Gaussian 09 GINC-KIMIK2105 CBGUSER 000125204 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.4714999999999 0 1 AuxInfo=1/0/N:9,10,12,13,11,15,14,16,8,7,2,1,3,6,5,4/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s7;s7;s6;s11;s11;s1s13;s2s12;s3s14s15;s9;s9;s9;s10;s10;s10;s6;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10313.inp" -scrdir="/scratch/" chk=000125204.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125204 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 15 14 15 16 7 24 8 8 11 23 8 9 10 17 18 19 20 21 22 12 13 15 25 14 26 16 16 1.7308 1.7303 1.7383 1.4273 0.9726 1.2294 1.3908 1.4158 1.0169 1.5391 1.5282 1.5272 1.0944 1.0961 1.0963 1.096 1.0946 1.0964 1.3846 1.3848 1.3948 1.0876 1.3949 1.0798 1.395 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 11 4 4 4 8 8 9 5 5 6 7 7 7 17 17 18 7 7 7 20 20 21 6 6 12 11 11 15 11 11 14 1 1 13 2 2 12 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 11 23 23 8 9 10 9 10 10 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 12 13 13 15 25 25 14 26 26 13 16 16 12 16 16 14 15 15 108.2716 127.6615 117.6853 114.652 107.3041 108.082 106.8303 111.8028 111.2327 111.3251 126.4966 120.6924 112.811 112.4991 111.0044 110.5136 108.0918 107.8966 106.5984 111.0911 112.2506 110.6395 108.1784 106.6319 107.8219 119.2647 119.2605 121.4749 119.2604 120.3137 120.4258 119.2681 124.2259 116.506 117.3795 122.6276 119.9929 117.3793 122.6118 120.0089 119.9784 120.0268 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 11 11 23 23 8 8 23 23 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 6 6 13 13 6 6 12 12 11 11 25 25 11 11 26 26 1 1 13 13 2 2 12 12 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 8 9 10 5 7 5 7 12 13 12 13 5 6 5 6 5 6 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 15 25 15 25 14 26 14 26 2 16 2 16 1 16 1 16 3 15 3 15 3 14 3 14 -178.6204 -57.8932 62.0034 0.0532 179.9981 -179.5312 0.4136 -179.8808 0.0849 -0.2857 179.6801 -1.7075 178.344 -120.0515 60.0 114.8052 -65.1433 175.1283 53.8577 -64.2006 -66.9922 171.7372 53.6789 58.1 -63.1706 178.7711 -55.8253 -177.0955 62.4095 -172.6277 66.1022 -54.3929 61.962 -59.3081 -179.8031 179.9667 -0.0355 0.0017 179.9995 -179.9573 0.0551 0.0077 -179.9799 179.9649 -0.0103 -0.0329 179.9919 179.9613 -0.0085 -0.0501 179.98 -0.0503 -179.9682 179.9179 0.0 0.1177 -179.9644 -179.9084 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 156 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= 8256 NPrTT= 40266 LenC2= 6947 LenP2D= 22049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00364 0.00434 0.01317 0.01371 0.01653 0.01699 0.02036 0.02155 0.02156 0.02156 0.02157 0.02185 0.02220 0.02231 0.02280 0.04107 0.04605 0.05253 0.05293 0.05710 0.05755 0.06723 0.07759 0.14015 0.15384 0.15394 0.16002 0.16011 0.16034 0.16080 0.16125 0.16365 0.16580 0.17154 0.17420 0.19659 0.23117 0.23558 0.23831 0.24330 0.25002 0.25025 0.25143 0.26248 0.28043 0.28981 0.30283 0.30555 0.30918 0.32475 0.34092 0.34136 0.34214 0.34287 0.34326 0.34935 0.35489 0.36726 0.39531 0.41999 0.42828 0.44235 0.45064 0.46193 0.46540 0.46708 0.47912 0.51568 0.54004 0.57967 0.90434 RFO step: Lambda=-6.11485865D-08. 1 2 3 0.00199871 0.00000213 0.00000000 0.00000120 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.41895 3.42249 3.39859 2.77628 1.87476 2.37267 2.65592 2.68094 1.93139 2.95324 2.93242 2.93251 2.08985 2.09130 2.08468 2.09124 2.09009 2.08460 2.68318 2.68243 2.65262 2.06900 2.65627 2.06071 2.67394 2.67251 1.88279 2.23543 2.03580 2.01196 1.81749 1.91073 1.90909 1.92914 1.93539 1.95676 2.14901 2.16204 1.97213 1.97544 1.91478 1.91760 1.87100 1.89206 1.89066 1.91332 1.97794 1.91860 1.86868 1.89023 1.89259 2.04924 2.14650 2.08745 2.09316 2.11249 2.07754 2.07679 2.09483 2.11157 2.05032 2.09566 2.13720 2.05650 2.10435 2.12233 2.11979 2.11395 2.04944 -3.13237 -1.06924 1.08119 0.00093 -3.13678 -3.13924 0.00624 -3.13685 0.00511 0.00333 -3.13790 0.02311 -3.12240 -2.02733 1.11034 2.07464 -1.07087 -3.09935 1.09506 -0.98166 -1.10715 3.08726 1.01054 1.06188 -1.02690 -3.10362 -1.08551 3.11122 0.99041 -3.08025 1.11648 -1.00433 1.03739 -1.04906 3.11331 -3.14077 0.00124 0.00047 -3.14071 3.14079 -0.00132 -0.00043 3.14064 -3.14108 -0.00007 0.00010 3.14112 3.14137 -0.00001 0.00031 -3.14108 0.00058 -3.14098 -3.14122 0.00040 -0.00092 3.14064 3.14126 -0.00036 0.00001 0.00001 0.00008 