Gaussian 09 GINC-KIMIK2119 CBGUSER 000116994 EM64L-G09RevD.01 28-Aug-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 183.57009999999997 0 1 AuxInfo=1/0/N:12,4,3,5,10,11,8,6,7,9,13,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s6;s7;s8;s9s10;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31694.inp" -scrdir="/scratch/" chk=000116994.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 000116994 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 4 6 14 15 5 16 17 7 18 19 7 8 9 10 12 11 13 11 20 21 22 23 24 1.7729 1.2491 1.5361 1.4961 1.0935 1.0947 1.5361 1.0945 1.0992 1.4961 1.0948 1.0935 1.3997 1.3845 1.3846 1.3966 1.4891 1.3964 1.4539 1.404 1.0874 1.0868 1.0951 1.0948 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 6 6 14 3 3 3 5 5 16 4 4 4 7 7 18 3 3 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 8 8 8 22 22 23 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 6 14 15 14 15 15 5 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 9 9 10 12 12 11 13 13 11 20 20 10 21 21 22 23 24 23 24 24 2 9 9 101.1484 111.0445 111.1387 112.9279 110.1771 110.1366 106.7372 112.4291 109.0379 112.4409 109.0699 107.0661 101.1456 110.9272 110.3808 110.4108 113.2201 110.4449 110.8632 128.0334 121.065 110.8669 128.0449 121.0501 118.272 121.551 120.1768 118.2841 121.6458 120.0694 120.664 120.5795 118.7541 120.6594 121.5536 117.7744 110.4999 110.3014 111.8076 109.1274 107.3086 107.6859 119.6602 121.3059 119.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 3 3 8 8 3 3 7 7 5 5 6 6 6 6 12 12 6 6 6 10 10 10 7 7 13 13 7 7 11 11 8 8 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 5 16 17 5 16 17 5 16 17 7 8 7 8 7 8 7 18 19 7 18 19 7 18 19 6 9 6 9 6 9 5 9 5 9 10 12 10 12 11 13 11 13 11 20 11 20 22 23 24 22 23 24 10 21 10 21 1 2 1 2 9 21 9 21 -29.1394 -152.8754 88.5505 -149.2232 87.0408 -31.5333 87.8043 -35.9317 -154.5058 18.1107 -164.1513 136.8454 -45.4166 -99.5356 78.2024 29.1419 -87.9809 149.266 152.8706 35.7478 -87.0053 -88.5269 154.3503 31.5972 -18.1211 164.1318 99.379 -78.3682 -136.2049 46.0479 0.0065 177.9356 -177.9137 0.0155 -178.1425 1.6804 -0.6102 179.2127 178.1245 -1.5536 0.5818 -179.0963 0.606 -179.9604 -179.2194 0.2142 -55.385 65.3658 -174.8384 124.4345 -114.8146 4.9811 -0.581 -179.258 179.1023 0.4254 -150.4035 29.6703 29.924 -150.0022 -0.012 178.7138 -179.4557 -0.7299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 5460 NPrTT= 27333 LenC2= 5107 LenP2D= 17568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.82D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00636 0.00934 0.01137 0.01411 0.01619 0.01740 0.01964 0.02062 0.02107 0.02132 0.02232 0.03198 0.03406 0.04803 0.05151 0.05839 0.06010 0.07087 0.07169 0.07243 0.07387 0.07434 0.08190 0.08337 0.09366 0.10998 0.11136 0.15861 0.16001 0.16021 0.16062 0.16074 0.21947 0.22323 0.23530 0.24159 0.24528 0.25025 0.25041 0.26085 0.28062 0.28541 0.31150 0.33025 0.33726 0.33785 0.34119 0.34217 0.34245 0.34274 0.34281 0.34323 0.34407 0.34712 0.34976 0.35153 0.36882 0.39837 0.42222 0.44087 0.45072 0.46746 0.48932 0.51469 0.84582 RFO step: Lambda=-3.62690744D-07. 1 2 3 0.00157728 0.00000249 0.00000000 0.00000249 0.00000077 0.00000077 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.66301 2.32817 2.94650 2.87796 2.08862 2.09694 2.94695 2.08467 2.08931 2.87537 2.09514 2.08373 2.67605 2.67804 2.69844 2.68815 2.86262 2.69152 2.78404 2.65615 2.07064 2.06565 2.09083 2.09187 2.08368 1.80397 1.96572 1.94004 1.97274 1.92108 1.86177 1.84178 1.96653 1.90832 1.96270 1.90617 1.87763 1.80705 1.94951 1.97533 1.91570 1.97149 1.84691 1.92943 2.22958 2.12392 1.92812 2.26112 2.09384 2.05426 2.11379 2.11512 2.06856 2.07250 2.14208 2.11996 2.08041 2.08281 2.10563 2.07702 2.10053 1.94154 1.93959 1.94772 1.86158 1.88609 1.88387 2.03941 1.99462 2.24916 -0.42996 -2.57795 1.61829 -2.56480 1.57039 -0.51655 1.63025 -0.51775 -2.60470 0.27909 -2.88633 2.40923 -0.75618 -1.79429 1.32348 0.42499 -1.63519 2.56564 2.57543 0.51525 -1.56711 -1.62470 2.59830 0.51594 -0.26323 2.89321 1.82032 -1.30643 -2.40641 0.75002 -0.01028 3.11810 -3.12974 -0.00135 -3.12877 0.01767 -0.01339 3.13305 3.14150 0.00870 0.01596 -3.11684 0.01366 -3.13100 -3.13279 0.00574 -0.99057 1.08089 -3.09852 2.15605 -2.05569 