Gaussian 09 GINC-KIMIK2078 CBGUSER 000286428 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.50419999999986 0 1 AuxInfo=1/0/N:14,13,17,15,18,16,9,8,12,11,7,6,10,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s6;s1s7;s8;s9;s11;s2s13s15;s12;s3s14s17;s13;s14;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16507.inp" -scrdir="/scratch/" chk=000286428.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 13 13 14 14 15 15 17 17 12 16 18 10 11 23 24 7 8 11 9 12 10 13 10 14 15 17 16 19 18 20 16 21 18 22 1.7226 1.7239 1.718 1.2009 1.3845 1.0061 1.0051 1.4687 1.4349 1.4059 1.4403 1.3886 1.5133 1.3711 1.5026 1.3766 1.4394 1.4129 1.4178 1.0901 1.4122 1.0933 1.3759 1.0897 1.3872 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 7 7 8 6 6 9 6 6 10 7 7 10 4 4 8 5 5 6 1 1 7 8 8 16 9 9 18 11 11 16 2 2 13 12 12 18 3 3 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 24 24 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 6 15 15 7 17 17 16 19 19 18 20 20 16 21 21 13 15 15 18 22 22 14 17 17 120.0422 121.1332 115.627 108.1225 133.9841 117.8629 108.4139 134.5869 116.834 109.1663 123.703 127.1215 109.1797 123.2303 127.4949 127.8248 127.918 104.2571 124.0188 117.3732 118.2868 122.8843 115.9674 121.0223 116.3181 122.2892 121.3926 117.199 121.5917 121.2048 119.9081 119.4214 120.6535 117.9553 119.2676 122.7673 119.4867 119.835 120.6743 118.7279 119.4923 121.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 5 5 6 6 1 1 7 7 8 8 19 19 9 9 20 20 11 11 21 21 12 12 22 22 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 11 11 11 11 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 6 15 6 15 9 12 9 12 10 13 10 13 5 15 5 15 10 14 10 14 1 17 1 17 4 9 4 9 16 19 16 19 4 8 4 8 18 20 18 20 16 21 16 21 18 22 18 22 2 15 2 15 3 17 3 17 2 13 2 13 3 14 3 14 -164.1539 22.4805 -5.2408 -178.6065 9.4749 -165.5253 -168.3992 16.6006 -8.8828 172.1508 169.3871 -9.5793 17.0796 -169.6112 -160.635 12.6743 -6.3443 176.9645 169.6671 -7.0241 6.3754 -177.8721 -168.3075 7.4451 -175.1962 4.9155 3.7254 -176.1629 0.9792 -179.1132 -177.7964 2.1113 -178.9263 0.9618 -2.4149 177.4732 1.8599 -178.9088 -174.2003 5.031 165.8188 -12.6919 -7.9382 173.5511 173.0297 -6.2496 -3.0033 177.7174 -176.8197 4.327 3.2717 -175.5816 -178.5465 3.0257 2.2191 -176.2087 -179.6826 -0.8438 -1.1906 177.6483 179.0566 -2.5273 -1.6703 176.7458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 43758 LenC2= 7509 LenP2D= 24330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.50D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00778 0.01063 0.01534 0.01600 0.01682 0.01716 0.01748 0.01864 0.01983 0.02016 0.02086 0.02095 0.02105 0.02141 0.02162 0.02180 0.02236 0.02309 0.02464 0.04653 0.10923 0.15901 0.15991 0.16001 0.16006 0.16031 0.17590 0.23051 0.23476 0.23539 0.24401 0.24798 0.24938 0.25000 0.25002 0.25012 0.25037 0.25169 0.27274 0.30186 0.30780 0.32071 0.33423 0.33551 0.34284 0.34433 0.34744 0.34821 0.35460 0.37450 0.38455 0.40532 0.41431 0.42308 0.42857 0.45002 0.46525 0.46709 0.46854 0.47749 0.48369 0.49004 0.50049 0.88212 0.95454 RFO step: Lambda=-2.29666689D-07. 1 2 0.00032175 0.00000012 0.00000152 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.48706 3.43810 3.42888 2.38319 2.60933 1.92140 1.92456 2.84186 2.71161 2.70854 2.72687 2.67060 2.82072 2.64251 2.82859 2.64127 2.72385 2.67969 2.66765 2.06437 2.66241 2.06641 2.63804 2.06979 2.65494 2.06496 2.08795 2.12702 2.06821 1.87583 2.35968 2.04768 1.88144 2.41234 1.98940 1.92124 2.18618 2.17576 1.90908 2.18934 2.18476 2.23276 2.21324 1.83718 2.19225 2.03605 2.05488 2.17932 1.96178 2.14208 2.02310 2.11256 2.14752 2.04556 2.09730 2.14033 2.12587 2.07032 2.08700 2.08157 2.07296 2.12865 2.09004 2.08968 2.10346 2.09489 2.07835 2.10994 3.14080 -0.00168 0.00293 -3.13955 -0.00023 3.14105 3.14042 -0.00148 -0.00004 3.14115 -3.14089 0.00030 -0.00023 -3.14093 3.14036 -0.00034 0.00042 -3.14130 -3.14095 0.00052 -0.00092 3.14111 3.14035 -0.00080 -3.14139 0.00029 0.00060 -3.14090 -0.00013 3.14158 3.14100 -0.00047 3.14125 -0.00044 -0.00022 3.14129 0.00016 -3.14151 -3.14158 -0.00006 -3.14052 0.00086 0.00025 -3.14154 -3.14077 0.00068 0.00043 -3.14130 3.14151 0.00002 -0.00021 3.14149 3.14118 -0.00059 -0.00033 3.14108 -3.14158 -0.00009 0.00022 -3.14147 -3.14145 0.00032 0.00028 -3.14113 0.00003 0.00007 0.00008 -0.00003 -0.00006 -0.00001 -0.00002 0.00011 0.00003 0.00008 0.00005 0.00007 -0.00004 0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00005 0.00000 -0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00009 -0.00006 -0.00004 0.00012 -0.00008 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00009 -0.00010 0.00001 0.00011 -0.00014 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00009 0.00000 -0.00003 -0.00003 -0.00002 0.00006 0.00002 0.00000 0.00005 -0.00005 -0.00009 0.00002 -0.00009 0.00002 0.00001 -0.00004 -0.00010 -0.00003 -0.00012 -0.00002 -0.00009 -0.00004 -0.00004 -0.00004 -0.00004 0.00007 -0.00005 -0.00003 0.00006 -0.00004 -0.00004 0.00014 -0.00011 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00005 0.00006 -0.00008 0.00002 0.00002 -0.00018 0.00014 -0.00008 -0.00005 0.00014 -0.00008 -0.00005 0.00013 -0.00008 0.00009 -0.00001 -0.00002 -0.00012 0.00014 -0.00015 0.00014 0.00001 -0.00003 -0.00013 0.00015 0.00042 0.00070 -0.00041 -0.00013 0.00018 0.00003 0.00020 0.00005 -0.00006 -0.00006 -0.00008 -0.00008 0.00028 0.00000 0.00030 0.00002 -0.00024 -0.00011 -0.00013 0.00001 0.00004 0.00009 -0.00012 -0.00008 -0.00019 -0.00009 -0.00018 -0.00008 0.00008 0.00011 0.00007 0.00011 0.00030 0.00020 0.00017 0.00007 0.00007 0.00001 0.00023 0.00016 -0.00022 -0.00004 0.00004 0.00021 0.00010 0.00006 0.00006 0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00011 -0.00009 -0.00005 -0.00002 -0.00003 -0.00004 -0.00021 -0.00022 0.00005 0.00003 0.00008 0.00006 0.00015 0.00028 0.00031 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 -0.00001 0.00005 0.00005 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00006 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00041 0.00082 -0.00092 -0.00051 -0.00052 -0.00017 -0.00021 0.00014 0.00038 0.00037 0.00014 0.00012 -0.00021 -0.00062 0.00012 -0.00029 0.00045 0.00031 0.00020 0.00006 -0.00023 -0.00026 0.00013 0.00010 0.00001 -0.00011 0.00003 -0.00009 0.00010 -0.00006 0.00008 -0.00008 -0.00034 -0.00022 -0.00019 -0.00008 -0.00020 0.00001 -0.00037 -0.00016 -0.00013 -0.00013 0.00025 0.00024 -0.00013 -0.00009 -0.00010 -0.00006 -0.00009 -0.00016 0.00007 0.00001 0.00017 0.00019 -0.00004 -0.00002 -0.00008 -0.00002 -0.00007 -0.00001 -0.00003 -0.00005 -0.00007 -0.00009 0.00020 0.00034 0.00039 0.00002 -0.00008 -0.00002 -0.00001 0.00007 0.00000 0.00004 0.00008 -0.00002 -0.00008 0.00006 -0.00010 0.00007 0.00006 -0.00003 -0.00010 -0.00002 -0.00013 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00007 0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00015 -0.00010 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00008 -0.00007 -0.00001 0.00003 -0.00018 0.00015 -0.00010 -0.00007 0.00016 -0.00008 -0.00006 0.00014 -0.00008 0.00008 0.00000 -0.00003 -0.00013 0.00016 -0.00016 0.00015 0.00001 -0.00002 -0.00015 0.00017 0.00083 0.00152 -0.00132 -0.00064 -0.00033 -0.00014 -0.00001 0.00018 0.00032 0.00030 0.00007 0.00004 0.00007 -0.00062 0.00042 -0.00027 0.00021 0.00020 0.00007 0.00007 -0.00019 -0.00018 0.00001 0.00002 -0.00018 -0.00019 -0.00016 -0.00017 0.00018 0.00006 0.00016 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00013 0.00001 -0.00014 0.00000 -0.00035 -0.00018 0.00028 0.00046 -0.00003 -0.00003 -0.00004 -0.00004 -0.00012 -0.00017 0.00000 -0.00005 0.00005 0.00010 -0.00009 -0.00004 -0.00011 -0.00006 -0.00028 -0.00023 0.00002 -0.00002 0.00002 -0.00003 3.48726 3.43844 3.42927 2.38321 2.60925 1.92138 1.92455 2.84193 2.71161 2.70858 2.72695 2.67058 2.82064 2.64257 2.82849 2.64134 2.72391 2.67966 2.66755 2.06435 2.66228 2.06639 2.63801 2.06976 2.65493 2.06492 2.08788 2.12708 2.06822 1.87581 2.35970 2.04768 1.88139 2.41250 1.98929 1.92127 2.18621 2.17571 1.90910 2.18937 2.18472 2.23275 2.21323 1.83721 2.19233 2.03599 2.05487 2.17935 1.96160 2.14224 2.02301 2.11249 2.14768 2.04549 2.09724 2.14046 2.12579 2.07040 2.08700 2.08155 2.07282 2.12881 2.08988 2.08983 2.10348 2.09487 2.07821 2.11011 -3.14156 -0.00017 0.00161 -3.14018 -0.00057 3.14091 3.14042 -0.00130 0.00028 3.14145 -3.14083 0.00034 -0.00016 -3.14155 3.14078 -0.00061 0.00063 -3.14110 -3.14087 0.00058 -0.00111 3.14094 3.14036 -0.00078 -3.14157 0.00009 0.00044 -3.14108 0.00005 -3.14155 3.14116 -0.00044 3.14121 -0.00046 -0.00024 3.14128 0.00003 -3.14150 3.14147 -0.00006 -3.14087 0.00069 0.00054 -3.14109 -3.14080 