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00008 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00006 0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00007 0.00004 -0.00012 -0.00004 -0.00002 -0.00005 -0.00001 0.00000 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00007 -0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00006 0.00001 -0.00008 0.00012 -0.00004 -0.00052 0.00049 0.00003 0.00002 -0.00004 0.00002 -0.00020 0.00008 -0.00013 0.00020 0.00001 0.00005 -0.00012 0.00017 0.00013 -0.00022 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00025 -0.00035 -0.00026 0.00049 0.00108 0.00030 0.00089 -0.00084 -0.00084 -0.00066 -0.00066 0.00268 0.00208 0.00283 0.00223 0.00282 0.00222 0.00093 0.00075 0.00071 0.00061 0.00043 0.00039 0.00087 0.00069 0.00066 0.00046 0.00072 0.00045 0.00031 0.00056 0.00030 0.00061 0.00086 0.00060 0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00007 0.00006 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00028 -0.00012 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00010 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00003 0.00000 0.00006 -0.00003 -0.00003 0.00008 0.00002 -0.00011 -0.00015 0.00021 -0.00004 -0.00006 -0.00003 0.00009 -0.00018 0.00008 0.00004 0.00000 0.00007 0.00000 0.00000 -0.00001 0.00005 -0.00008 -0.00003 0.00008 -0.00004 0.00006 -0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00010 0.00007 -0.00001 0.00009 -0.00008 0.00001 0.00006 -0.00007 -0.00006 -0.00006 0.00012 0.00103 0.00091 0.00079 0.00028 0.00048 0.00011 0.00031 -0.00076 -0.00083 -0.00060 -0.00066 0.00095 0.00075 0.00095 0.00075 0.00096 0.00076 -0.00028 -0.00022 -0.00029 -0.00025 -0.00020 -0.00026 -0.00012 -0.00007 -0.00013 0.00040 0.00051 0.00039 0.00025 0.00036 0.00024 0.00032 0.00043 0.00031 -0.00008 -0.00013 -0.00002 -0.00006 0.00006 0.00013 0.00000 0.00006 0.00000 0.00003 0.00004 0.00007 -0.00002 0.00002 -0.00009 -0.00005 0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00023 -0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00006 -0.00013 -0.00007 -0.00002 -0.00006 -0.00001 -0.00001 -0.00007 0.00001 -0.00003 -0.00004 -0.00001 -0.00006 -0.00002 -0.00010 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00014 -0.00015 -0.00067 0.00070 -0.00002 -0.00004 -0.00007 0.00011 -0.00038 0.00016 -0.00009 0.00020 0.00008 0.00005 -0.00012 0.00016 0.00018 -0.00031 -0.00005 0.00011 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00012 0.00008 -0.00001 0.00007 -0.00005 0.00002 0.00003 -0.00004 -0.00004 -0.00004 0.00008 0.00127 0.00056 0.00054 0.00077 0.00156 0.00041 0.00120 -0.00161 -0.00167 -0.00125 -0.00132 0.00363 0.00283 0.00378 0.00298 0.00378 0.00299 0.00064 0.00052 0.00042 0.00035 0.00023 0.00013 0.00075 0.00063 0.00053 0.00086 0.00123 0.00084 0.00056 0.00093 0.00054 0.00093 0.00129 0.00090 -0.00005 -0.00015 0.00002 -0.00008 0.00003 0.00012 -0.00004 0.00005 -0.00004 0.00001 0.00006 0.00011 -0.00005 0.00002 -0.00013 -0.00006 0.00008 0.00008 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 3.41894 3.42250 3.39882 2.77622 1.87476 2.37267 2.65591 2.68090 1.93136 2.95327 2.93248 2.93237 2.08979 2.09128 2.08461 2.09123 2.09008 2.08452 2.68319 2.68240 2.65258 2.06899 2.65621 2.06069 2.67385 2.67247 1.88282 2.23542 2.03583 2.01194 1.81749 1.91087 1.90893 1.92847 1.93609 1.95675 2.14897 2.16197 1.97224 1.97506 1.91494 1.91750 1.87120 1.89214 1.89071 1.91320 1.97810 1.91878 1.86837 1.89018 1.89270 2.04923 2.14653 2.08742 2.09316 2.11248 2.07755 2.07683 2.09471 2.11165 2.05031 2.09573 2.13714 2.05652 2.10438 2.12229 2.11975 2.11391 2.04953 -3.13110 -1.06867 1.08173 0.00170 -3.13522 -3.13883 0.00744 -3.13846 0.00343 0.00208 -3.13921 0.02674 -3.11957 -2.02355 1.11333 2.07842 -1.06789 -3.09870 1.09558 -0.98124 -1.10680 3.08749 1.01067 1.06263 -1.02628 -3.10310 -1.08464 3.11245 0.99125 -3.07968 1.11741 -1.00379 1.03832 -1.04777 3.11421 -3.14082 0.00109 0.00049 -3.14079 3.14083 -0.00121 -0.00046 3.14069 -3.14112 -0.00005 0.00017 3.14123 3.14132 0.00001 0.00017 -3.14114 0.00067 -3.14089 -3.14121 0.00041 -0.00090 3.14066 3.14124 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.009239 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231684e-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 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 15 14 15 16 7 24 8 8 11 23 8 9 