0.04809 -0.01578 3.12979 3.11665 -0.02096 -3.06967 0.07026 0.08110 -3.06215 0.00088 3.13844 -3.13764 -0.00009 -0.00013 -0.00009 -0.00004 0.00002 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00003 0.00003 0.00013 0.00003 0.00000 0.00001 0.00018 -0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00010 0.00004 -0.00005 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00102 -0.00022 0.00007 0.00012 0.00009 0.00018 0.00004 -0.00002 -0.00001 0.00013 0.00012 0.00011 -0.00006 0.00019 0.00027 0.00008 0.00008 0.00013 0.00051 -0.00010 0.00007 -0.00002 0.00009 0.00006 0.00001 0.00027 0.00018 0.00017 0.00003 -0.00010 -0.00052 0.00003 -0.00024 0.00018 -0.00020 -0.00004 0.00028 0.00028 0.00032 0.00028 0.00012 -0.00018 -0.00077 0.00002 -0.00008 0.00006 0.00002 0.00001 -0.00002 -0.00012 -0.00004 0.00015 -0.00002 -0.00040 0.00041 0.00015 -0.00028 0.00013 -0.00005 -0.00021 0.00026 -0.00007 -0.00003 -0.00001 -0.00027 0.00018 0.00019 0.00034 -0.00043 0.00009 0.00111 0.00148 0.00116 0.00080 0.00117 0.00086 0.00122 0.00160 0.00128 -0.00062 -0.00085 -0.00020 -0.00044 -0.00091 -0.00115 -0.00116 -0.00161 -0.00103 -0.00156 -0.00201 -0.00143 -0.00136 -0.00181 -0.00124 0.00077 0.00042 0.00135 0.00100 0.00034 -0.00001 -0.00010 0.00021 0.00012 0.00043 0.00006 0.00019 -0.00020 -0.00007 -0.00005 0.00027 -0.00043 -0.00010 -0.00003 -0.00020 -0.00015 -0.00032 -0.00165 -0.00205 -0.00184 -0.00153 -0.00192 -0.00171 0.00021 -0.00003 -0.00014 -0.00038 -0.00237 -0.00240 -0.00203 -0.00205 0.00002 0.00026 0.00019 0.00043 -0.00065 0.00016 -0.00019 -0.00006 0.00005 0.00000 0.00004 0.00002 -0.00005 -0.00014 0.00004 0.00000 0.00010 -0.00005 0.00010 -0.00003 -0.00009 -0.00012 0.00018 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00010 -0.00001 -0.00012 0.00035 -0.00013 0.00002 -0.00009 -0.00016 0.00008 0.00026 -0.00010 0.00026 -0.00006 0.00009 -0.00020 0.00003 -0.00012 0.00017 -0.00011 -0.00006 -0.00021 0.00021 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00008 -0.00006 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00004 0.00001 -0.00007 0.00005 0.00016 0.00015 -0.00031 0.00047 0.00041 0.00070 0.00064 0.00059 0.00087 0.00089 0.00083 0.00112 -0.00010 -0.00006 -0.00026 -0.00023 -0.00026 -0.00023 -0.00055 -0.00043 -0.00030 -0.00060 -0.00048 -0.00034 -0.00050 -0.00038 -0.00024 0.00053 0.00044 0.00051 0.00042 0.00024 0.00015 -0.00028 -0.00019 -0.00031 -0.00023 0.00004 -0.00039 0.00008 -0.00035 0.00034 0.00033 0.00025 0.00023 0.00004 0.00007 0.00047 0.00050 -0.00227 -0.00222 -0.00215 -0.00271 -0.00266 -0.00260 -0.00013 -0.00023 -0.00011 -0.00022 0.00045 0.00121 0.00044 0.00119 -0.00002 0.00009 -0.00004 0.00006 -0.00167 -0.00006 -0.00012 0.00006 0.00014 0.00018 0.00008 0.00001 -0.00006 -0.00001 0.00015 0.00011 0.00004 0.00014 0.00037 0.00005 -0.00001 0.00001 0.00070 -0.00012 0.00007 0.00000 0.00013 0.00004 -0.00002 0.00030 0.00008 0.00015 -0.00009 0.00026 -0.00065 0.00005 -0.00033 0.00001 -0.00013 0.00022 0.00018 0.00054 0.00026 0.00037 -0.00009 -0.00015 -0.00089 0.00019 -0.00019 0.00000 -0.00020 0.00022 -0.00001 -0.00009 -0.00004 0.00013 -0.00005 -0.00031 0.00036 0.00017 -0.00030 0.00013 -0.00002 -0.00019 0.00021 -0.00006 0.00001 -0.00005 -0.00025 0.00011 0.00024 0.00050 -0.00028 -0.00022 0.00157 0.00189 0.00186 0.00144 0.00176 0.00173 0.00211 0.00243 0.00240 -0.00071 -0.00091 -0.00047 -0.00067 -0.00118 -0.00138 -0.00171 -0.00205 -0.00133 -0.00216 -0.00249 -0.00178 -0.00186 -0.00220 -0.00148 0.00130 0.00087 0.00186 0.00142 0.00058 0.00015 -0.00038 0.00002 -0.00019 0.00021 0.00010 -0.00020 -0.00012 -0.00042 0.00029 0.00060 -0.00018 0.00013 0.00001 -0.00013 0.00032 0.00018 -0.00392 -0.00427 -0.00399 -0.00423 -0.00458 -0.00430 0.00008 -0.00026 -0.00025 -0.00060 -0.00192 -0.00119 -0.00159 -0.00086 0.00000 0.00035 0.00014 0.00049 3.66134 2.32812 2.94638 2.87802 2.08877 2.09712 2.94703 2.08467 2.08925 2.87536 2.09530 2.08384 2.67608 2.67818 2.69881 2.68820 2.86260 2.69153 2.78474 2.65603 2.07071 2.06565 2.09096 2.09192 2.08366 1.80427 1.96580 1.94019 1.97265 1.92133 1.86112 1.84183 1.96621 1.90834 1.96257 1.90639 1.87781 1.80759 1.94977 1.97569 1.91561 1.97134 1.84602 1.92962 2.22939 2.12392 1.92793 2.26134 2.09383 2.05418 2.11375 2.11525 2.06852 2.07219 2.14244 