0.00066 0.00039 -3.14134 3.14139 -0.00015 -0.00020 3.14144 3.14124 -0.00049 -0.00042 3.14104 3.14150 -0.00014 -0.00006 3.14148 -3.14143 0.00030 0.00030 -3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000035 0.001479 0.000322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.029761e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 13 13 14 14 15 15 17 17 12 16 18 10 11 23 24 7 8 11 9 12 10 13 10 14 15 17 16 19 18 20 16 21 18 22 1.8453 1.8194 1.8145 1.2611 1.3808 1.0168 1.0184 1.5038 1.4349 1.4333 1.443 1.4132 1.4927 1.3984 1.4968 1.3977 1.4414 1.418 1.4117 1.0924 1.4089 1.0935 1.396 1.0953 1.4049 1.0927 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 11 11 23 7 7 8 6 6 9 6 6 10 7 7 10 4 4 8 5 5 6 1 1 7 8 8 16 9 9 18 11 11 16 2 2 13 12 12 18 3 3 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 24 24 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 6 15 15 7 17 17 16 19 19 18 20 20 16 21 21 13 15 15 18 22 22 14 17 17 119.6306 121.8694 118.4996 107.4771 135.1997 117.3232 107.7988 138.2171 113.9841 110.0792 125.2591 124.6618 109.3824 125.44 125.1777 127.9279 126.8096 105.2625 125.6066 116.6572 117.7362 124.8656 112.402 122.7324 115.9153 121.0407 123.044 117.2022 120.1662 122.6316 121.8034 118.6204 119.5762 119.2655 118.7717 121.9628 119.7505 119.73 120.5195 120.0284 119.0808 120.8908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 23 23 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 5 5 6 6 1 1 7 7 8 8 19 19 9 9 20 20 11 11 21 21 12 12 22 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 11 11 11 11 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 6 15 6 15 9 12 9 12 10 13 10 13 5 15 5 15 10 14 10 14 1 17 1 17 4 9 4 9 16 19 16 19 4 8 4 8 18 20 18 20 16 21 16 21 18 22 18 22 2 15 2 15 3 17 3 17 2 13 2 13 3 14 3 -180.0455 -0.0964 0.1681 -179.8828 -0.0134 179.9688 179.9329 -0.0848 -0.0023 179.9745 -179.9598 0.017 -0.0133 -179.9619 179.9291 -0.0195 0.024 -179.9834 -179.963 0.0296 -0.0528 179.9725 179.9287 -0.046 -179.9887 0.0165 0.0344 -179.9605 -0.0074 -180.0005 179.9662 -0.027 179.9801 -0.0249 -0.0125 179.9825 0.0093 -179.9951 180.0007 -0.0037 -179.9387 0.0495 0.0145 -179.9973 -179.953 0.0391 0.0246 -179.9834 179.9951 0.001 -0.0119 179.9941 179.9765 -0.034 -0.019 179.9705 180.0009 -0.005 0.0128 180.0069 -179.992 0.0184 0.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.50419999999986 AuxInfo=1/0/N:14,13,17,15,18,16,9,8,12,11,7,6,10,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s6;s1s7;s8;s9;s11;s2s13s15;s12;s3s14s17;s13;s14;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.384882 0.000000 5.333394 10.255062 0.000000 6.266859 5.684120 5.683427 0.000000 3.073346 5.079600 7.387024 5.967256 0.000000 3.381504 4.519256 5.965797 3.563949 2.463972 0.000000 2.737349 5.944683 4.529380 3.562217 3.218349 1.468705 0.000000 4.719435 3.949291 6.333307 2.441520 3.714982 1.434881 2.350958 0.000000 4.028732 6.323890 3.959444 2.432576 4.525824 2.359669 1.440320 2.380696 0.000000 5.103859 5.279872 5.279406 1.200863 4.824432 2.403072 2.398789 1.513300 1.502556 0.000000 3.520292 4.024041 7.145087 4.806783 1.384466 1.405888 2.646035 2.433308 3.742883 3.712441 0.000000 1.722610 7.100871 4.000294 4.781231 3.512194 2.636032 1.388604 3.714881 2.410063 3.683309 3.432069 0.000000 5.780112 2.696962 7.675331 3.081312 4.221092 2.474299 3.666054 1.371106 3.720419 2.583493 2.861490 4.990287 0.000000 4.537956 7.674941 2.697784 3.082143 5.643374 3.679776 2.478425 3.729073 1.376584 2.582766 5.025074 2.826672 5.034865 0.000000 4.851384 2.680308 8.399975 5.172320 2.412663 2.442568 3.875240 2.772744 4.732236 4.271368 1.439353 4.800941 2.452493 6.090182 0.000000 5.781247 1.723914 8.595132 4.470710 3.661336 2.797034 4.230653 2.369348 4.696511 3.823756 2.437128 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73658 -100.72180 -100.71589 -18.77646 -14.02785 -10.00332 -9.98752 -9.98240 -9.98067 -9.97506 -9.95203 -9.94365 -9.93738 -9.93536 -9.93421 -9.93042 -9.92831 -9.92400 -9.21817 -9.20303 -9.19709 -7.04322 -7.03041 -7.02926 -7.02839 -7.02238 -7.01491 -7.01423 -7.00905 -7.00832 -1.00189 -0.87850 -0.86343 -0.83986 -0.83800 -0.81332 -0.77164 -0.73240 -0.70478 -0.69922 -0.66052 -0.63904 -0.58811 -0.57241 -0.55211 -0.52241 -0.51035 -0.48527 -0.48239 -0.45664 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3.956153 