Gaussian 09 GINC-KIMIK2028 CBGUSER 000261770 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.04449999999986 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s1s9;s2s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3506.inp" -scrdir="/scratch/" chk=000261770.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 4 24 5 6 17 7 9 8 10 8 11 12 13 18 14 19 15 20 16 21 15 16 22 23 1.7248 1.7248 1.4197 0.9844 1.5266 1.5266 1.1147 1.4286 1.3806 1.4286 1.3806 1.4715 1.3872 1.3872 1.4084 1.0905 1.4083 1.0905 1.4074 1.0883 1.4074 1.0883 1.3925 1.3925 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 1 1 9 2 2 10 11 11 13 12 12 14 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 5 6 17 6 17 17 7 9 9 8 10 10 8 11 11 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 10 16 16 13 22 22 14 23 23 110.837 113.0344 113.0294 103.157 102.4053 112.801 112.7972 110.2365 128.5635 121.1983 110.2346 128.5652 121.1986 108.5311 120.6994 130.7666 108.5319 120.6993 130.7658 117.0069 121.8215 121.171 117.0072 121.8192 121.173 118.6397 121.2304 120.1299 118.6391 121.2309 120.13 118.2357 118.9216 122.8427 118.2359 118.9217 122.8424 119.6107 119.9394 120.4499 119.611 119.9397 120.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 24 24 24 3 3 6 6 17 17 3 3 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 1 1 9 9 2 2 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 6 17 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 13 18 13 18 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 1 15 1 15 2 16 2 16 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 23 -57.8773 57.8692 179.9923 124.2879 -56.1886 2.3647 -178.1118 -119.1577 60.3658 -124.2932 56.1726 -2.3666 178.0992 119.1584 -60.3758 -1.5606 178.9974 178.875 -0.567 -179.1617 1.1088 0.3156 -179.414 1.5655 -178.9985 -178.8603 0.5757 179.1633 -1.107 -0.3257 179.4039 -0.0031 -179.3628 179.3634 0.0037 0.3667 -179.6866 -178.9348 1.0119 -0.3696 179.6856 178.9243 -1.0205 -179.9497 0.1143 -0.2183 179.8457 179.9515 -0.1079 0.22 -179.8394 0.0538 179.9923 -179.8935 0.045 -0.0546 -179.9951 179.8908 -0.0497 179.7605 -0.1778 -0.304 179.7578 -179.7567 0.1834 0.303 -179.7568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7260 NPrTT= 36404 LenC2= 6379 LenP2D= 21308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.20D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00759 0.01256 0.01431 0.01460 0.01560 0.01690 0.01823 0.02046 0.02051 0.02090 0.02090 0.02095 0.02095 0.02140 0.02141 0.02177 0.02180 0.02206 0.02213 0.05419 0.06920 0.06972 0.13967 0.14014 0.15999 0.16000 0.16000 0.16005 0.16015 0.16606 0.17905 0.22448 0.22450 0.23440 0.23541 0.24611 0.24742 0.24985 0.25000 0.25014 0.27384 0.29207 0.29271 0.32146 0.33068 0.34573 0.34727 0.34736 0.34760 0.34821 0.35009 0.35026 0.36331 0.39066 0.41576 0.41673 0.42812 0.43520 0.44391 0.45850 0.45994 0.46915 0.46974 0.48299 0.49618 0.50726 RFO step: Lambda=-3.99516090D-06. 1 2 0.00116532 0.00000085 0.00000078 0.00000032 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 D60 D61 D62 D63 D64 D65 D66 D67 3.44605 3.44606 2.78365 1.87530 2.89484 2.89482 2.08913 2.69539 2.65043 2.69534 2.65036 2.79578 2.66656 2.66660 2.67044 2.06709 2.67042 2.06705 2.67508 2.06953 2.67510 2.06952 2.66779 2.66779 2.06740 2.06742 1.89555 2.00901 2.00876 1.79197 1.78267 1.93823 1.93822 1.92681 2.23458 2.12177 1.92687 2.23451 2.12178 1.89323 2.09580 2.29399 1.89318 2.09572 2.29413 2.04659 2.12120 2.11537 2.04667 2.12125 2.11524 2.07875 2.12053 2.08390 2.07884 2.12048 2.08386 2.07331 2.07194 2.13793 2.07322 2.07207 2.13789 2.08545 2.10509 2.09263 2.08539 2.10508 2.09271 -1.03374 1.03302 3.14116 2.24649 -0.90449 0.05714 -3.09384 -2.01033 1.12187 -2.24664 0.90355 -0.05713 3.09306 2.01035 -1.12264 -0.03786 3.12102 3.11241 -0.01189 -3.12792 0.02190 0.00334 -3.13003 0.03782 -3.12101 -3.11172 0.01263 3.12854 -0.02135 -0.00360 3.12970 0.00003 -3.12166 3.12167 -0.00002 0.01008 -3.13559 -3.10964 0.02787 -0.01065 3.13521 3.10913 -0.02820 -3.13529 0.00692 -0.00189 3.14032 3.13479 -0.00730 0.00146 -3.14064 -0.00018 3.13746 -3.13778 -0.00014 0.00014 -3.13737 3.13755 0.00005 3.13362 -0.00405 -0.00859 3.13693 -3.13297 0.00456 0.00912 -3.13653 0.00006 0.00006 -0.00074 -0.00029 -0.00011 -0.00010 0.00011 0.00015 0.00010 0.00014 0.00010 -0.00004 -0.00021 -0.00021 -0.00009 -0.00014 -0.00009 -0.00014 0.00013 -0.00003 0.00012 -0.00003 -0.00025 -0.00025 -0.00011 -0.00011 -0.00013 -0.00005 -0.00005 -0.00008 0.00006 0.00006 0.00007 -0.00002 0.00013 -0.00011 -0.00002 0.00012 -0.00011 -0.00002 0.00018 -0.00016 -0.00002 0.00018 -0.00016 -0.00021 -0.00001 0.00022 -0.00021 -0.00001 0.00022 -0.00007 -0.00008 0.00015 -0.00007 -0.00008 0.00015 -0.00008 -0.00028 0.00036 -0.00008 -0.00028 0.00036 -0.00015 0.00010 0.00004 -0.00015 0.00010 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00003 -0.00009 -0.00011 0.00000 0.00001 -0.00005 -0.00003 0.00009 0.00010 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00101 0.00101 0.00045 0.00013 -0.00024 -0.00024 0.00013 -0.00013 0.00014 -0.00013 0.00014 0.00003 0.00003 0.00003 -0.00040 -0.00009 -0.00040 -0.00009 -0.00008 -0.00004 -0.00008 -0.00004 -0.00011 -0.00011 -0.00008 -0.00008 0.00003 0.00008 0.00007 0.00005 0.00021 -0.00022 -0.00022 -0.00013 -0.00002 0.00015 -0.00013 -0.00002 0.00015 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00042 0.00003 0.00039 -0.00042 0.00003 0.00039 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00015 -0.00040 0.00056 -0.00015 -0.00040 0.00056 -0.00028 0.00024 0.00004 -0.00028 0.00024 0.00004 -0.00021 0.00019 -0.00001 0.00066 0.00068 0.00037 0.00039 0.00061 0.00064 -0.00066 -0.00070 -0.00037 -0.00041 -0.00061 -0.00065 -0.00025 -0.00018 -0.00027 -0.00020 0.00009 0.00024 0.00011 0.00027 0.00023 0.00016 0.00027 0.00020 -0.00007 -0.00023 -0.00012 -0.00028 0.00001 0.00009 -0.00007 0.00001 0.00016 0.00023 0.00025 0.00032 -0.00016 -0.00024 -0.00025 -0.00032 0.00024 0.00000 0.00008 -0.00015 -0.00026 -0.00001 -0.00010 0.00015 -0.00005 -0.00005 -0.00012 -0.00012 0.00005 0.00005 0.00012 0.00012 -0.00027 -0.00027 -0.00004 -0.00004 0.00029 0.00029 0.00004 0.00004 0.00007 0.00007 -0.00184 -0.00065 -0.00026 -0.00026 0.00025 0.00046 0.00025 0.00046 0.00025 -0.00006 -0.00039 -0.00039 0.00002 -0.00036 0.00002 -0.00035 0.00037 -0.00003 0.00037 -0.00003 -0.00044 -0.00044 -0.00029 -0.00029 -0.00093 -0.00061 -0.00065 -0.00147 0.00026 0.00133 0.00136 -0.00009 0.00050 -0.00041 -0.00009 0.00049 -0.00041 -0.00003 0.00075 -0.00071 -0.00004 0.00075 -0.00071 -0.00067 -0.00034 0.00101 -0.00067 -0.00034 0.00102 -0.00030 -0.00056 0.00086 -0.00030 -0.00056 0.00086 -0.00021 -0.00099 0.00119 -0.00021 -0.00098 0.00119 -0.00056 0.00047 0.00010 -0.00056 0.00046 0.00010 0.00028 -0.00035 -0.00002 -0.00125 -0.00185 -0.00026 -0.00086 -0.00260 -0.00319 0.00120 0.00181 0.00024 0.00084 0.00254 0.00315 0.00021 -0.00017 0.00075 0.00038 0.00029 -0.00005 -0.00037 -0.00071 -0.00014 0.00014 -0.00069 -0.00042 -0.00028 0.00012 0.00038 0.00078 -0.00004 -0.00038 0.00041 0.00007 -0.00032 0.00025 -0.00080 -0.00023 0.00035 -0.00020 0.00072 0.00016 -0.00072 0.00032 -0.00039 0.00065 0.00082 -0.00031 0.00043 -0.00070 0.00026 0.00080 -0.00029 0.00024 -0.00028 -0.00084 0.00026 -0.00030 0.00076 0.00023 -0.00027 -0.00081 -0.00087 -0.00031 0.00027 0.00082 0.00108 0.00108 -0.00139 -0.00051 -0.00050 -0.00050 0.00037 0.00034 0.00039 0.00033 0.00039 -0.00003 -0.00036 -0.00036 -0.00038 -0.00045 -0.00038 -0.00045 0.00029 -0.00008 0.00029 -0.00007 -0.00055 -0.00055 -0.00037 -0.00037 -0.00090 -0.00054 -0.00058 -0.00141 0.00047 0.00110 0.00114 -0.00022 0.00048 -0.00026 -0.00022 0.00047 -0.00026 -0.00002 0.00074 -0.00071 -0.00003 0.00074 -0.00071 -0.00109 -0.00031 0.00140 -0.00109 -0.00031 0.00141 -0.00030 -0.00062 0.00092 -0.00030 -0.00062 0.00091 -0.00036 -0.00139 0.00175 -0.00037 -0.00138 0.00175 -0.00084 0.00071 0.00014 -0.00084 0.00071 0.00014 0.00008 -0.00016 -0.00003 -0.00060 -0.00117 0.00011 -0.00047 -0.00198 -0.00256 0.00055 0.00111 -0.00013 0.00043 0.00193 0.00249 -0.00004 -0.00035 0.00049 0.00018 0.00038 0.00019 -0.00025 -0.00044 0.00009 0.00030 -0.00042 -0.00021 -0.00035 -0.00011 0.00026 0.00051 -0.00003 -0.00029 0.00034 0.00008 -0.00016 0.00049 -0.00056 0.00009 0.00019 -0.00044 0.00047 -0.00016 -0.00048 0.00033 -0.00030 0.00050 0.00056 -0.00032 0.00033 -0.00055 0.00022 0.00075 -0.00041 0.00012 -0.00023 -0.00079 0.00038 -0.00017 0.00049 -0.00004 -0.00031 -0.00084 -0.00057 -0.00002 0.00031 0.00086 3.44712 3.44714 2.78226 1.87479 2.89433 2.89432 2.08950 2.69572 2.65082 2.69567 2.65075 2.79575 2.66620 2.66623 2.67007 2.06664 2.67005 2.06660 2.67537 2.06945 2.67540 2.06945 2.66724 2.66725 2.06703 2.06705 1.89464 2.00847 2.00818 1.79056 1.78314 1.93933 1.93936 1.92659 2.23506 2.12150 1.92665 2.23498 2.12152 1.89322 2.09654 2.29327 1.89315 2.09645 2.29342 2.04550 2.12089 2.11676 2.04557 2.12094 2.11665 2.07846 2.11991 2.08481 2.07854 2.11986 2.08478 2.07294 2.07055 2.13969 2.07285 2.07069 2.13964 2.08461 2.10580 2.09277 2.08455 2.10578 2.09284 -1.03367 1.03286 3.14113 2.24590 -0.90566 0.05725 -3.09431 -2.01231 1.11931 -2.24610 0.90465 -0.05726 3.09349 2.01229 -1.12015 -0.03790 3.12067 3.11290 -0.01171 -3.12754 0.02209 0.00309 -3.13047 0.03791 -3.12071 -3.11214 0.01242 3.12818 -0.02146 -0.00333 3.13021 0.00000 -3.12196 3.12201 0.00006 0.00992 -3.13510 -3.11020 0.02796 -0.01046 3.13477 3.10959 -0.02836 -3.13576 0.00725 -0.00219 3.14082 3.13535 -0.00762 0.00179 -3.14118 0.00004 3.13821 -3.13819 -0.00002 -0.00009 -3.13815 3.13794 -0.00012 3.13411 -0.00409 -0.00890 3.13609 -3.13354 0.00454 0.00943 -3.13568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000735 0.000123 0.004451 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.276033e-06 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 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 4 24 5 6 17 7 9 8 10 8 11 12 13 18 14 19 15 20 16 21 15 16 22 23 1.8236 1.8236 1.473 0.9924 1.5319 1.5319 1.1055 1.4263 1.4025 1.4263 1.4025 1.4795 1.4111 1.4111 1.4131 1.0939 1.4131 1.0938 1.4156 1.0951 1.4156 1.0951 1.4117 1.4117 1.094 1.094 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 3 3 3 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 1 1 9 2 2 10 11 11 13 12 12 14 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 5 6 17 6 17 17 7 9 9 8 10 10 8 11 11 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 10 16 16 13 22 22 14 23 23 108.6069 115.1078 115.0935 102.6725 102.1393 111.0524 111.0521 110.3979 128.0318 121.5682 110.4014 128.0278 121.569 108.4743 120.0806 131.4357 108.471 120.0758 131.4439 117.2609 121.5358 121.2015 117.2653 121.5387 121.1943 119.1037 121.4975 119.3984 119.1085 121.4945 119.3966 118.7918 118.7137 122.4945 118.7869 118.721 122.4921 119.4876 120.613 119.899 119.4843 120.6121 119.9032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D64 D65 D66 24 24 24 3 3 6 6 17 17 3 3 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 1 1 9 9 2 2 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 6 17 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 13 18 13 18 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 1 15 1 15 2 16 2 16 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 -59.2292 59.1875 179.9751 128.7146 -51.8235 3.274 -177.2642 -115.1835 64.2784 -128.7232 51.7695 -3.2731 177.2195 115.1846 -64.3228 -2.1693 178.821 178.3282 -0.6815 -179.2165 1.2546 0.1915 -179.3373 2.1669 -178.8209 -178.2886 0.7237 179.2519 -1.2231 -0.2062 179.3188 0.0016 -178.8582 178.8585 -0.0013 0.5775 -179.656 -178.1695 1.597 -0.6104 179.634 178.1398 -1.6158 -179.6386 0.3965 -0.1081 179.927 179.6101 -0.4184 0.0834 -179.9451 -0.0101 179.7634 -179.7816 -0.0081 0.0077 -179.7579 179.7685 0.0029 179.5432 -0.2319 -0.4919 179.733 -179.506 0.2614 0.5225 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.04449999999986 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s1s9;s2s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.251575 0.000000 5.710454 5.710304 0.000000 5.313255 5.313304 1.419688 0.000000 3.961050 6.331191 2.458039 1.526572 0.000000 6.331208 3.961035 2.458012 1.526623 2.379559 0.000000 4.485066 5.933006 3.480480 2.424883 1.428608 2.354224 0.000000 5.933013 4.485061 3.480475 2.424894 2.354215 1.428605 1.471463 0.000000 2.693817 7.698310 3.156295 2.619951 1.380602 3.738698 2.447516 3.668136 0.000000 7.698317 2.693808 3.156167 2.620010 3.738688 1.380594 3.668135 2.447509 5.073114 0.000000 4.001135 7.047389 4.707150 3.740621 2.447191 3.714973 1.387196 2.599086 2.852022 4.978895 0.000000 7.047395 4.001136 4.707135 3.740646 3.714967 2.447190 2.599081 1.387200 4.978899 2.852020 3.283071 0.000000 1.724764 8.568251 4.461699 3.850439 2.378106 4.691028 2.760357 4.210727 1.408351 6.069728 2.420058 5.330590 0.000000 8.568255 1.724761 4.461592 3.850484 4.691013 2.378092 4.210724 2.760354 6.069725 1.408339 5.330588 2.420064 6.871154 0.000000 2.690164 8.312808 5.106484 4.301629 2.791142 4.706440 2.403469 3.828395 2.459631 6.055147 1.407415 4.668338 1.392523 6.588240 0.000000 8.312808 2.690166 5.106420 4.301661 4.706424 2.791128 3.828385 2.403462 6.055143 2.459620 4.668333 1.407412 6.588236 1.392527 6.034759 0.000000 5.611846 5.611901 1.994599 1.114674 2.211740 2.211738 3.195388 3.195367 3.011988 3.012052 4.440261 4.440250 4.298792 4.298820 4.886426 4.886427 0.000000 2.849762 8.213461 3.111721 2.919522 2.163969 4.296110 3.447085 4.516608 1.090455 5.527581 3.942380 5.877585 2.182277 6.673459 3.444464 6.840737 3.066550 0.000000 8.213432 2.849791 3.111477 2.919547 4.296068 2.163944 4.516587 3.447069 5.527544 1.090462 5.877562 3.942385 6.673430 2.182292 6.840716 3.444475 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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 0.74381 1.22405 0.97435 1.00987 1.08735 0.92430 1.78389 1.80288 1.80226 0.22822 0.22691 0.22760 0.69050 0.92962 0.91466 0.53871 0.93574 0.96266 0.74381 1.22405 0.97435 1.00987 1.08736 0.92429 1.78402 1.80274 1.80227 0.22821 0.22692 0.22760 0.69216 0.92785 0.91479 0.54144 0.93283 0.96283 1.13230 0.85951 0.94523 0.89114 1.35487 1.12134 0.98564 0.55654 0.38182 0.18728 1.17435 0.81394 0.73569 0.63687 0.88752 0.82890 0.87140 0.09473 0.10744 0.17572 1.17435 0.81369 0.75517 0.40234 0.92764 0.90431 0.77339 -0.09802 -0.09519 0.20389 1.17435 0.81369 0.75516 0.40237 0.92720 0.90478 0.77334 -0.09624 -0.09642 0.20345 1.17431 0.81371 0.75426 0.43463 0.91608 0.92472 0.78559 -0.05813 -0.14687 0.20962 1.17431 0.81371 0.75425 0.43465 0.91649 0.92424 0.78566 -0.05889 -0.14625 0.20974 1.17431 0.81395 0.74726 0.56284 0.92766 0.93945 0.77860 0.04694 0.18114 0.21333 1.17431 0.81395 0.74726 0.56282 0.92659 0.94048 0.77865 0.04434 0.18421 0.21281 1.17432 0.81401 0.75030 0.54202 0.92044 0.94594 0.77157 0.06493 0.16828 0.23467 1.17432 0.81401 0.75030 0.54203 0.92025 0.94611 0.77159 0.06304 0.17057 0.23428 1.17437 0.81396 0.75500 0.60109 0.79781 0.95771 0.84112 -0.05154 0.01645 0.24853 1.17437 0.81396 0.75500 0.60110 0.79877 0.95663 0.84124 -0.05065 0.01567 0.24845 1.17435 0.81406 0.75230 