2.12013 2.08011 2.08294 2.10561 2.07683 2.10074 1.94148 1.93960 1.94767 1.86132 1.88621 1.88412 2.03990 1.99434 2.24894 -0.42839 -2.57606 1.62015 -2.56336 1.57215 -0.51483 1.63236 -0.51532 -2.60229 0.27838 -2.88724 2.40876 -0.75685 -1.79547 1.32210 0.42328 -1.63723 2.56431 2.57328 0.51276 -1.56889 -1.62656 2.59610 0.51446 -0.26192 2.89407 1.82218 -1.30501 -2.40583 0.75017 -0.01066 3.11812 -3.12992 -0.00115 -3.12867 0.01747 -0.01351 3.13263 -3.14139 0.00930 0.01578 -3.11671 0.01367 -3.13113 -3.13247 0.00592 -0.99449 1.07662 -3.10251 2.15181 -2.06027 0.04379 -0.01570 3.12953 3.11640 -0.02155 -3.07159 0.06907 0.07951 -3.06301 0.00088 3.13879 -3.13750 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000034 0.006990 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.424037e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 4 6 14 15 5 16 17 7 18 19 7 8 9 10 12 11 13 11 20 21 22 23 24 1.9384 1.232 1.5592 1.523 1.1053 1.1097 1.5595 1.1032 1.1056 1.5216 1.1087 1.1027 1.4161 1.4172 1.428 1.4225 1.5148 1.4243 1.4733 1.4056 1.0957 1.0931 1.1064 1.107 1.1026 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 6 6 14 3 3 3 5 5 16 4 4 4 7 7 18 3 3 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 8 8 8 22 22 23 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 6 14 15 14 15 15 5 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 9 9 10 12 12 11 13 13 11 20 20 10 21 21 22 23 24 23 24 24 2 9 9 103.3597 112.6272 111.1558 113.0296 110.0696 106.6716 105.5262 112.6741 109.3389 112.4543 109.2153 107.5802 103.5363 111.6986 113.1779 109.7614 112.9581 105.8203 110.5484 127.7458 121.6917 110.4734 129.5529 119.9685 117.7005 121.1112 121.1877 118.52 118.7457 122.7323 121.4649 119.1987 119.3361 120.6435 119.0045 120.3517 111.2423 111.1301 111.596 106.6606 108.0652 107.938 116.8494 114.283 128.8675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 6 6 6 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 3 3 8 8 3 3 7 7 5 5 6 6 6 6 12 12 6 6 6 10 10 10 7 7 13 13 7 7 11 11 8 8 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 5 16 17 5 16 17 5 16 17 7 8 7 8 7 8 7 18 19 7 18 19 7 18 19 6 9 6 9 6 9 5 9 5 9 10 12 10 12 11 13 11 13 11 20 11 20 22 23 24 22 23 24 10 21 10 21 1 2 1 2 9 21 9 -24.6346 -147.7059 92.7209 -146.952 89.9768 -29.5964 93.4063 -29.6649 -149.2381 15.9906 -165.3742 138.0388 -43.326 -102.8054 75.8298 24.3503 -93.6895 147.0001 147.5614 29.5216 -89.7888 -93.0886 148.8716 29.5612 -15.0817 165.7687 104.2968 -74.8529 -137.8772 42.9732 -0.5891 178.654 -179.3208 -0.0776 -179.2653 1.0126 -0.7673 179.5106 -180.005 0.4985 0.9146 -178.5819 0.7825 -179.3932 -179.4956 0.3288 -56.7552 61.9304 -177.5322 123.5323 -117.7821 2.7553 -0.9042 179.3239 178.5709 -1.2009 -175.8791 4.0259 4.6469 -175.4482 0.0504 179.8191 -179.7737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.57009999999997 AuxInfo=1/0/N:12,4,3,5,10,11,8,6,7,9,13,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s6;s7;s8;s9s10;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.625901 0.000000 6.414368 5.020804 0.000000 6.062191 4.369236 1.536141 0.000000 4.741249 2.840222 2.465432 1.536085 0.000000 5.196767 4.224015 1.496058 2.342353 2.385232 0.000000 4.050862 2.847860 2.385158 2.342282 1.496083 1.399726 0.000000 5.417598 5.010130 2.589860 3.691162 3.698807 1.384502 2.424058 0.000000 2.817098 2.331722 3.698791 3.691224 2.590130 2.423999 1.384639 2.828323 0.000000 4.545974 4.724098 3.821839 4.657083 4.250702 2.387283 2.768496 1.396614 2.433220 0.000000 3.168044 3.543410 4.250663 4.657107 3.821959 2.768477 2.387376 2.433453 1.396411 1.403970 0.000000 6.858775 6.471914 3.086960 4.489253 4.883109 2.508326 3.797244 1.489072 4.317293 2.501726 3.796127 0.000000 1.772945 1.249094 4.854545 4.468564 3.070220 3.764538 2.478628 4.282108 1.453925 3.761773 2.469492 5.770954 0.000000 7.138116 5.962587 1.093490 2.182161 3.377499 2.169915 3.241282 2.891826 4.480800 4.222014 4.862178 2.952359 5.694893 0.000000 6.991599 5.379991 1.094748 2.184291 2.953633 2.136936 2.973054 3.036722 4.225713 4.263679 4.739728 3.337708 5.344481 1.793994 0.000000 6.916397 4.952781 2.200138 1.094494 2.200234 3.294303 3.294312 4.626501 4.626730 5.650175 5.650249 5.286267 5.269269 2.732041 2.430805 0.000000 