6.031591 6.988263 5.884822 7.781848 2.309987 6.508245 0.000000 2.192125 6.124609 7.128490 6.335400 1.018435 2.769349 3.082180 4.174010 4.514632 5.080795 2.104464 3.025893 4.943498 5.535501 3.349043 4.564782 4.375682 5.453117 6.023848 6.562455 3.618233 4.776437 1.749058 0.000000 0.5685509 0.1729811 0.1326289 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= 200 200 200 200 200 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 43758 LenC2= 7456 LenP2D= 24052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.24D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2007.75231994863 -2007.74576125015 0.006558698480 -2007.92628596237 -0.180524712221 -2005.50001699859 2.426268963777 -2007.83537837083 -2.335361372232 -2008.04878369871 -0.213405327887 -2008.05595825715 -0.007174558437 -2008.05763114373 -0.001672886576 -2008.05842952309 -0.000798379360 -2008.05846341832 -0.000033895234 -2008.05846460730 -0.000001188982 -2008.05855863101 -0.000094023703 -2008.05855875137 -0.000000120365 -2008.05855833894 0.000000412429 -2008.05855899380 -0.000000654858 -2008.05855900634 -0.000000012536 -2008.05855900677 -0.000000000438 -2008.05855900691 -0.000000000138 -2008.05855900688 0.000000000036 -2008.05855900692 -0.000000000044 -2008.05855901 20 2.002343642310e+03 -7.833462307548e+03 2.277245554540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 402653184 MDV= 127857261 LenX= 127857261 LenY= 127810164 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.55661573e-02 1.91070240e+00 5.14224732e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.007984544 0.046488367 -0.015043290 0.044699423 -0.009865241 -0.005931144 -0.046828979 -0.010216472 0.002585552 0.000059626 -0.087735934 0.007892909 0.002032435 -0.003141882 -0.004070716 0.002195052 -0.011355883 -0.003886692 0.004228481 -0.013150937 0.005923336 -0.020017627 0.004249849 0.000957313 0.010218566 0.007071167 0.000223536 0.004438806 0.085487006 -0.008711130 0.009846500 0.011731162 0.005603988 -0.017204782 -0.026614603 0.010144510 0.013661476 -0.004035483 0.001132609 -0.008852450 -0.005125011 -0.000214117 -0.013075982 0.011373457 0.001049240 -0.024179222 -0.008384779 0.000682754 0.001036041 0.008835602 -0.001613734 0.026941806 -0.003504907 0.001012299 -0.000050786 -0.002138800 0.000058031 0.000570713 -0.000662710 -0.000340999 0.002540761 0.002289118 0.001559966 0.000235900 -0.000425451 -0.000395492 0.009876096 0.006706077 0.000587091 -0.010356399 0.002126287 0.000794181 0.087735934 0.019280071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2008.08461944439 -2008.08462948904 -0.000010044648 -2008.08462914246 0.000000346578 -2008.08462960708 -0.000000464622 -2008.08462962730 -0.000000020216 -2008.08462963777 -0.000000010473 -2008.08462963845 -0.000000000676 -2008.08462963847 -0.000000000025 -2008.08462963857 -0.000000000093 -2008.08462963856 0.000000000004 -2008.08462964 10 2.001199681380e+03 -7.763421606172e+03 2.242777713797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 402653184 MDV= 127857261 LenX= 127857261 LenY= 127810164 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.739465 -100.723268 -100.716085 -18.778456 -14.031101 -10.006999 -10.005672 -9.994250 -9.992896 -9.986643 -9.970105 -9.955787 -9.949575 -9.947764 -9.947132 -9.939129 -9.938650 -9.933015 -9.218742 -9.202220 -9.195086 -7.044123 -7.031193 -7.030386 -7.028168 -7.020919 -7.014191 -7.013737 -7.007143 -7.006651 -0.969892 -0.876024 -0.852544 -0.824918 -0.814711 -0.804836 -0.767984 -0.735779 -0.709722 -0.700381 -0.670052 -0.642084 -0.593471 -0.576497 -0.556104 -0.525199 -0.514211 -0.486290 -0.481545 -0.455876 -0.452910 -0.431651 -0.426929 -0.415859 -0.414232 -0.414032 -0.391591 -0.378894 -0.371733 -0.365382 -0.361169 -0.354575 -0.347961 -0.339208 -0.328116 -0.308685 -0.305801 -0.287817 -0.285631 -0.281534 -0.262125 -0.257071 -0.230084 -0.226385 -0.200496 -0.140209 -0.086592 -0.062601 -0.059294 -0.031286 -0.027988 -0.020854 -0.006964 0.047941 0.078827 0.091438 0.104778 0.105126 0.109479 0.125564 0.133928 0.141552 0.148584 0.160794 0.171149 0.194319 0.201365 0.212661 0.216420 0.231859 0.236012 0.242867 0.250540 0.259935 0.265364 0.277215 0.278415 0.295448 0.302304 0.313506 0.316576 0.317552 0.330518 0.337229 0.339207 0.354644 0.357206 0.363914 0.365562 0.369154 0.370844 