0.51136 0.93423 0.91591 0.77847 0.07352 0.04204 0.22162 1.17435 0.81406 0.75230 0.51135 0.93486 0.91510 0.77865 0.07731 0.03780 0.22208 0.50787 0.23766 0.51186 0.20309 0.51186 0.20309 0.51823 0.23155 0.51823 0.23155 0.51341 0.22961 0.51341 0.22961 0.48808 0.16615 -0.0148 -2.1661 0.6008 2.2480 -117.7743 -100.1347 -105.0545 0.0638 0.0958 -1.9116 -10.1199 7.5198 2.6000 0.0638 0.0958 -1.9116 -12.8335 -62.2850 15.3848 -3.6603 -20.6279 6.6923 -3.6152 7.7036 6.7449 0.1342 -6656.5203 -1047.6819 -150.5786 26.1524 24.4601 18.3288 5.8654 23.8235 39.9073 -1129.5885 -1108.5226 -181.5236 -11.7402 7.3399 8.8366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04449999999986 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s1s9;s2s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.515029 0.000000 5.845621 5.844378 0.000000 5.432004 5.431850 1.473044 0.000000 4.086667 6.462273 2.536043 1.531882 0.000000 6.462339 4.086615 2.535835 1.531874 2.383328 0.000000 4.620299 6.074867 3.583451 2.429854 1.426337 2.358023 0.000000 6.074865 4.620356 3.583371 2.429878 2.358094 1.426310 1.479461 0.000000 2.793677 7.847469 3.210095 2.638414 1.402549 3.762545 2.469042 3.696355 0.000000 7.847497 2.793604 3.209374 2.638329 3.762478 1.402512 3.696256 2.468994 5.114447 0.000000 4.114074 7.219568 4.826773 3.764814 2.458287 3.744361 1.411083 2.634972 2.868004 5.034259 0.000000 7.219623 4.114135 4.826593 3.764815 3.744475 2.458220 2.635074 1.411102 5.034420 2.867886 3.347276 0.000000 1.823570 8.737285 4.536186 3.876446 2.404118 4.725385 2.796837 4.253890 1.413138 6.124594 2.442190 5.404417 0.000000 8.737360 1.823575 4.535453 3.876422 4.725420 2.404132 4.253915 2.796892 6.124682 1.413127 5.404356 2.442160 6.943908 0.000000 2.791425 8.488879 5.214083 4.332331 2.814548 4.742196 2.436842 3.870490 2.476576 6.114950 1.415590 4.739513 1.411735 6.665942 0.000000 8.488980 2.791531 5.213675 4.332362 4.742320 2.814563 3.870600 2.436930 6.115123 2.476538 4.739518 1.415603 6.666018 1.411734 6.112163 0.000000 5.712334 5.712661 2.026459 1.105519 2.187587 2.187576 3.148295 3.148319 3.016137 3.016303 4.409938 4.409925 4.297643 4.297893 4.873898 4.874032 0.000000 2.933872 8.345982 3.118780 2.931415 2.183694 4.313490 3.466670 4.539573 1.093855 5.557923 3.961821 5.927087 2.189760 6.716472 3.466871 6.892505 3.089661 0.000000 8.346063 2.933611 3.117893 2.931331 4.313409 2.183673 4.539466 3.466620 5.557919 1.093835 5.926932 3.961683 6.716396 2.189657 6.892340 3.466774 3.089902 5.805904 0.000000 4.965119 7.286760 5.718332 4.621421 3.461268 4.292632 2.192091 2.967653 3.963052 5.435020 1.095146 3.202183 3.431869 5.528212 2.173761 4.610760 5.275949 5.056828 6.424579 0.000000 7.286791 4.965214 5.718275 4.621428 4.292764 3.461192 2.967772 2.192074 5.435198 3.962933 3.202210 1.095143 5.528294 3.431834 4.610788 2.173751 5.275887 6.424756 5.056687 2.705101 0.000000 2.906994 9.401766 6.285142 5.425841 3.908317 5.778757 3.434939 4.800670 3.458162 7.130306 2.185881 5.497860 2.174772 7.584302 1.094023 6.904048 5.949207 4.357819 7.945409 2.510322 5.183430 0.000000 9.401844 2.907250 6.284742 5.425880 5.778883 3.908342 4.800778 3.435013 7.130479 3.458169 5.497852 2.185892 7.584372 2.174824 6.904039 1.094032 5.949344 7.945579 4.357765 5.183384 2.510295 7.602696 0.000000 5.883273 5.880829 0.992367 2.021754 2.725052 2.724491 3.559620 3.559360 3.392863 3.391334 4.709603 4.709126 4.560962 4.559336 5.125531 5.124507 2.864712 3.436233 3.434431 5.539840 5.539635 6.153198 6.152167 0.000000 1.3309448 0.1817300 0.1612347 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= 178 178 178 178 179 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 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= 7260 NPrTT= 36404 LenC2= 6349 LenP2D= 