10 17 18 19 20 21 22 12 13 15 25 14 26 16 16 1.8092 1.8111 1.7985 1.4691 0.9921 1.2556 1.4055 1.4187 1.022 1.5628 1.5518 1.5518 1.1059 1.1067 1.1032 1.1066 1.106 1.1031 1.4199 1.4195 1.4037 1.0949 1.4056 1.0905 1.415 1.4142 -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 = -0.0001|-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 7 8 8 11 4 4 4 8 8 9 5 5 6 7 7 7 17 17 18 7 7 7 20 20 21 6 6 12 11 11 15 11 11 14 1 1 13 2 2 12 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 11 23 23 8 9 10 9 10 10 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 12 13 13 15 25 25 14 26 26 13 16 16 12 16 16 14 15 15 107.8762 128.0805 116.6428 115.2767 104.1345 109.4765 109.3827 110.5318 110.8899 112.1143 123.129 123.8758 112.9948 113.1841 109.709 109.8703 107.2004 108.407 108.3269 109.6252 113.3279 109.9279 107.0675 108.3023 108.4372 117.4128 122.9852 119.6019 119.9293 121.0367 119.034 118.9911 120.0251 120.9838 117.4749 120.0727 122.4523 117.8288 120.5704 121.6008 121.455 121.1205 117.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 11 11 23 23 8 8 23 23 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 6 6 13 13 6 6 12 12 11 11 25 25 11 11 26 26 1 1 13 13 2 2 12 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 8 9 10 5 7 5 7 12 13 12 13 5 6 5 6 5 6 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 15 25 15 25 14 26 14 26 2 16 2 16 1 16 1 16 3 15 3 15 3 14 3 -179.4717 -61.2628 61.9477 0.0532 -179.7242 -179.865 0.3576 -179.7283 0.2927 0.1909 -179.7882 1.3242 -178.9004 -116.1574 63.618 118.8681 -61.3565 -177.5795 62.7422 -56.2451 -63.4349 176.8868 57.8995 60.8411 -58.8372 -177.8245 -62.1949 178.2598 56.7461 -176.4851 63.9696 -57.5441 59.4383 -60.107 178.3793 -179.9529 0.0711 0.0268 -179.9492 179.9541 -0.0758 -0.0244 179.9457 -179.9707 -0.0038 0.0058 179.9727 179.9873 -0.0008 0.0175 -179.9706 0.0334 -179.9647 -179.9788 0.0231 -0.0529 179.9452 179.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.4714999999999 AuxInfo=1/0/N:9,10,12,13,11,15,14,16,8,7,2,1,3,6,5,4/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s7;s7;s6;s11;s11;s1s13;s2s12;s3s14s15;s9;s9;s9;s10;s10;s10;s6;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489487 0.000000 3.197109 3.197697 0.000000 7.426976 8.727673 9.221126 0.000000 4.819680 6.949519 6.830335 2.609313 0.000000 5.087593 5.086997 5.923385 3.641052 2.340863 0.000000 6.927568 7.466078 8.290912 1.427297 2.410734 2.441897 0.000000 5.390043 6.413618 6.861928 2.390128 1.229371 1.390814 1.539070 0.000000 7.652964 7.563835 8.716310 2.393007 3.479758 2.972938 1.528180 2.539917 0.000000 7.636338 7.624877 8.737343 2.373162 3.435618 3.009975 1.527232 2.530550 2.522944 0.000000 3.969789 3.969031 4.507558 4.902165 2.990017 1.415827 3.819196 2.518972 4.301221 4.331609 0.000000 4.519597 2.675627 4.016880 6.056619 4.357436 2.416298 4.826120 3.740244 5.069549 5.122291 1.384647 0.000000 2.676188 4.518798 4.016425 5.237569 2.820048 2.416356 4.458420 2.944407 5.127605 5.129791 1.384775 2.416012 0.000000 1.730787 4.031782 2.718621 6.622369 4.143758 3.690964 5.846600 4.338698 6.451628 6.456117 2.398360 2.789933 1.394913 0.000000 4.032420 1.730261 2.719280 7.287280 5.310758 3.690733 6.131462 4.913528 6.405384 6.450041 2.398056 1.394798 2.789651 2.416095 0.000000 2.746837 2.746165 1.738300 7.529492 5.224696 4.185086 6.560664 5.153802 6.999472 7.023276 2.769259 2.416122 2.416020 1.394966 1.394974 0.000000 7.662049 6.822778 8.315091 3.362885 3.992588 2.772031 2.193854 2.877184 1.094391 2.790669 3.998556 4.490272 5.050548 6.285044 5.844115 6.620052 0.000000 8.713952 8.540087 9.801692 2.615150 4.351535 4.011966 2.176561 3.492332 1.096053 2.808861 5.369101 6.093673 6.200649 7.536795 7.448841 8.082253 1.773138 0.000000 7.407123 7.695598 8.611240 2.688903 3.429147 3.248155 2.170555 2.743768 1.096276 3.476888 4.400717 5.236427 5.049361 6.324148 6.474272 6.943038 1.771124 1.757738 0.000000 8.701703 8.587424 9.818170 2.606608 4.321242 4.036568 2.176801 3.487007 2.800194 1.096042 5.390866 6.132312 6.202804 7.540612 7.482615 8.100566 3.158941 2.641459 3.805744 0.000000 7.625185 6.878617 8.319361 3.347159 3.938637 2.797572 2.190152 2.855255 2.796062 1.094649 4.014955 4.536159 5.034131 6.270626 5.878220 6.627727 2.618027 3.184809 3.798368 1.774309 0.000000 7.392349 7.816151 8.665401 2.652431 3.360070 3.321000 2.171383 2.739161 3.478272 