0.382846 0.394605 0.403423 0.413554 0.417732 0.423041 0.429087 0.448550 0.459343 0.464746 0.476162 0.489891 0.505621 0.507332 0.517057 0.529609 0.532377 0.549200 0.559501 0.569121 0.596303 0.605291 0.615312 0.634511 0.650880 0.664916 0.669308 0.682255 0.686921 0.689119 0.699861 0.739129 0.746533 0.767629 0.769731 0.775459 0.804228 0.833658 0.840283 0.850053 0.868093 0.893193 0.919535 0.934258 0.945937 0.969508 0.978279 0.990345 1.033533 1.057255 1.086024 1.099503 1.109725 1.131392 1.158661 1.174915 1.191168 1.212916 1.240321 1.249993 1.290316 1.348543 1.366307 1.435180 1.689845 5.842393 5.858067 5.863279 5.879878 5.888361 5.889708 5.896034 5.899623 5.968939 8.788799 8.832695 8.871726 22.195014 22.411727 22.474561 22.528994 22.543902 22.597696 22.615975 22.660865 22.674274 22.683905 22.719041 22.762726 22.777321 31.483189 41.535015 217.689782 217.740652 217.789316 137.016736 137.016853 137.016853 29.116792 22.045776 15.953506 15.956033 15.955997 15.956837 15.955967 15.953894 15.953841 15.953657 15.952217 15.951879 15.953673 15.951132 15.953054 21.397846 21.398213 21.398148 20.479386 20.495708 20.497830 20.478929 20.479002 20.497725 20.497888 20.497551 20.497757 2.642359 1.805252 1.794759 1.944861 2.556384 2.238619 2.356557 2.167323 2.011554 1.758104 2.088269 1.585202 1.865950 1.580531 1.715564 1.708425 1.370737 1.460196 1.590324 1.562738 1.606279 1.681522 1.585094 1.773829 1.029224 1.908206 1.816413 1.134722 1.955225 1.443261 1.942263 1.564439 1.818174 1.666134 1.633121 2.439413 1.870625 2.416249 1.736510 2.410383 1.897501 1.663528 1.605976 2.368600 1.598760 1.731422 1.624062 2.744554 1.592785 1.691076 2.690180 2.747402 1.872925 1.383651 1.919188 1.634551 1.621621 2.009990 1.451286 1.473856 1.467150 1.147548 1.528378 1.443980 0.947378 1.964543 2.207486 1.941755 1.280264 1.273563 1.394935 1.174077 1.733305 1.322148 1.858294 1.315427 1.605914 2.221738 1.391640 1.494847 1.540437 1.382703 2.068217 1.596957 2.236990 2.198639 1.455973 2.550763 1.501534 1.909670 1.612284 2.514307 2.609245 2.306993 1.873998 1.489100 2.262433 2.209913 1.668068 1.605461 2.399623 2.360608 2.120846 1.602954 2.584260 1.876721 2.502351 2.636697 2.955445 2.362744 1.719801 2.918555 3.035694 3.179454 2.565185 3.199307 2.922978 3.080241 3.180939 3.120623 2.760174 2.865013 2.882087 2.648954 2.542700 2.648723 2.549971 2.707542 2.857732 2.772840 3.062572 2.558856 2.743800 2.781082 2.866431 2.959918 2.968282 3.013997 2.929145 2.906967 2.790505 3.229408 3.055483 3.252294 3.562554 3.114213 3.209261 2.929915 2.994390 3.223199 3.058262 3.082152 3.094474 3.117234 3.516222 5.172742 16.517502 16.517111 16.518190 16.557512 16.569399 16.536211 16.537337 16.555770 16.514350 34.857662 34.884200 34.921448 57.414540 57.404782 57.408566 57.411846 57.408594 57.410754 57.408599 57.402048 57.392192 57.396476 57.398573 57.385157 57.381708 80.070893 105.842252 561.921525 561.974594 562.041837 2.001199681380D+03 PT3079.300S 2018-03-27T17:10:23.000+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 Cl Cl Cl O N C C C C C C C C C C C C C H H H H H H 0.003830 -0.002922 0.011958 -0.104142 -0.653536 0.133890 0.445353 0.250100 0.212312 -0.307116 0.353555 -0.348707 -0.455630 -0.420105 -0.379792 -0.129202 -0.213271 -0.150384 0.300323 0.301230 0.249445 0.275016 0.309972 0.317822 0.00000 -10.00700 -10.00567 -9.99425 -9.99290 -9.98664 -9.97011 -9.95579 -9.94957 -9.94776 -9.94713 -9.93913 -9.93865 -9.93301 -9.21874 -9.20222 -9.19509 -7.04412 -7.03119 -7.03039 -7.02817 -7.02092 -7.01419 -7.01374 -7.00714 -7.00665 -0.96989 -0.87602 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74384 1.22401 0.97494 1.00944 1.08895 0.93500 1.80227 1.78232 1.80294 0.22698 0.22895 0.22774 0.91976 0.66250 0.92108 0.94732 0.58721 0.98251 0.74384 1.22401 0.97477 1.00996 1.09052 0.92656 1.78286 1.80220 1.80239 0.22883 0.22722 0.22783 0.67041 0.91774 0.91337 0.58428 0.94068 0.97637 0.74384 1.22401 0.97483 1.00987 1.09234 0.92434 1.78291 1.80196 1.80249 0.22877 0.22717 0.22776 0.67173 0.91548 0.91531 0.57933 0.93187 0.97288 1.13256 0.85910 0.98041 0.86599 1.34415 1.05949 0.95307 0.40504 0.20727 0.34293 1.15903 0.83135 0.81387 0.75965 1.00968 0.94819 1.20009 0.24199 0.17382 0.54227 1.17423 0.81385 0.73819 0.47838 0.86975 0.90926 0.84904 -0.17038 -0.08323 0.24138 1.17434 0.81375 0.75069 0.44390 0.90681 