21142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.51D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 176 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1494.33263801824 -1494.38989502266 -0.057257004418 -1494.55789325505 -0.167998232389 -1494.55453102545 0.003362229594 -1494.59081338857 -0.036282363113 -1494.59183817004 -0.001024781471 -1494.59192455603 -0.000086385990 -1494.59193290856 -0.000008352536 -1494.59193658426 -0.000003675702 -1494.59194089942 -0.000004315152 -1494.59194110943 -0.000000210016 -1494.59194101614 0.000000093296 -1494.59194118592 -0.000000169783 -1494.59194119129 -0.000000005376 -1494.59194119143 -0.000000000139 -1494.59194119147 -0.000000000035 -1494.59194119147 0.000000000000 -1494.59194119 17 1.490048248003e+03 -5.882210643405e+03 1.718336539084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80625874e-03 -8.52223205e-01 2.36387809e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.045996054 0.008379202 -0.000913560 -0.045846532 0.009198409 -0.000242643 0.000395858 0.032402455 0.014476599 -0.000228603 -0.012747356 -0.012880299 -0.014430326 -0.007779763 -0.004533455 0.014245340 -0.008036627 -0.004753504 -0.009913828 0.012405265 -0.002649472 0.010111551 0.012214429 -0.002783555 0.005041371 0.004395914 -0.000789035 -0.004943117 0.004502022 -0.000717237 0.004545397 -0.009228300 0.001815714 -0.004700435 -0.009140684 0.001874212 -0.022789198 0.002352597 0.000003890 0.022809647 0.001955102 -0.000300141 -0.002367712 -0.012955603 0.001897826 0.002158172 -0.012988820 0.001850786 -0.000024634 -0.005730884 0.003517218 0.001208862 0.001970502 -0.000471780 -0.001191150 0.001971789 -0.000460381 -0.000528669 -0.004616782 0.000772195 0.000458766 -0.004622776 0.000763333 0.002570609 -0.000770407 0.000140059 -0.002585375 -0.000733503 0.000175685 0.000007950 -0.002396182 0.004207546 0.045996054 0.011123991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1494.60506729979 -1494.60522593074 -0.000158630952 -1494.60520864042 0.000017290316 -1494.60523670163 -0.000028061204 -1494.60525468576 -0.000017984134 -1494.60525323362 0.000001452144 -1494.60525518381 -0.000001950196 -1494.60525517907 0.000000004742 -1494.60525520706 -0.000000027988 -1494.60525520708 -0.000000000022 -1494.60525520726 -0.000000000182 -1494.60525520727 -0.000000000010 -1494.60525521 12 1.489174691750e+03 -5.839889385815e+03 1.697649356603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710690 -100.710689 -18.779647 -9.979959 -9.979754 -9.979745 -9.937865 -9.937713 -9.934706 -9.934692 -9.934645 -9.934631 -9.933360 -9.933351 -9.933312 -9.933299 -9.189705 -9.189695 -7.015463 -7.015463 -7.001770 -7.001770 -7.001347 -7.001346 -0.946520 -0.835789 -0.818788 -0.796505 -0.764431 -0.733608 -0.707873 -0.702170 -0.653875 -0.643634 -0.592050 -0.558670 -0.545400 -0.540759 -0.496820 -0.467135 -0.451948 -0.445182 -0.427476 -0.420265 -0.415331 -0.412554 -0.396340 -0.395781 -0.366022 -0.358743 -0.358109 -0.351810 -0.330377 -0.329683 -0.318113 -0.294925 -0.290629 -0.276614 -0.276444 -0.258233 -0.251536 -0.250986 -0.235914 -0.209530 -0.088443 -0.078434 -0.053746 -0.025201 -0.024309 -0.019793 0.035360 0.061579 0.087468 0.088709 0.108037 0.110859 0.118991 0.121145 0.131693 0.146004 0.150764 0.161304 0.174098 0.184941 0.189789 0.201587 0.211700 0.235629 0.246134 0.250023 0.250389 0.259520 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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 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 O 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 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 0.74383 1.22402 0.97466 1.01022 1.08884 0.92762 1.78252 1.80255 1.80243 0.22887 0.22727 0.22787 0.66594 0.92140 0.91339 0.57806 0.95323 0.97935 