6.167096 4.779155 2.160884 1.099161 2.161248 2.815416 2.815498 4.033477 4.033652 4.950933 4.951030 4.778829 4.760199 2.354879 3.046177 1.764140 0.000000 5.081093 2.782851 2.952687 2.181646 1.094825 2.974657 2.139947 4.227892 3.041435 4.743200 4.268061 5.374000 3.329579 3.981349 3.051232 2.426656 3.044201 0.000000 4.436975 2.611514 3.372455 2.173792 1.093540 3.240781 2.173510 4.481622 2.899879 4.865970 4.228717 5.722992 2.956627 4.135071 3.978976 2.723366 2.344414 1.797463 0.000000 5.126917 5.649934 4.738003 5.687945 5.337624 3.381597 3.855539 2.162891 3.406878 1.087378 2.149957 2.721064 4.618363 5.009652 5.118883 6.673086 5.944564 5.807217 5.940649 0.000000 2.802159 3.872759 5.337094 5.693230 4.746258 3.854327 3.387241 3.399402 2.172399 2.138742 1.086771 4.639815 2.714014 5.935614 5.800593 6.678184 5.952102 5.130065 5.030043 2.433526 0.000000 7.489514 6.774105 2.993240 4.510454 5.014054 2.795311 4.123174 2.135103 4.808531 3.246380 4.444518 1.095080 6.234686 2.914229 2.882757 5.126579 4.979727 5.324920 5.971578 3.519040 5.323348 0.000000 7.299256 6.952975 3.141340 4.467310 5.111605 2.856911 4.170541 2.132399 4.816582 3.187835 4.407007 1.094786 6.249824 2.643756 3.594694 5.254985 4.531805 5.750030 5.853946 3.422788 5.271479 1.784216 0.000000 7.141256 7.067928 4.162762 5.535846 5.796769 3.417929 4.574009 2.151423 4.826655 2.606734 4.007762 1.095243 6.251556 4.037255 4.363872 6.358852 5.805140 6.262345 6.605960 2.363616 4.650203 1.764208 1.768235 0.000000 1.1947536 0.5042174 0.3682763 -9.91986 -9.91580 -9.91134 -9.90923 -9.90167 -9.89866 -9.89491 -9.89423 -9.19209 -7.01662 -7.00540 -7.00331 -0.98558 -0.82253 -0.79212 -0.75775 -0.73573 -0.66536 -0.65293 -0.64361 -0.56865 -0.54106 -0.53723 -0.50487 -0.45556 -0.45082 -0.43449 -0.41294 -0.39699 -0.39336 -0.39109 -0.38595 -0.37832 -0.36737 -0.34781 -0.33289 -0.31926 -0.31416 -0.30653 -0.30537 -0.29754 -0.28163 -0.28004 -0.24176 -0.22819 -0.22350 -0.09751 -0.04258 -0.01739 0.00963 0.08011 0.08425 0.09741 0.10131 0.11604 0.12409 0.13629 0.14067 0.14532 0.15944 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6.146998 5.201326 5.092845 2.494786 0.000000 7.521998 7.051861 3.064377 4.610376 5.106247 2.859258 4.204822 2.175634 4.895728 3.311455 4.517017 1.106420 6.333610 2.959249 2.906437 5.202025 5.111219 5.477241 6.077373 3.564749 5.425119 0.000000 7.490930 7.101967 3.143186 4.525643 5.154595 2.891588 4.230849 2.174644 4.902406 3.277746 4.495823 1.106970 6.350808 2.616630 3.548371 5.305813 4.636259 5.842821 5.921322 3.507055 5.392733 1.775341 0.000000 7.154154 7.301097 4.219812 5.639372 5.882107 3.470848 4.650650 2.177170 4.902460 2.664749 4.067912 1.102635 6.357054 4.061969 4.397066 6.446034 5.948716 6.403865 6.697244 2.406652 4.750916 1.787903 1.786908 0.000000 1.1423767 0.4876706 0.3458950 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= 157 157 157 157 157 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 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= 5460 NPrTT= 27333 LenC2= 5083 LenP2D= 17379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.96D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -959.988759990320 -959.635448812445 0.353311177875 -960.147824911554 -0.512376099109 -960.275121929576 -0.127297018022 -960.304921435200 -0.029799505624 -960.309949906611 -0.005028471411 -960.310886992731 -0.000937086120 -960.310958650048 -0.000071657317 -960.310968265065 -0.000009615016 -960.311073117984 -0.000104852919 -960.311069765901 0.000003352083 -960.311073702202 -0.000003936302 -960.311073691316 0.000000010887 -960.311073778088 -0.000000086772 -960.311073783526 -0.000000005439 -960.311073783596 -0.000000000070 -960.311073783616 -0.000000000020 -960.311073783627 -0.000000000011 -960.311073784 18 9.573625360588e+02 -3.963010549409e+03 1.192648833751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78657642e+00 -3.78172509e-01 -1.62280770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.021298177 -0.025353418 -0.015117118 0.012793692 0.000681232 -0.003908771 0.002540725 0.003398263 -0.006360446 -0.006335712 0.017340109 -0.002973998 -0.007595784 0.003892291 -0.007718101 0.002544938 0.004559755 0.001776833 -0.001518392 0.015215921 0.005436890 -0.009234958 -0.014030135 