0.90476 0.78608 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0.48332 0.19536 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 Cl Cl Cl O N C C C C C C C C C C C C C H H H H H H -0.067744 -0.043832 -0.026891 -0.150009 -0.679959 0.179515 0.483901 0.235377 0.169922 -0.340434 0.386769 -0.278443 -0.463723 -0.406398 -0.379729 -0.085776 -0.204513 -0.108820 0.306943 0.310649 0.242790 0.281032 0.318051 0.321324 0.00000 1.34572774e-01 1.90987703e+00 -2.16054608e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3420 4.8544 -0.0549 4.8668 -126.8437 -119.7217 -126.7525 6.8098 -0.0845 -0.1144 -2.4044 4.7176 -2.3132 6.8098 -0.0845 -0.1144 26.7316 29.7568 4.8866 37.7110 19.9771 1.1632 9.7400 -19.8387 0.5606 -0.3195 -7194.9248 -2156.1290 -136.0005 109.8698 -8.7664 181.9640 10.7965 -8.1345 13.1234 -1391.8594 -1218.7653 -406.0559 1.7817 -4.0129 21.2980 0 -2008.0846296 3.44E-9 3.614E-5 -1.7876404,3.5074504,-1.71981,5.0628916,-0.0627894,-0.0850176 C01 [X(C13H6Cl3N1O1)] 0.1345728 1.909877 -0.0216055 @ -0.000066526 0.000042224 0.000004561 0.000069354 -0.000019369 -0.000003356 -0.000082382 -0.000013134 0.000000715 -0.000002744 0.000028724 -0.000001614 0.000048459 -0.000032027 0.000066243 0.000012631 -0.000032924 -0.000020234 0.000007544 0.000044497 0.000018366 -0.000031231 0.000011467 0.000015142 0.000025023 -0.000014408 0.000008420 -0.000007868 -0.000021364 -0.000008867 -0.000023569 0.000059699 -0.000052372 -0.000006737 -0.000087285 -0.000003335 0.000047344 -0.000008662 -0.000004655 -0.000054277 0.000006419 -0.000013703 0.000038856 0.000004966 0.000009439 -0.000120775 0.000008356 0.000010720 -0.000018023 0.000049205 0.000000126 0.000138713 0.000006538 0.000004349 -0.000008403 -0.000002489 -0.000001683 0.000002248 0.000002997 -0.000002524 -0.000000014 -0.000007719 0.000003920 0.000000883 -0.000002897 0.000002372 0.000006407 -0.000016647 -0.000013315 0.000025088 -0.000006166 -0.000018714 292.50419999999986 AuxInfo=1/0/N:14,13,17,15,18,16,9,8,12,11,7,6,10,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s6;s1s7;s8;s9;s11;s2s13s15;s12;s3s14s17;s13;s14;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000286428 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H6Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.50419999999986 0 1 AuxInfo=1/0/N:14,13,17,15,18,16,9,8,12,11,7,6,10,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s6;s1s7;s8;s9;s11;s2s13s15;s12;s3s14s17;s13;s14;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17208.inp" -scrdir="/scratch/" chk=000286428-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 000286428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000040 0.006563 0.001246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.187549e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.3596211970 216 492 216 75 75 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 24 24 24 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 0 292.50419999999986 AuxInfo=1/0/N:14,13,17,15,18,16,9,8,12,11,7,6,10,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s6;s1s7;s8;s9;s11;s2s13s15;s12;s3s14s17;s13;s14;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.920529 0.000000 5.468016 10.524317 0.000000 6.506568 5.745539 5.735430 0.000000 3.157321 5.165801 7.729348 6.114194 0.000000 3.625789 4.664387 6.155440 3.620408 2.503091 0.000000 2.895462 6.127947 4.693712 3.616821 3.304899 1.503846 0.000000 4.980986 4.071159 6.456390 2.476416 3.759502 1.434922 2.369956 0.000000 4.165752 6.446262 4.081162 2.468396 4.642686 2.381271 1.442997 2.375883 0.000000 5.294215 5.355986 5.369208 1.261129 4.902598 2.399522 2.399241 1.492660 1.496825 0.000000 3.787985 4.140029 7.399201 4.884507 1.380797 1.433298 2.715655 2.449776 3.802117 3.734275 0.000000 1.845272 7.383474 4.108270 4.828174 3.646713 2.725482 1.413219 3.777468 2.395264 3.691674 3.575322 0.000000 6.137633 2.795343 7.805302 3.067066 4.279227 2.516156 3.727416 1.398357 3.731345 2.560786 2.903037 5.114376 0.000000 4.666943 7.797379 2.799270 3.060554 5.829676 3.737532 2.524831 3.732563 1.397700 2.569949 5.130268 2.832009 5.039398 0.000000 5.212587 2.775576 8.615318 5.185392 2.402107 2.460685 3.938384 2.762769 4.755683 4.247729 1.441399 4.963016 2.455197 6.146255 0.000000 6.191064 1.819365 8.775854 4.458761 3.698568 2.845343 4.311819 2.381936 