1.096377 4.468145 5.341129 5.068780 6.348319 6.567744 7.001673 3.800942 3.808252 4.317073 1.758193 1.770573 0.000000 5.968703 5.047057 6.414581 3.899122 3.209134 1.016876 2.513966 2.069444 2.713667 2.783127 2.059038 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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0.72824 0.68052 0.92271 0.90994 0.89735 0.22486 0.19695 0.16163 1.17422 0.81425 0.72860 0.67783 0.92133 0.91662 0.89120 0.22309 0.20892 0.15072 1.17432 0.81405 0.77025 0.22732 0.82698 0.96558 0.81986 -0.12318 -0.31964 0.19197 1.17423 0.81405 0.74236 0.53415 0.90571 0.93979 0.82628 0.16037 0.18421 0.24278 1.17425 0.81398 0.74958 0.53242 0.92290 0.95627 0.78979 -0.00783 0.17846 0.21042 1.17433 0.81386 0.74054 0.66861 0.95002 0.81385 0.84074 -0.00567 -0.11574 0.24934 1.17432 0.81392 0.74356 0.62687 0.90512 0.85040 0.85295 0.00370 -0.11975 0.24122 1.17428 0.81390 0.73490 0.66192 0.80205 0.93230 0.88546 -0.03670 -0.09453 0.23917 0.51642 0.29158 0.51295 0.26859 0.51018 0.22582 0.51310 0.26917 0.51611 0.29292 0.50999 0.22487 0.49993 0.19566 0.49872 0.16235 0.51419 0.22646 0.50304 0.15127 4.0571 -5.5173 0.0063 6.8485 -108.8610 -118.0018 -114.2975 -15.0057 -0.0782 0.1339 4.8591 -4.2818 -0.5774 -15.0057 -0.0782 0.1339 323.0515 -14.2262 -0.4611 50.5818 -41.9345 -1.1421 67.9854 2.9131 -0.0030 0.5637 -6097.3647 -1670.5328 -281.6471 -109.2443 -8.7675 12.0737 -0.0689 -0.5567 0.6306 -1479.8989 -1164.9780 -339.5264 2.0556 0.0274 16.9494 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 0 272.4714999999999 AuxInfo=1/0/N:9,10,12,13,11,15,14,16,8,7,2,1,3,6,5,4/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s7;s7;s6;s11;s11;s1s13;s2s12;s3s14s15;s9;s9;s9;s10;s10;s10;s6;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.602661 0.000000 3.260231 3.264928 0.000000 7.659276 8.849664 9.423832 0.000000 5.012246 7.057272 7.003316 2.649264 0.000000 5.248168 5.178055 6.068934 3.673286 2.341058 0.000000 7.179978 7.568097 8.492452 1.469145 2.491213 2.476618 0.000000 5.617317 6.534655 7.061368 2.392076 1.255561 1.405450 1.562786 0.000000 7.858988 7.670609 8.891143 2.467108 3.523152 3.028113 1.551769 2.559565 0.000000 7.880511 7.641050 8.889194 2.465718 3.546488 3.013400 1.551815 2.565136 2.574717 0.000000 4.084033 4.094952 4.651755 4.927645 2.967369 1.418691 3.858399 2.539198 4.350083 4.341721 0.000000 4.611037 2.761180 4.118647 6.098442 4.366451 2.425604 4.860843 3.773661 5.120666 5.097072 1.419876 0.000000 2.756037 4.632065 4.130144 5.343377 2.874484 2.494060 4.593568 3.059496 5.242000 5.251961 1.419481 2.454009 0.000000 1.809232 4.104722 2.809364 6.745548 4.230540 3.756185 5.982401 4.460577 6.557822 6.566339 2.434105 2.802140 1.405640 0.000000 4.098352 1.811106 2.804209 7.351763 5.346398 3.717767 6.189956 4.974571 6.465440 6.447745 2.444437 1.403707 2.821468 2.417769 0.000000 2.800212 2.808117 1.798454 7.663717 5.325453 4.270660 6.697993 5.286566 7.118589 7.114990 2.853301 2.459857 2.472361 1.414990 1.414233 0.000000 7.781929 6.872159 8.406770 3.449784 3.996750 2.798309 2.232090 2.876134 1.105903 2.878871 4.005926 4.496932 5.103604 6.313987 5.845139 6.664965 0.000000 8.944618 8.594144 9.962919 2.741071 4.435826 4.045851 2.188836 3.519731 1.106671 2.810356 5.403014 6.109037 6.322385 7.647733 7.477095 8.187733 1.780891 0.000000 7.646826 7.923046 8.871219 2.690300 3.450758 3.366912 2.188298 2.780165 1.103163 3.525459 4.519843 5.386966 5.207208 6.489273 6.634997 7.144299 1.791773 1.791492 0.000000 8.962814 8.573207 9.963633 2.733628 4.451238 4.037138 2.187768 3.522843 2.813850 1.106636 5.398549 6.093492 6.331032 7.655867 7.465719 8.187013 3.213351 2.595740 3.809349 0.000000 7.816877 6.844709 8.415293 3.450103 4.027481 2.790523 2.233997 2.889493 2.875441 1.106026 4.006514 4.477241 5.125672 6.334763 5.833706 6.671545 2.740086 3.199547 3.891738 1.779438 0.000000 7.677563 7.865092 8.859100 2.693319 3.488655 3.337642 2.189046 2.785242 3.526025 1.103121 4.498320 5.340129 5.217095 6.496159 6.596700 7.129586 3.891621 3.810147 4.355417 1.791152 1.792180 0.000000 6.117265 5.108384 6.535736 3.937057 3.219232 1.022047 2.529373 2.075606 2.778887 2.741393 2.072561 2.531239 3.373199 4.506657 3.931344 4.767460 2.254927 3.680821 3.355247 3.657315 2.212213 3.295571 0.000000 8.645708 9.573770 10.331382 0.992080 3.638944 4.440844 2.009330 3.270342 2.636762 2.640542 5.767979 