0.000387379 0.013874306 -0.027333161 -0.011020511 0.016098832 -0.008226184 0.001555944 -0.009052773 -0.023356952 -0.001787338 -0.006253554 -0.004613618 0.001155847 -0.016850063 0.048775264 0.030366118 -0.008753257 -0.000983532 0.000036181 -0.006595706 0.001466350 0.006618823 -0.001750095 0.006446978 0.001563404 -0.000299756 0.000187400 -0.004766721 0.006245589 0.003165736 0.004781768 0.008498649 0.003293786 0.002647085 -0.002740995 -0.005002427 0.000312026 0.006607223 -0.001425288 -0.001346062 -0.006505089 0.004026532 0.002799220 -0.006780910 0.002981012 -0.004384487 -0.000235087 -0.005105914 -0.000053967 0.048775264 0.011139545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.330591996385 -960.330721606284 -0.000129609899 -960.330721010880 0.000000595404 -960.330722183264 -0.000001172384 -960.330771727702 -0.000049544438 -960.330771506600 0.000000221102 -960.330771880091 -0.000000373491 -960.330772022272 -0.000000142181 -960.330772068043 -0.000000045771 -960.330772070016 -0.000000001973 -960.330772070168 -0.000000000153 -960.330772070163 0.000000000005 -960.330772070177 -0.000000000014 -960.330772070 13 9.564652819558e+02 -3.926542575392e+03 1.174955467657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.682721 -18.797984 -10.041664 -9.944162 -9.939611 -9.935902 -9.926078 -9.924979 -9.920516 -9.913169 -9.909916 -9.907993 -9.906820 -9.161506 -6.985762 -6.975048 -6.973722 -1.001877 -0.815588 -0.758917 -0.745565 -0.723870 -0.668661 -0.653194 -0.642700 -0.573771 -0.544708 -0.536188 -0.503508 -0.451865 -0.444036 -0.430649 -0.412686 -0.398399 -0.393400 -0.390938 -0.387369 -0.383324 -0.364483 -0.354394 -0.334068 -0.327311 -0.318060 -0.313951 -0.312273 -0.301065 -0.262621 -0.262357 -0.243914 -0.239553 -0.228513 -0.108320 -0.049737 -0.031686 -0.014654 0.071780 0.079235 0.087596 0.091034 0.104978 0.115688 0.124786 0.135128 0.135920 0.148817 0.154667 0.161563 0.164660 0.177794 0.188184 0.202069 0.210386 0.212996 0.226183 0.230721 0.240918 0.255008 0.267973 0.274717 0.279999 0.292596 0.297946 0.304056 0.313046 0.316022 0.325300 0.347979 0.355014 0.358601 0.368333 0.375567 0.387639 0.395617 0.407437 0.416259 0.419675 0.438194 0.446410 0.455423 0.477186 0.496809 0.501167 0.514300 0.525623 0.549713 0.559896 0.582550 0.586397 0.620436 0.636665 0.670545 0.682421 0.719216 0.722415 0.735598 0.767620 0.775390 0.812390 0.841894 0.872186 0.902109 0.918964 0.935924 0.954615 0.971754 0.979412 0.997667 1.035376 1.079680 1.088293 1.095806 1.104958 1.133908 1.154837 1.178615 1.192700 1.202410 1.239485 1.288255 1.321520 1.416187 1.442078 1.659892 5.894737 5.937669 5.951972 8.797196 22.272005 22.495061 22.542180 22.574387 22.600495 22.626887 22.629940 22.669135 22.700009 22.712748 22.809115 41.504808 217.688841 137.016901 29.115902 15.956013 15.953669 15.955243 15.953160 15.954189 15.952789 15.954479 15.957039 15.955672 15.956771 15.958127 21.398303 20.481255 20.495917 20.497027 2.707051 1.473337 1.701772 1.977515 2.228592 1.580023 1.468389 1.602502 1.659051 1.400127 1.496424 1.534296 1.287832 1.626215 1.071218 1.643414 1.630893 1.435964 0.991061 1.313773 1.650574 1.094437 1.309204 1.217214 1.466651 1.389395 1.384921 1.441102 1.108926 2.334526 2.334279 2.497173 1.446057 1.216278 1.853149 1.436268 2.830157 1.808071 1.090078 1.073652 1.666387 1.187450 1.157391 1.201635 1.128179 1.224430 1.020592 1.368229 1.315402 1.211952 1.225461 1.307437 1.281801 1.187088 1.127300 1.368889 1.387612 1.572412 1.418004 1.389986 1.532480 1.249424 1.425272 1.631898 1.785456 1.735717 1.769208 1.593894 1.688419 1.860281 1.852741 1.691557 2.245137 1.777013 1.712940 1.438958 1.862003 1.581295 2.316698 1.839450 2.335917 2.544011 2.803481 2.218690 2.126204 1.710767 1.850196 1.960532 2.402241 1.718503 2.469653 3.157924 3.042835 2.709822 3.088828 2.659736 2.543546 2.282817 2.726836 2.380309 2.726006 2.405611 3.108968 2.790416 2.977710 3.015301 3.037598 2.963835 2.990777 2.984641 2.605442 3.041979 2.637617 3.164769 2.662694 2.870497 2.898158 2.886239 2.951371 2.997244 2.960042 2.663766 2.716926 2.917686 2.794838 5.128673 16.521742 16.572446 16.518946 34.826640 57.413796 57.403313 57.414037 57.414294 57.405696 57.393675 57.401209 57.379979 57.391800 57.395189 57.389559 105.843991 561.875134 