866 -0.35148 -0.34738 -0.34353 -0.33062 -0.32363 -0.30386 -0.30165 -0.29942 -0.29479 -0.29104 -0.28233 -0.27921 -0.26549 -0.24345 -0.24139 -0.23408 -0.20299 -0.08487 -0.08270 -0.07382 -0.05191 -0.03480 -0.03082 0.00453 0.00940 0.03259 0.05944 0.08025 0.08339 0.09286 0.11980 0.13312 0.14149 0.14176 0.15833 0.15929 0.17174 0.17717 0.18174 0.19059 0.19822 0.21071 0.21822 0.22132 0.23837 0.25668 0.27153 0.27270 0.28034 0.28646 0.30226 0.31602 0.31823 0.32605 0.33134 0.33441 0.33712 0.34253 0.34648 0.35626 0.36280 0.36336 0.36944 0.37405 0.38394 0.38998 0.40426 0.40778 0.40905 0.42693 0.43457 0.44759 0.45703 0.46006 0.48079 0.48431 0.48688 0.50491 0.51291 0.52291 0.54544 0.55777 0.57890 0.59922 0.60248 0.61523 0.62580 0.63289 0.64122 0.65196 0.66645 0.67237 0.68057 0.70902 0.71646 0.72539 0.73480 0.75311 0.76138 0.77695 0.78280 0.80584 0.83458 0.85443 0.87397 0.89631 0.91080 0.92669 0.93079 0.95111 0.96556 0.98867 1.00946 1.01276 1.03509 1.04110 1.05894 1.07471 1.09243 1.13653 1.13912 1.17153 1.18031 1.20527 1.24608 1.27047 1.35041 1.37282 1.47372 1.77084 5.82135 5.82954 5.85397 5.86098 5.86623 5.87763 5.88909 5.88971 5.90053 5.91045 5.93203 5.99344 8.66306 8.81638 8.89595 8.94920 22.20873 22.38829 22.50061 22.50488 22.52939 22.55928 22.57849 22.62173 22.65433 22.67455 22.69862 22.75945 22.77311 41.54483 217.54968 217.72298 217.81400 217.86590 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 Cl Cl Cl Cl O C C C C C C C C C C C C C H H H H H H H H 0.020544 0.039320 0.001666 0.050673 -0.261158 0.320821 0.544977 -0.364231 -0.368599 -0.387164 -0.407368 0.325052 -0.354199 -0.359333 -0.049080 -0.093710 -0.109598 -0.537578 0.255422 0.249687 0.287185 0.244327 0.254864 0.225158 0.223412 0.248909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O C C C C C C C C C C C C C 0.020544 0.039320 0.001666 0.050673 -0.261158 0.320821 0.544977 -0.108808 -0.118912 -0.387164 -0.120183 0.325052 -0.109872 -0.104469 -0.049080 -0.093710 -0.109598 0.159901 0.00000 -1.71780608e+00 -2.35379948e-02 -4.70763087e-01 3.13804345e+02 6.04994629e+00 1.87004362e+02 4.53484248e-01 1.15727861e+01 9.17741295e+01 -3.2510 -2.3139 0.0014 0.0023 0.0027 6.6074 35.6332 47.1443 52.0249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6297 47.1417 51.9982 76.0472 95.9212 109.0233 165.2487 169.4899 196.9142 199.7467 216.2504 231.8439 240.5078 255.2282 280.6959 316.9358 333.7584 338.6103 384.9457 417.0800 445.5318 504.6642 506.7393 539.3002 551.7953 584.0185 614.0829 632.0226 643.6651 725.3366 739.1430 755.0711 779.1834 818.9879 831.3304 836.4870 883.0815 949.9893 964.7333 984.9649 996.3656 1015.6645 1094.5947 1113.6789 1117.6800 1158.4102 1176.6130 1183.9183 1239.7541 1270.3606 1295.0712 1315.9419 1346.3001 1368.7532 1402.9539 1424.1632 1439.0059 1470.0913 1471.8697 1505.4643 1520.9904 1569.5154 1573.7036 1621.8973 2964.4586 3054.5064 3129.8575 3135.8420 3151.6597 3170.5236 3172.9634 3174.3765 8.2635 7.0354 4.7556 26.4753 8.6031 3.8950 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