0.74383 1.22402 0.97466 1.01022 1.08885 0.92760 1.78267 1.80240 1.80243 0.22886 0.22728 0.22787 0.66789 0.91944 0.91340 0.58094 0.95037 0.97931 1.13240 0.85942 0.95116 0.90753 1.35295 1.08487 0.98742 0.56204 0.38486 0.20510 1.17439 0.81392 0.73405 0.64633 0.88088 0.80837 0.87878 0.10516 0.08991 0.18863 1.17437 0.81372 0.75327 0.42735 0.91731 0.90224 0.77351 -0.08396 -0.09282 0.20904 1.17437 0.81372 0.75326 0.42734 0.91683 0.90276 0.77350 -0.08221 -0.09410 0.20874 1.17434 0.81374 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24 Cl Cl O C C C C C C C C C C C C C H H H H H H H H -0.052065 -0.052054 -0.427751 -0.320430 0.205967 0.205776 0.198132 0.198014 -0.374591 -0.374494 -0.378689 -0.378644 -0.103344 -0.103355 -0.213264 -0.213317 0.259303 0.285735 0.285763 0.247448 0.247434 0.257570 0.257568 0.343286 0.00000 -6.74204530e-03 -9.41112288e-01 2.35281925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0171 -2.3921 0.5980 2.4657 -121.8863 -99.9587 -105.6752 0.0976 0.1263 -1.4671 -12.7129 9.2148 3.4982 0.0976 0.1263 -1.4671 -13.4159 -67.1835 12.2405 -3.6189 -24.8606 5.8522 -3.6544 7.5851 7.9496 0.1901 -7052.0651 -1079.3640 -148.1248 28.0739 26.2958 19.2305 10.9364 25.0472 36.5979 -1174.9954 -1161.1290 -185.1459 -13.5631 7.8267 9.2913 0 -1494.6052552 7.287E-9 2.356E-4 -9.4517532,6.8509448,2.6008084,0.0725346,0.0938646,-1.0907174 C01 [X(C13H8Cl2O1)] -0.006742 -0.9411123 0.2352819 @ 0.000071151 -0.000048945 -0.000002182 -0.000073172 -0.000045561 -0.000002847 -0.000007677 -0.000584610 -0.000170601 0.000003203 -0.000014652 0.000267303 -0.000178622 0.000327024 0.000097614 0.000186314 0.000321364 0.000099209 0.000239049 -0.000246743 0.000036458 -0.000245321 -0.000246351 0.000028307 0.000559978 0.000231413 -0.000046826 -0.000557992 0.000244191 -0.000035103 -0.000258498 0.000005711 0.000010897 0.000259334 0.000003313 0.000008331 -0.000750383 -0.000228878 0.000051403 0.000748093 -0.000240730 0.000044030 0.000551472 0.000056205 0.000005081 -0.000549335 0.000066041 0.000014377 0.000004658 0.000261436 -0.000002308 -0.000150112 -0.000093550 0.000003602 0.000149895 -0.000095030 -0.000000447 -0.000097885 0.000057549 -0.000017474 0.000097380 0.000055909 -0.000018238 -0.000054527 0.000099126 -0.000036602 0.000055157 0.000098986 -0.000037311 -0.000002159 0.000016782 -0.000296670 243.04449999999986 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s1s9;s2s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000261770 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04449999999986 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s1s9;s2s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29368.inp" -scrdir="/scratch/" chk=000261770-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000766 0.000237 0.006505 0.002345 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.114573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.4601059420 192 440 192 64 64 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 0 243.04449999999986 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s1s9;s2s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.515029 0.000000 5.845620 5.844378 0.000000 5.432005 5.431850 1.473044 0.000000 4.086667 6.462273 2.536043 1.531882 0.000000 6.462339 4.086615 2.535835 1.531874 2.383328 0.000000 4.620299 6.074866 3.583450 2.429854 1.426337 2.358023 0.000000 6.074866 4.620356 3.583371 2.429878 2.358094 1.426310 1.479461 0.000000 2.793678 7.847469 3.210095 2.638414 1.402549 3.762545 2.469042 3.696355 0.000000 7.847497 2.793604 3.209374 2.638329 3.762478 1.402511 3.696255 2.468994 5.114447 0.000000 4.114074 7.219567 4.826772 3.764814 2.458286 3.744361 1.411083 2.634972 2.868004 5.034259 0.000000 7.219623 4.114135 4.826593 3.764815 3.744475 2.458220 2.635073 