9.564652819558D+02 PT1121.400S 2017-08-28T20:40:08.000+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 O C C C C C C C C C C C H H H H H H H H H H H -0.002463 -0.145479 -0.543196 -0.467639 -0.514036 0.135100 0.160619 0.350099 0.330063 -0.468873 -0.377059 -0.813980 -0.275924 0.229965 0.241715 0.231049 0.223838 0.255948 0.245263 0.243476 0.254866 0.234451 0.237164 0.235034 0.00000 -9.93590 -9.92608 -9.92498 -9.92052 -9.91317 -9.90992 -9.90799 -9.90682 -9.16151 -6.98576 -6.97505 -6.97372 -1.00188 -0.81559 -0.75892 -0.74557 -0.72387 -0.66866 -0.65319 -0.64270 -0.57377 -0.54471 -0.53619 -0.50351 -0.45186 -0.44404 -0.43065 -0.41269 -0.39840 -0.39340 -0.39094 -0.38737 -0.38332 -0.36448 -0.35439 -0.33407 -0.32731 -0.31806 -0.31395 -0.31227 -0.30106 -0.26262 -0.26236 -0.24391 -0.23955 -0.22851 -0.10832 -0.04974 -0.03169 -0.01465 0.07178 0.07924 0.08760 0.09103 0.10498 0.11569 0.12479 0.13513 0.13592 0.14882 0.15467 0.16156 0.16466 0.17779 0.18818 0.20207 0.21039 0.21300 0.22618 0.23072 0.24092 0.25501 0.26797 0.27472 0.28000 0.29260 0.29795 0.30406 0.31305 0.31602 0.32530 0.34798 0.35501 0.35860 0.36833 0.37557 0.38764 0.39562 0.40744 0.41626 0.41968 0.43819 0.44641 0.45542 0.47719 0.49681 0.50117 0.51430 0.52562 0.54971 0.55990 0.58255 0.58640 0.62044 0.63667 0.67055 0.68242 0.71922 0.72241 0.73560 0.76762 0.77539 0.81239 0.84189 0.87219 0.90211 0.91896 0.93592 0.95461 0.97175 0.97941 0.99767 1.03538 1.07968 1.08829 1.09581 1.10496 1.13391 1.15484 1.17862 1.19270 1.20241 1.23948 1.28826 1.32152 1.41619 1.44208 1.65989 5.89474 5.93767 5.95197 8.79720 22.27200 22.49506 22.54218 22.57439 22.60050 22.62689 22.62994 22.66914 22.70001 22.71275 22.80912 41.50481 217.68884 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22399 0.97484 1.01060 1.08681 0.92114 1.79338 1.79346 1.80014 0.22856 0.22849 0.22843 0.79730 0.79846 0.87945 0.83116 0.80798 0.98120 1.13257 0.85907 0.98497 0.85413 1.26153 1.08576 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0.50967 0.23395 0.51546 0.24470 0.50915 0.22753 0.50684 0.25762 0.50632 0.25695 0.51114 0.25372 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 O C C C C C C C C C C C H H H H H H H H H H H -0.129253 -0.116733 -0.534613 -0.452425 -0.510455 0.132544 0.140803 0.336999 0.295495 -0.438433 -0.331838 -0.807754 -0.207622 0.226779 0.233949 0.226118 0.226196 0.243280 0.256387 0.239838 0.263326 0.235544 0.236732 0.235138 0.00000 -2.36728053e+00 -7.56854731e-02 -8.12389174e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0170 -0.1924 -0.0206 6.0201 -93.0074 -77.6432 -83.8638 0.0058 -0.3850 -0.2951 -8.1693 7.1949 0.9743 0.0058 -0.3850 -0.2951 -142.0707 14.5245 1.7094 -34.8738 2.8170 -0.8792 -20.2635 15.8478 1.1069 -1.5942 -2811.6051 -1227.1037 -120.4599 132.4511 -12.6702 118.7817 20.2619 -9.4842 17.9400 -667.3074 -449.3496 -241.9771 3.3833 -7.7264 38.6914 0 -960.3307721 7.224E-9 7.391E-5 -6.0736697,5.3492677,0.7244019,0.0043181,-0.2862249,-0.2194138 C01 [X(C11H11Cl1O1)] -2.3672805 -0.0756855 -0.0081239 @ -0.000106358 0.000081515 0.000016960 -0.000046427 -0.000083234 0.000030940 0.000138303 0.000023668 -0.000034246 -0.000011033 0.000027414 -0.000023309 -0.000200332 -0.000086675 -0.000119365 -0.000009586 0.000042718 -0.000045753 0.000058703 0.000112903 0.000076103 -0.000063884 -0.000049433 -0.000016235 -0.000030175 -0.000270354 -0.000035997 0.000113531 0.000052072 0.000020631 -0.000101489 -0.000053048 0.000039420 0.000023900 -0.000041450 -0.000000870 0.000299501 0.000141220 -0.000047200 -0.000052065 -0.000008813 0.000009592 -0.000072242 0.000020260 0.000020859 -0.000009273 -0.000008674 0.000027127 -0.000018228 -0.000006295 0.000013647 0.000059007 0.000027022 0.000029196 0.000063778 0.000017530 0.000047214 -0.000028377 -0.000012665 0.000004893 0.000014564 0.000022511 -0.000023355 -0.000016667 0.000007240 0.000022527 -0.000019021 0.000041891 0.000006737 0.000013871 0.000002674 -0.000019516 183.57009999999997 AuxInfo=1/0/N:12,4,3,5,10,11,8,6,7,9,13,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s6;s7;s8;s9s10;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000116994 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57009999999997 0 1 