6.852685 6.285460 7.690732 8.156023 8.555950 3.666663 2.486716 2.963366 2.483947 3.667609 2.976348 4.529815 0.000000 5.705824 2.854245 4.962844 6.206491 4.898441 2.657033 4.836059 4.060535 4.916409 4.877222 2.194954 1.094868 3.454164 3.896795 2.158914 3.440219 4.123776 5.796352 5.331068 5.768944 4.080713 5.260978 2.314919 6.841836 0.000000 2.880789 5.722493 4.987065 4.793096 2.163102 2.748522 4.327104 2.772470 5.120779 5.143174 2.180175 3.443400 1.090480 2.177878 3.911948 3.459035 5.214269 6.172222 4.985957 6.189531 5.248775 5.019242 3.751888 5.774525 4.360312 0.000000 0.6410191 0.1778817 0.1437177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 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 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= 8256 NPrTT= 40266 LenC2= 6897 LenP2D= 21815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1971.04093075675 -1970.41957365397 0.621357102785 -1971.06863786479 -0.649064210821 -1971.31540583628 -0.246767971490 -1971.37974825204 -0.064342415760 -1971.40634877518 -0.026600523145 -1971.41145080976 -0.005102034582 -1971.41233123034 -0.000880420571 -1971.41240242962 -0.000071199283 -1971.41240652743 -0.000004097816 -1971.41268426342 -0.000277735983 -1971.41268391210 0.000000351322 -1971.41268434489 -0.000000432791 -1971.41268479156 -0.000000446677 -1971.41268484532 -0.000000053755 -1971.41268484955 -0.000000004232 -1971.41268484973 -0.000000000176 -1971.41268484970 0.000000000025 -1971.41268484975 -0.000000000048 -1971.41268485 19 1.965912805907e+03 -7.497461025458e+03 2.141265831156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59619888e+00 -2.17068863e+00 2.46169873e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014169207 0.031432781 -0.000042410 -0.023900898 -0.027499678 0.000090369 -0.033611789 0.004579231 0.000029471 -0.002868040 0.033694081 -0.002940720 -0.013301141 0.037590321 0.000088851 -0.007581344 -0.007036550 0.000438596 0.008183876 -0.016117044 0.002047231 0.017102543 -0.024891030 -0.000747576 -0.005948110 -0.003420472 -0.009514367 -0.007200167 -0.006086325 0.010745523 0.032379938 0.006946069 0.000140096 -0.003809305 -0.014578376 0.000023350 -0.015186082 0.023743194 -0.000118791 0.016830317 -0.021488960 -0.000005542 0.022896318 0.009835759 -0.000088410 -0.002162754 0.000383335 0.000062973 -0.002556032 -0.007601669 -0.001664881 0.005911222 -0.003528720 0.002433379 -0.001730125 0.003337958 -0.003947686 0.005789545 -0.003628565 -0.002367452 -0.002746396 -0.007507567 0.002651584 -0.001586880 0.003974573 0.003099068 0.004109701 -0.002977936 -0.000183726 0.014964627 -0.004421812 -0.000252073 -0.000317804 -0.005249490 0.000001642 0.010507991 0.000516892 0.000021499 0.037590321 0.012557442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1971.43093619422 -1971.43095419356 -0.000017999339 -1971.43095424208 -0.000000048517 -1971.43095426463 -0.000000022549 -1971.43095427447 -0.000000009839 -1971.43095427595 -0.000000001483 -1971.43095427600 -0.000000000054 -1971.43095427604 -0.000000000036 -1971.43095427602 0.000000000020 -1971.43095428 9 1.964762165176e+03 -7.439618481781e+03 2.113088924512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.01997 -1.32964 0.07722 -0.00416 0.02839 1.73998 0.00252 0.42829 -0.02722 0.94324 -1.38230 0.02566 -0.29189 0.00497 -0.10292 -0.03341 0.27651 -0.72819 0.25232 -0.16683 -0.35232 -0.81974 -0.43857 -0.41034 -0.38266 -0.42860 1.05701 -1.30670 -0.00365 0.02543 -0.03110 -0.91867 -0.22196 -0.49599 -0.03215 -0.12362 -0.90470 0.37477 -1.67059 -4.23632 -1.56585 1.45974 -0.65719 -0.03575 -0.00014 0.00020 -0.00668 -0.00005 0.02761 0.05372 0.08836 0.08425 -0.20659 0.17582 0.09986 -0.10617 -0.02071 -0.12501 0.18421 -0.06671 0.00174 0.04166 0.02467 0.05150 -0.08244 -0.04255 -0.02303 -0.05638 -0.04270 0.03732 0.01792 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22400 0.97493 1.00973 1.09457 0.92296 1.80120 1.78361 1.80241 0.22713 0.22878 0.22771 0.90714 0.68032 0.91510 0.89799 0.58986 0.96734 0.74384 1.22400 0.97487 1.00987 1.09355 0.92339 1.79666 1.78805 1.80256 0.22753 0.22842 0.22770 0.84865 0.73709 0.91683 0.82369 0.67017 0.97028 0.74385 1.22399 0.97499 1.00957 1.09669 0.91447 1.78072 1.80387 1.80255 0.22900 0.22680 0.22760 0.64372 0.94294 0.91798 0.53405 0.92331 0.96159 1.13240 0.85937 0.95019 0.92910 0.96828 1.09793 1.36021 0.19840 0.38351 