4.720802 3.800143 2.479374 5.566713 1.411658 6.100917 1.395993 0.000000 2.722178 8.612304 2.782851 5.180796 5.055701 3.964393 2.484988 4.764337 2.769372 4.258528 4.961394 1.418028 6.156494 2.447705 6.316204 6.795005 0.000000 4.062471 8.780633 1.814483 4.453375 5.977581 4.344433 2.879509 4.735796 2.395600 3.816660 5.588170 2.441688 6.114760 1.408887 6.802994 7.008183 1.404934 0.000000 7.115773 2.973539 8.194638 2.855871 5.371640 3.496626 4.532388 2.173517 4.227419 2.825683 3.995138 5.944435 1.092418 5.395399 3.457258 2.206341 6.852849 6.612662 0.000000 5.760334 8.179114 2.978363 2.834940 6.783554 4.533945 3.499861 4.219226 2.164568 2.823260 5.962024 3.924931 5.383789 1.093497 6.836019 6.591840 3.452486 2.200501 5.527089 0.000000 5.700334 2.884694 9.565573 6.270406 2.599872 3.450573 4.871901 3.857968 5.798675 5.342648 2.188547 5.752238 3.438997 7.178440 1.095288 2.158203 7.147222 7.751401 4.355634 7.904481 0.000000 2.768696 9.549382 2.913919 6.265640 5.593742 4.885109 3.462713 5.798483 3.862084 5.350123 5.725903 2.177550 7.179749 3.438544 7.131878 7.730452 1.092731 2.174203 7.914136 4.362061 7.880754 0.000000 3.931100 5.142365 8.730277 6.958574 1.016763 3.403867 4.315750 4.529557 5.631010 5.783868 2.080538 4.633666 4.809339 6.840253 2.562290 3.956153 6.031592 6.988264 5.884822 7.781848 2.309986 6.508245 0.000000 2.192125 6.124609 7.128490 6.335399 1.018435 2.769348 3.082180 4.174010 4.514632 5.080795 2.104464 3.025893 4.943498 5.535501 3.349043 4.564782 4.375682 5.453118 6.023847 6.562454 3.618233 4.776436 1.749059 0.000000 C13H6Cl3NO 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 0 292.50419999999986 AuxInfo=1/0/N:14,13,17,15,18,16,9,8,12,11,7,6,10,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:24ClClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s7;s4s8s9;s5s6;s1s7;s8;s9;s11;s2s13s15;s12;s3s14s17;s13;s14;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5685509 0.1729811 0.1326289 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= 43758 LenC2= 7456 LenP2D= 24052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.24D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 198 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2007.80429623971 -2007.24414456803 0.560151671682 -2007.54808265361 -0.303938085585 -2007.78842576207 -0.240343108453 -2008.06444791300 -0.276022150928 -2008.06539285937 -0.000944946376 -2008.08143162858 -0.016038769204 -2008.08440809554 -0.002976466964 -2008.08462605331 -0.000217957774 -2008.08463948541 -0.000013432096 -2008.08464512111 -0.000005635698 -2008.08460929723 0.000035823880 -2008.08460935664 -0.000000059415 -2008.08460911231 0.000000244332 -2008.08460957964 -0.000000467333 -2008.08460963029 -0.000000050649 -2008.08460963186 -0.000000001567 -2008.08460963198 -0.000000000120 -2008.08460963204 -0.000000000060 -2008.08460963204 0.000000000002 -2008.08460963 20 2.001199771800e+03 -7.763421871931e+03 2.242777869302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905320. IVT= 161506 IEndB= 161506 NGot= 402653184 MDV= 127856913 LenX= 127856913 LenY= 127809816 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= 23436 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279751302. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.41D-14 1.33D-09 XBig12= 1.29D+03 2.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.41D-14 1.33D-09 XBig12= 2.09D+02 2.18D+00. 72 vectors produced by pass 2 Test12= 1.41D-14 1.33D-09 XBig12= 1.34D+00 1.77D-01. 72 vectors produced by pass 3 Test12= 1.41D-14 1.33D-09 XBig12= 2.62D-03 5.21D-03. 70 vectors produced by pass 4 Test12= 1.41D-14 1.33D-09 XBig12= 8.98D-07 1.16D-04. 23 vectors produced by pass 5 Test12= 1.41D-14 1.33D-09 XBig12= 1.35D-10 1.63D-06. 2 vectors produced by pass 6 Test12= 1.41D-14 1.33D-09 XBig12= 2.36D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 383 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.025 -11.038 211.523 -0.004 0.033 64.196 664.611 -41.841 527.913 -0.029 0.146 95.