AuxInfo=1/0/N:12,4,3,5,10,11,8,6,7,9,13,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s6;s7;s8;s9s10;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14686.inp" -scrdir="/scratch/" chk=000116994-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 000116994 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000078 0.043960 0.011233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.373159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.7910538869 160 368 160 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 183.57009999999997 AuxInfo=1/0/N:12,4,3,5,10,11,8,6,7,9,13,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s6;s7;s8;s9s10;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.726235 0.000000 6.625356 5.162155 0.000000 6.435021 4.460075 1.559221 0.000000 5.035344 2.923245 2.482908 1.559460 0.000000 5.330516 4.360879 1.522952 2.418250 2.414100 0.000000 4.224538 2.948682 2.416339 2.420310 1.521581 1.416103 0.000000 5.469940 5.190742 2.640099 3.796519 3.764944 1.417159 2.474322 0.000000 2.876907 2.442608 3.766659 3.816283 2.668599 2.462640 1.427952 2.874069 0.000000 4.490411 4.895895 3.890244 4.782343 4.329116 2.430239 2.822933 1.422507 2.458661 0.000000 3.095523 3.707601 4.326441 4.796717 3.917451 2.815555 2.451491 2.467081 1.424292 1.405575 0.000000 6.926360 6.681889 3.133611 4.582490 4.954411 2.553725 3.863344 1.514832 4.388870 2.559297 3.856321 0.000000 1.938381 1.232017 4.902593 4.553483 3.107679 3.798575 2.496596 4.346604 1.473253 3.823944 2.543283 5.861251 0.000000 7.406230 6.076041 1.105252 2.231323 3.411337 2.204078 3.288311 2.932668 4.557760 4.285471 4.936953 2.975713 5.760840 0.000000 7.146962 5.651774 1.109654 2.216163 3.027237 2.170384 3.036620 3.074110 4.323384 4.332973 4.832465 3.347976 5.430374 1.776687 0.000000 7.258657 5.057254 2.230306 1.103159 2.227784 3.352646 3.351844 4.711976 4.730983 5.752717 5.766966 5.363176 5.333240 2.807617 2.442219 0.000000 6.707031 4.802181 2.189820 1.105617 2.188426 2.935391 2.939526 4.191717 4.214728 5.138103 5.153583 4.915284 4.899852 2.409041 3.069885 1.782169 0.000000 5.208968 2.929958 3.035438 2.222526 1.108702 3.041851 2.164528 4.330713 3.093987 4.840042 4.358238 5.497711 3.306296 4.077118 3.205419 2.447113 3.071888 0.000000 4.842111 2.507073 3.413340 2.236372 1.102661 3.282805 2.199986 4.555676 2.965216 4.941597 4.315689 5.807677 2.973554 4.198853 4.069818 2.809016 2.415252 1.763988 0.000000 5.029445 5.844153 4.803285 5.813029 5.423528 3.425193 3.918645 2.178289 3.446046 1.095735 2.164578 2.762432 4.704878 5.062910 5.179473 6.775427 6.132124 5.916337 6.025075 0.000000 2.557537 3.996294 5.418216 5.825721 4.828291 3.908644 3.440342 3.455914 2.175605 2.173298 1.093094 4.731552 2.765563 6.018148 5.905108 6.788020 6.146998 5.201327 5.092844 2.494786 0.000000 7.521998 7.051861 3.064377 4.610377 5.106247 2.859259 4.204822 2.175634 4.895729 3.311456 4.517017 1.106420 6.333610 2.959250 2.906437 5.202026 5.111219 5.477241 6.077373 3.564750 5.425119 0.000000 7.490929 7.101967 3.143186 4.525643 5.154596 2.891587 4.230848 2.174644 4.902406 3.277746 4.495823 1.106969 6.350807 2.616630 3.548370 5.305813 4.636259 5.842821 5.921322 3.507054 5.392733 1.775341 0.000000 7.154154 7.301097 4.219812 5.639372 5.882107 3.470847 4.650650 2.177170 4.902461 2.664750 4.067911 1.102636 6.357055 4.061970 4.397066 6.446035 5.948716 6.403865 6.697244 2.406652 4.750916 1.787903 1.786907 0.000000 C11H11ClO 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 0 183.57009999999997 AuxInfo=1/0/N:12,4,3,5,10,11,8,6,7,9,13,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s6;s7;s8;s9s10;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1423766 0.4876706 0.3458950 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= 5460 NPrTT= 27333 LenC2= 5083 LenP2D= 17379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.96D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -960.060634656301 -959.797822300170 0.262812356131 -960.175153669710 -0.377331369541 -960.287900941102 -0.112747271392 -960.320720069258 -0.032819128155 -960.329493549712 -0.008773480454 -960.330617622210 -0.001124072498 -960.330716479940 -0.000098857730 -960.330729197407 -0.000012717467 -960.330729740405 -0.000000542998 -960.330750601440 -0.000020861036 -960.330750533299 0.000000068142 -960.330750697975 -0.000000164677 -960.330750857762 -0.000000159786 -960.330750905478 -0.000000047716 -960.330750905865 -0.000000000387 -960.330750905916 -0.000000000051 -960.330750905931 -0.000000000015 -960.330750906 18 9.564654845848e+02 -3.926543026542e+03 1.174955737165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 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= 12880 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 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= 7.41D-15 1.33D-09 XBig12= 4.02D+02 1.45D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 2.44D+02 4.39D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 1.12D+00 9.54D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 9.63D-04 3.72D-03. 46 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.38D-07 3.89D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 1.08D-11 2.32D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.85D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.162 -0.769 148.853 -1.186 -2.519 66.528 336.983 -8.196 318.833 -3.293 -11.474 108.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777.900S 2017-08-28T20:41:53.000+02:00 -100.68271 -18.79799 -10.04167 -9.94415 -9.93960 -9.93590 -9.92607 -9.92497 -9.92051 -9.91317 -9.90991 -9.90799 -9.90682 -9.16150 -6.98575 -6.97504 -6.97371 -1.00188 -0.81559 -0.75892 -0.74556 -0.72387 -0.66866 -0.65319 -0.64270 -0.57377 -0.54471 -0.53618 -0.50351 -0.45186 -0.44403 -0.43065 -0.41268 -0.39840 -0.39340 -0.39093 -0.38736 -0.38332 -0.36448 -0.35439 -0.33406 -0.32731 -0.31806 -0.31395 -0.31227 -0.30106 -0.26261 -0.26236 -0.24392 -0.23956 -0.22851 -0.10832 -0.04974 -0.03168 -0.01465 0.07178 0.07923 0.08760 0.09107 0.10497 0.11569 0.12479 0.13514 0.13593 0.14882 0.15467 0.16156 0.16466 0.17780 0.18819 0.20208 0.21038 0.21300 0.22619 0.23074 0.24094 0.25500 0.26800 0.27470 0.28003 0.29265 0.29795 0.30406 0.31305 0.31612 0.32531 0.34801 0.35503 0.35859 0.36830 0.37556 0.38762 0.39565 0.40764 0.41625 0.41967 0.43815 0.44641 0.45541 0.47718 0.49680 0.50116 0.51424 0.52562 0.54969 0.55990 0.58257 0.58642 0.62044 0.63672 0.67056 0.68242 0.71916 0.72243 0.73554 0.76762 0.77534 0.81229 0.84190 0.87221 0.90209 0.91895 0.93593 0.95461 0.97175 0.97941 0.99767 1.03539 1.07971 1.08835 1.09589 1.10497 1.13390 1.15484 1.17859 1.19271 1.20239 1.23953 1.28824 1.32152 1.41620 1.44209 1.65989 5.89475 5.93769 5.95193 8.79719 22.27201 22.49506 22.54218 22.57439 22.60050 22.62689 22.62994 22.66914 22.70002 22.71275 22.80912 41.50480 217.68885 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 O C C C C C C C C C C C H H H H H H H H H H H -0.129253 -0.116748 -0.534762 -0.452454 -0.510373 0.132740 0.140625 0.336969 0.295671 -0.438461 -0.331865 -0.807718 -0.207593 0.226792 0.233976 0.226148 0.226207 0.243281 0.256346 0.239831 0.263292 0.235515 0.236705 0.235129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C C C C C C -0.129253 -0.116748 -0.073994 -0.000100 -0.010746 0.132740 0.140625 0.336969 0.295671 -0.198630 -0.068573 -0.100369 -0.207593 0.00000 2.32296111e+00 -4.62102173e-01 -4.99580594e-03 1.82162215e+02 -7.68591929e-01 1.48852801e+02 -1.18555634e+00 -2.51867553e+00 6.65275179e+01 -9.6862 -5.3036 -0.0022 -0.0021 -0.0014 5.4393 37.0628 82.1047 95.2113 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 37.0393 82.0930 95.2029 134.3397 141.5402 158.5181 229.5496 245.7655 267.4643 283.7947 353.0651 418.4730 489.4083 491.8691 508.2118 551.6910 577.9201 618.2491 644.1172 676.6040 722.6798 756.1996 837.0142 839.8141 875.8003 921.5568 928.4417 975.0257 982.7698 1025.6663 1028.1840 1047.7628 1061.1693 1133.3533 1179.3374 1182.1180 1191.0260 1207.6913 1239.5254 1264.8197 1283.4379 1290.0917 1320.1650 1391.4144 1395.6992 1402.0177 1451.8951 1460.6777 1466.2113 1470.5608 1472.7753 1480.8705 1573.6456 1605.0348 1704.5619 2969.3992 2975.6552 2984.9685 3008.7922 3039.5249 3050.7261 3066.5387 3083.2140 3091.6157 3137.2041 3177.3869 9.5514 1.3461 2.1991 2.0384 2.4439 6.1404 5.5162 2.5297 3.7462 4.0577 10.0028 8.7912 3.9295 3.3307 3.2661 4.2364 4.6055 5.6586 4.3625 2.5260 3.1923 6.2383 1.3582 2.0769 1.6927 2.6227 2.8721 1.3384 2.3533 1.5712 2.3057 1.7368 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