0.53739 1.13253 0.85915 0.97818 0.85825 1.32271 1.04744 1.00510 0.42007 0.20456 0.36440 1.15913 0.83110 0.82093 0.75944 0.96275 0.98977 1.17042 0.12828 0.16857 0.48545 1.17449 0.81391 0.74055 0.50954 0.81201 0.79456 0.89169 0.13072 0.03009 0.00138 1.17456 0.81399 0.78835 0.27260 0.88874 0.85075 0.73188 0.08669 0.04350 0.16845 1.17426 0.81430 0.72669 0.69173 0.91725 0.90725 0.88429 0.22134 0.20330 0.15466 1.17426 0.81430 0.72668 0.69210 0.91721 0.90788 0.88357 0.22166 0.20408 0.15373 1.17438 0.81412 0.76741 0.28034 0.81854 0.94815 0.80906 -0.11436 -0.28671 0.19816 1.17428 0.81408 0.74353 0.54809 0.89529 0.93082 0.81937 0.15065 0.18062 0.24968 1.17431 0.81403 0.74964 0.54897 0.91156 0.94204 0.78575 0.01369 0.17143 0.21592 1.17445 0.81389 0.74065 0.69197 0.92788 0.78406 0.83291 -0.07145 -0.09903 0.24953 1.17445 0.81395 0.74299 0.65174 0.89088 0.81502 0.84143 -0.03578 -0.12148 0.24182 1.17437 0.81397 0.73107 0.70007 0.77972 0.91580 0.87341 -0.02842 -0.06757 0.24191 0.51065 0.29334 0.50867 0.27383 0.50647 0.22932 0.50862 0.27341 0.51096 0.29478 0.50653 0.22930 0.49739 0.19659 0.48955 0.17218 0.51033 0.23478 0.49747 0.16126 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 O O N C C C C C C C C C C H H H H H H H H H H 0.001386 -0.007165 0.042297 -0.416786 -0.192393 -0.475844 0.101060 0.180489 -0.695048 -0.695451 0.590907 -0.506425 -0.327339 -0.044880 -0.015025 -0.134342 0.196007 0.217502 0.264204 0.217974 0.194261 0.264163 0.306012 0.338276 0.254890 0.341270 0.00000 1.91730759e+00 -2.21419265e+00 4.04475570e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8733 -5.6279 0.1028 7.4453 -108.7356 -119.3315 -114.8617 -15.5123 0.2188 0.0280 5.5740 -5.0219 -0.5521 -15.5123 0.2188 0.0280 347.2947 -14.5871 -0.7085 59.4136 -42.1215 0.0615 73.4620 2.7711 0.3428 -0.0048 -6328.9095 -1751.6591 -289.8631 -106.8791 4.8170 15.3614 23.5259 3.5568 26.0194 -1543.4966 -1217.1927 -353.5545 9.3532 2.0649 19.1544 0 -1971.4309543 3.197E-9 3.047E-5 4.1441208,-3.73364,-0.4104807,-11.5330442,0.1626702,0.0207841 C01 [X(C10H10Cl3N1O2)] 1.9173076 -2.2141926 0.0404476 @ 0.000005141 0.000016666 -0.000000633 -0.000000434 -0.000014571 -0.000002681 -0.000078475 0.000006100 -0.000002794 -0.000001816 -0.000047598 0.000033158 0.000014435 -0.000025342 -0.000005786 -0.000013342 -0.000001679 0.000009894 0.000002500 0.000036908 0.000010823 -0.000017167 -0.000008097 -0.000012874 -0.000006314 0.000012484 -0.000028170 0.000001480 0.000025604 0.000014914 0.000038312 0.000016909 -0.000016214 -0.000035694 -0.000023367 -0.000004901 -0.000059407 0.000014495 0.000011689 -0.000034618 -0.000074321 0.000000383 -0.000010855 0.000044509 -0.000001510 0.000186597 0.000004773 -0.000003436 0.000012815 0.000017807 0.000018238 -0.000010865 0.000001861 -0.000006038 0.000008470 -0.000013854 0.000029661 -0.000015501 0.000002445 0.000006616 0.000017033 0.000007794 -0.000009578 0.000009095 -0.000016767 -0.000026902 -0.000010023 0.000014789 0.000009826 -0.000012868 0.000013868 -0.000014930 0.000004220 0.000013977 -0.000005739 0.000007281 -0.000025395 -0.000003016 272.4714999999999 AuxInfo=1/0/N:9,10,12,13,11,15,14,16,8,7,2,1,3,6,5,4/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s7;s7;s6;s11;s11;s1s13;s2s12;s3s14s15;s9;s9;s9;s10;s10;s10;s6;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000125204 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.4714999999999 0 1 AuxInfo=1/0/N:9,10,12,13,11,15,14,16,8,7,2,1,3,6,5,4/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s7;s7;s6;s11;s11;s1s13;s2s12;s3s14s15;s9;s9;s9;s10;s10;s10;s6;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20417.inp" -scrdir="/scratch/" chk=000125204-Freq.chk nprocshared=8 mem=21GB #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 000125204 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000183 0.000041 0.093317 0.032261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.312413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.3364065712 204 460 204 72 72 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 0 272.4714999999999 AuxInfo=1/0/N:9,10,12,13,11,15,14,16,8,7,2,1,3,6,5,4/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s7;s7;s6;s11;s11;s1s13;s2s12;s3s14s15;s9;s9;s9;s10;s10;s10;s6;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.602661 0.000000 3.260231 3.264928 0.000000 7.659277 8.849664 9.423832 