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539.300S 2018-03-27T17:16:56.000+02:00 -100.73946 -100.72326 -100.71609 -18.77845 -14.03111 -10.00700 -10.00567 -9.99425 -9.99290 -9.98664 -9.97011 -9.95578 -9.94958 -9.94776 -9.94713 -9.93913 -9.93865 -9.93301 -9.21873 -9.20221 -9.19509 -7.04412 -7.03119 -7.03038 -7.02816 -7.02093 -7.01419 -7.01373 -7.00715 -7.00666 -0.96989 -0.87603 -0.85254 -0.82492 -0.81471 -0.80484 -0.76798 -0.73578 -0.70972 -0.70038 -0.67005 -0.64208 -0.59347 -0.57650 -0.55610 -0.52520 -0.51421 -0.48629 -0.48154 -0.45588 -0.45291 -0.43165 -0.42693 -0.41586 -0.41423 -0.41403 -0.39159 -0.37889 -0.37173 -0.36538 -0.36117 -0.35457 -0.34796 -0.33921 -0.32812 -0.30868 -0.30580 -0.28782 -0.28563 -0.28153 -0.26212 -0.25707 -0.23008 -0.22638 -0.20050 -0.14021 -0.08659 -0.06260 -0.05929 -0.03129 -0.02799 -0.02085 -0.00696 0.04794 0.07883 0.09144 0.10479 0.10513 0.10948 0.12556 0.13393 0.14155 0.14858 0.16080 0.17113 0.19432 0.20137 0.21266 0.21641 0.23187 0.23601 0.24287 0.25054 0.25995 0.26536 0.27721 0.27841 0.29545 0.30231 0.31351 0.31657 0.31755 0.33052 0.33724 0.33921 0.35465 0.35720 0.36392 0.36555 0.36918 0.37084 0.38284 0.39460 0.40342 0.41356 0.41773 0.42304 0.42908 0.44855 0.45935 0.46475 0.47617 0.48988 0.50562 0.50733 0.51705 0.52960 0.53238 0.54921 0.55950 0.56911 0.59631 0.60529 0.61531 0.63451 0.65088 0.66493 0.66932 0.68224 0.68693 0.68912 0.69985 0.73913 0.74653 0.76762 0.76973 0.77546 0.80422 0.83366 0.84029 0.85007 0.86810 0.89320 0.91953 0.93425 0.94594 0.96951 0.97828 0.99035 1.03354 1.05726 1.08602 1.09949 1.10973 1.13138 1.15866 1.17492 1.19117 1.21292 1.24031 1.24999 1.29032 1.34854 1.36631 1.43517 1.68984 5.84240 5.85808 5.86327 5.87988 5.88836 5.88972 5.89603 5.89962 5.96895 8.78881 8.83269 8.87173 22.19502 22.41173 22.47456 22.52900 22.54390 22.59770 22.61598 22.66087 22.67428 22.68390 22.71904 22.76273 22.77732 31.48318 41.53502 217.68979 217.74065 217.78932 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 Cl Cl Cl O N C C C C C C C C C C C C C H H H H H H -0.067726 -0.043863 -0.026866 -0.150014 -0.679969 0.179345 0.483842 0.235470 0.169993 -0.340382 0.386762 -0.278462 -0.463772 -0.406355 -0.379714 -0.085737 -0.204486 -0.108849 0.306947 0.310635 0.242790 0.281030 0.318057 0.321324 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 O N C C C C C C C C C C C C C -0.067726 -0.043863 -0.026866 -0.150014 -0.040588 0.179345 0.483842 0.235470 0.169993 -0.340382 0.386762 -0.278462 -0.156824 -0.095721 -0.136924 -0.085737 0.076544 -0.108849 0.00000 -7.46580558e-02 1.91335558e+00 1.59900281e-04 3.33024792e+02 -1.10383394e+01 2.11523252e+02 -3.50238692e-03 3.28727201e-02 6.41958789e+01 -1.9666 -0.0027 -0.0021 0.0014 1.9174 8.9595 27.0266 39.7222 122.8139 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9861 39.7201 122.8138 126.0869 132.0415 181.8432 188.6065 195.6552 200.5077 243.5976 245.0793 297.6733 305.4601 374.7302 376.9236 401.2201 412.4699 438.5126 452.0503 503.7285 519.8884 547.6199 560.5251 566.3736 572.7223 583.2975 613.9339 671.6735 703.1631 761.1137 765.0160 807.5141 820.5165 862.1158 870.9611 889.6495 927.0299 931.1415 972.0217 1031.6987 1043.3822 1086.1815 1113.9503 1141.8757 1173.9657 1220.5121 1246.4697 1311.8012 1340.1622 1374.0570 1415.8981 1427.7766 1458.7129 1468.3998 1545.9934 1575.1071 1603.6301 1613.4370 1631.8173 1658.8467 3148.6212 3172.5627 3180.8751 3181.9636 3512.3467 3667.9687 8.6681 16.0533 11.8690 19.8323 9.2064 18.9563 5.0018 14.9910 4.2304 12.1323 5.8853 11.8567 6.5538 12.4918 4.2714 9.3913 5.4675 1.7963 2.3563 7.3810 4.9063 1.4524 2.2770 4.8079 6.3219 4.7887 7.6939 4.4269 8.0575 5.6075 9.2641 2.8877 10.1005 1.6389 1.4387 1.5398 8.9911 1.7219 7.0105 2.4043 3.6161 1.7524 1.4633 3.4858 3.6374 1.9029 1.6292 2.8921 5.4151 4.7556 3.4886 3.6938 6.7663 5.9075 9.3000 7.3729 8.9136 6.3830 11.7729 1.2108 1.0919 1.0937 1.0941 1.0931 1.0475 1.1018 0.0037 0.0149 0.1055 0.1858 0.0946 0.3693 0.1048 0.3381 0.1002 0.4242 0.2083 0.6190 0.3603 1.0335 0.3575 0.8907 0.5481 0.2035 0.2837 1.1035 0.7813 0.2566 0.4215 0.9087 1.2218 0.9599 1.7086 1.1767 2.3473 1.9139 3.1944 1.1094 4.0065 0.7177 0.6430 0.7181 4.5525 0.8796 3.9026 1.5078 2.3194 1.2181 1.0698 2.6779 2.9536 1.6701 1.4914 2.9322 5.7303 5.2901 4.1206 4.4365 8.4829 7.5048 13.0963 10.7772 13.5055 9.7899 18.4704 1.9631 6.3781 6.4860 6.5221 6.5210 7.6140 8.7335 1.7404 0.0180 0.5099 0.4187 0.0086 0.1237 0.4719 1.0143 0.6870 0.2912 5.3169 2.2570 3.9688 28.0240 8.4980 7.6681 1.8158 8.9318 58.2114 1.7111 22.0911 98.7941 60.8099 19.3832 2.2465 28.9290 22.6661 2.1559 49.1251 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