0.000000 5.012246 7.057272 7.003316 2.649264 0.000000 5.248168 5.178056 6.068934 3.673286 2.341058 0.000000 7.179979 7.568097 8.492453 1.469146 2.491213 2.476618 0.000000 5.617318 6.534656 7.061368 2.392076 1.255561 1.405450 1.562786 0.000000 7.858988 7.670608 8.891143 2.467108 3.523151 3.028112 1.551769 2.559564 0.000000 7.880512 7.641051 8.889194 2.465718 3.546488 3.013400 1.551815 2.565136 2.574718 0.000000 4.084033 4.094952 4.651755 4.927645 2.967369 1.418692 3.858399 2.539198 4.350083 4.341722 0.000000 4.611037 2.761180 4.118647 6.098443 4.366452 2.425605 4.860844 3.773661 5.120666 5.097073 1.419876 0.000000 2.756038 4.632065 4.130144 5.343377 2.874484 2.494060 4.593568 3.059496 5.242000 5.251962 1.419481 2.454009 0.000000 1.809232 4.104723 2.809364 6.745548 4.230540 3.756185 5.982402 4.460578 6.557822 6.566339 2.434105 2.802140 1.405640 0.000000 4.098351 1.811106 2.804208 7.351764 5.346398 3.717768 6.189956 4.974571 6.465440 6.447746 2.444437 1.403707 2.821468 2.417770 0.000000 2.800212 2.808117 1.798454 7.663718 5.325453 4.270661 6.697994 5.286566 7.118589 7.114990 2.853302 2.459857 2.472362 1.414991 1.414233 0.000000 7.781929 6.872159 8.406770 3.449785 3.996750 2.798309 2.232090 2.876134 1.105903 2.878871 4.005927 4.496933 5.103603 6.313987 5.845139 6.664965 0.000000 8.944618 8.594144 9.962919 2.741071 4.435826 4.045850 2.188835 3.519730 1.106671 2.810356 5.403014 6.109037 6.322385 7.647733 7.477095 8.187733 1.780891 0.000000 7.646826 7.923046 8.871219 2.690300 3.450758 3.366911 2.188299 2.780165 1.103163 3.525460 4.519843 5.386967 5.207207 6.489273 6.634998 7.144300 1.791774 1.791492 0.000000 8.962814 8.573206 9.963632 2.733627 4.451237 4.037137 2.187767 3.522842 2.813850 1.106635 5.398548 6.093492 6.331031 7.655867 7.465719 8.187012 3.213351 2.595740 3.809349 0.000000 7.816878 6.844710 8.415293 3.450102 4.027481 2.790523 2.233997 2.889492 2.875440 1.106026 4.006515 4.477241 5.125672 6.334763 5.833707 6.671546 2.740086 3.199546 3.891738 1.779438 0.000000 7.677563 7.865093 8.859100 2.693318 3.488655 3.337642 2.189045 2.785242 3.526025 1.103121 4.498320 5.340129 5.217095 6.496159 6.596701 7.129586 3.891621 3.810146 4.355417 1.791151 1.792180 0.000000 6.117266 5.108384 6.535736 3.937057 3.219232 1.022046 2.529373 2.075606 2.778887 2.741393 2.072561 2.531240 3.373199 4.506657 3.931344 4.767460 2.254927 3.680821 3.355247 3.657315 2.212214 3.295571 0.000000 8.645709 9.573770 10.331382 0.992080 3.638944 4.440843 2.009330 3.270341 2.636761 2.640542 5.767979 6.852685 6.285460 7.690731 8.156023 8.555950 3.666663 2.486715 2.963366 2.483947 3.667608 2.976347 4.529815 0.000000 5.705824 2.854245 4.962844 6.206491 4.898441 2.657034 4.836059 4.060535 4.916409 4.877222 2.194954 1.094869 3.454164 3.896796 2.158914 3.440219 4.123776 5.796352 5.331069 5.768944 4.080713 5.260979 2.314919 6.841836 0.000000 2.880789 5.722494 4.987065 4.793096 2.163101 2.748522 4.327104 2.772470 5.120779 5.143174 2.180175 3.443401 1.090481 2.177878 3.911948 3.459036 5.214268 6.172222 4.985957 6.189531 5.248774 5.019242 3.751888 5.774524 4.360313 0.000000 C10H10Cl3NO2 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 0 272.4714999999999 AuxInfo=1/0/N:9,10,12,13,11,15,14,16,8,7,2,1,3,6,5,4/E:(1,2)(3,4)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClClOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s7;s7;s6;s11;s11;s1s13;s2s12;s3s14s15;s9;s9;s9;s10;s10;s10;s6;s4;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6410191 0.1778817 0.1437177 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= 8256 NPrTT= 40266 LenC2= 6897 LenP2D= 21815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1971.08222948410 -1970.41604324835 0.666186235753 -1971.08854331153 -0.672500063185 -1971.34801097570 -0.259467664172 -1971.40548164357 -0.057470667864 -1971.42726675643 -0.021785112860 -1971.42980305246 -0.002536296033 -1971.43053191102 -0.000728858558 -1971.43064288226 -0.000110971237 -1971.43065147054 -0.000008588280 -1971.43065338875 -0.000001918216 -1971.43094785349 -0.000294464740 -1971.43094768089 0.000000172598 -1971.43094792775 -0.000000246851 -1971.43094833092 -0.000000403179 -1971.43094837111 -0.000000040186 -1971.43094837438 -0.000000003270 -1971.43094837442 -0.000000000037 -1971.43094837446 -0.000000000047 -1971.43094837444 0.000000000026 -1971.43094837 20 1.964762190058e+03 -7.439618455422e+03 2.113088910418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078603. IVT= 146638 IEndB= 146638 NGot= 2818572288 MDV= 2599801146 LenX= 2599801146 LenY= 2599759089 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939913. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 4.20D+02 1.45D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 9.80D+01 2.69D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 7.43D-01 1.48D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.86D-03 5.36D-03. 62 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 5.34D-07 7.62D-05. 14 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 6.09D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 1.08D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.524 -1.053 167.511 0.047 -0.047 76.493 379.176 -12.965 346.890 0.325 -0.531 110.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.400S 2017-07-18T08:59:27.000+02:00 -100.72405 -100.72148 -100.71665 -18.77474 -18.76021 -14.06887 -10.02669 -9.99755 -9.99623 -9.99337 -9.99298 -9.99067 -9.94576 -9.93284 -9.91954 -9.91909 -9.20298 -9.20031 -9.19556 -7.02920 -7.02678 -7.02182 -7.01486 -7.01428 -7.01217 -7.01136 -7.00753 -7.00675 -0.98075 -0.94527 -0.89216 -0.85318 -0.80935 -0.78791 -0.76916 -0.73723 -0.69164 -0.68842 -0.65607 -0.61922 -0.58571 -0.57541 -0.54197 -0.51076 -0.46797 -0.45984 -0.45538 -0.44194 -0.42914 -0.41891 -0.41140 -0.40342 -0.39032 -0.38867 -0.38621 -0.37764 -0.36454 -0.35788 -0.35434 -0.34039 -0.32913 -0.31903 -0.29704 -0.29674 -0.29425 -0.28685 -0.26620 -0.26531 -0.23815 -0.23756 -0.22289 -0.21758 -0.07789 -0.07198 -0.07029 -0.02937 -0.00846 0.00379 0.01375 0.04214 0.07055 0.07120 0.09358 0.09545 0.10126 0.10674 0.12379 0.14262 0.14886 0.15367 0.16070 0.16205 0.18126 0.18467 0.19166 0.22018 0.22326 0.24127 0.24481 0.24891 0.25783 0.26803 0.27294 0.28407 0.30643 0.30759 0.32302 0.32354 0.33409 0.33885 0.34406 0.34915 0.35313 0.36277 0.37111 0.37779 0.38087 0.39179 0.39580 0.43181 0.43300 0.45219 0.47435 0.48132 0.48722 0.49790 0.50136 0.52401 0.52570 0.54739 0.59139 0.59301 0.61108 0.61637 0.63198 0.64629 0.65350 0.67290 0.68673 0.68953 0.70995 0.71837 0.72392 0.74557 0.76938 0.78158 0.82391 0.83451 0.84085 0.87658 0.87685 0.89108 0.91414 0.91718 0.92177 0.96149 0.96709 0.98355 1.02789 1.03169 1.04299 1.08015 1.08371 1.08977 1.11192 1.15021 1.16719 1.20537 1.21768 1.23331 1.24626 1.30502 1.39175 1.45169 1.66658 1.74146 5.83113 5.83574 5.86452 5.86756 5.88580 5.89363 5.89931 5.91251 5.97158 8.69521 8.85321 8.92536 22.22714 22.41516 22.51706 22.52660 22.55979 22.58537 22.61489 22.61959 22.66472 22.75347 31.48677 41.50691 41.54468 217.58469 217.76514 217.84061 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 O O N C C C C C C C C C C H H H H H H H H H H 0.001380 -0.007167 0.042306 -0.416794 -0.192416 -0.475840 0.101077 0.180502 -0.695044 -0.695432 0.590976 -0.506416 -0.327400 -0.044891 -0.015015 -0.134356 0.196007 0.217497 0.264199 0.217969 0.194253 0.264158 0.306009 0.338273 0.254892 0.341270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N C C C C C C C C C C 0.001380 -0.007167 0.042306 -0.078521 -0.192416 -0.169831 0.101077 0.180502 -0.017341 -0.019052 0.590976 -0.251523 0.013870 -0.044891 -0.015015 -0.134356 0.00000 -1.94851218e+00 -2.18695722e+00 3.21884088e-02 2.32523834e+02 -1.05325659e+00 1.67510803e+02 4.67015177e-02 -4.66421444e-02 7.64934836e+01 -5.5208 -0.0008 0.0006 0.0018 3.9972 6.7700 29.4980 47.4860 55.7376 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 28.1852 47.0067 55.7158 78.5513 84.7398 163.3383 164.9279 191.1172 201.1230 201.1972 214.4117 229.7669 241.8699 256.0104 268.6851 309.0398 331.3989 341.6116 351.5850 413.6241 416.7814 437.1439 493.4094 503.4754 510.1363 584.0787 592.3940 636.2142 662.4010 695.0191 718.4332 756.2699 810.4793 853.2952 897.5800 910.3375 911.8433 917.9044 948.3644 1000.0215 1001.7358 1075.1938 1140.5010 1160.8378 1172.1817 1175.8308 1192.7311 1267.1502 1319.3113 1342.7947 1386.0526 1386.7714 1406.4843 1439.6943 1453.9465 1464.8875 1473.8892 1474.7245 1492.5916 1570.4544 1599.0532 1641.6734 2976.9267 2980.3867 3061.7506 3069.5697 3097.5234 3100.4104 3150.1949 3199.9401 3536.1911 3550.8901 3.9168 6.3228 9.6021 13.7502 7.6114 4.9132 7.5023 13.1507 5.1392 9.7242 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