1.411102 5.034419 2.867885 3.347275 0.000000 1.823570 8.737285 4.536186 3.876446 2.404118 4.725385 2.796837 4.253890 1.413138 6.124594 2.442190 5.404417 0.000000 8.737360 1.823574 4.535453 3.876422 4.725420 2.404133 4.253915 2.796892 6.124682 1.413127 5.404356 2.442160 6.943908 0.000000 2.791425 8.488878 5.214083 4.332331 2.814547 4.742196 2.436842 3.870490 2.476577 6.114949 1.415590 4.739513 1.411735 6.665942 0.000000 8.488980 2.791531 5.213674 4.332361 4.742320 2.814563 3.870600 2.436930 6.115123 2.476537 4.739518 1.415603 6.666018 1.411734 6.112163 0.000000 5.712334 5.712661 2.026459 1.105519 2.187587 2.187576 3.148296 3.148319 3.016137 3.016303 4.409937 4.409925 4.297643 4.297893 4.873897 4.874032 0.000000 2.933872 8.345981 3.118779 2.931415 2.183694 4.313490 3.466670 4.539573 1.093855 5.557923 3.961821 5.927086 2.189759 6.716472 3.466871 6.892505 3.089660 0.000000 8.346064 2.933610 3.117893 2.931331 4.313410 2.183674 4.539466 3.466621 5.557919 1.093836 5.926933 3.961683 6.716397 2.189657 6.892341 3.466775 3.089902 5.805904 0.000000 4.965120 7.286759 5.718332 4.621421 3.461268 4.292632 2.192091 2.967653 3.963053 5.435019 1.095146 3.202182 3.431869 5.528211 2.173761 4.610760 5.275949 5.056828 6.424579 0.000000 7.286792 4.965214 5.718275 4.621428 4.292765 3.461192 2.967772 2.192075 5.435199 3.962932 3.202210 1.095144 5.528295 3.431834 4.610788 2.173751 5.275887 6.424757 5.056688 2.705101 0.000000 2.906994 9.401766 6.285141 5.425841 3.908316 5.778757 3.434940 4.800670 3.458162 7.130305 2.185882 5.497860 2.174773 7.584303 1.094024 6.904048 5.949208 4.357819 7.945410 2.510323 5.183431 0.000000 9.401844 2.907250 6.284742 5.425880 5.778883 3.908342 4.800778 3.435013 7.130480 3.458169 5.497852 2.185892 7.584372 2.174824 6.904039 1.094032 5.949344 7.945579 4.357765 5.183384 2.510294 7.602697 0.000000 5.883273 5.880828 0.992367 2.021755 2.725052 2.724491 3.559619 3.559359 3.392863 3.391334 4.709603 4.709125 4.560962 4.559336 5.125531 5.124506 2.864711 3.436232 3.434431 5.539840 5.539635 6.153198 6.152167 0.000000 C13H8Cl2O 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 0 243.04449999999986 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClClOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s1s9;s2s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3309450 0.1817300 0.1612348 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= 7260 NPrTT= 36404 LenC2= 6349 LenP2D= 21142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.51D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 175 176 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1494.37444629971 -1494.41755438908 -0.043108089376 -1494.57741755790 -0.159863168811 -1494.57141627722 0.006001280672 -1494.59933475206 -0.027918474839 -1494.60509168622 -0.005756934155 -1494.60525882610 -0.000167139886 -1494.60526773333 -0.000008907231 -1494.60527252002 -0.000004786684 -1494.60525694542 0.000015574603 -1494.60525718522 -0.000000239807 -1494.60525711507 0.000000070154 -1494.60525725052 -0.000000135451 -1494.60525725542 -0.000000004900 -1494.60525725569 -0.000000000266 -1494.60525725570 -0.000000000013 -1494.60525725569 0.000000000013 -1494.60525726 17 1.489174645151e+03 -5.839889221767e+03 1.697649213418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 402653184 MDV= 230868723 LenX= 230868723 LenY= 230831418 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= 18528 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254451. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.09D-14 1.33D-09 XBig12= 7.33D+02 1.91D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.09D-14 1.33D-09 XBig12= 8.28D+01 1.87D+00. 72 vectors produced by pass 2 Test12= 1.09D-14 1.33D-09 XBig12= 8.97D-01 2.13D-01. 72 vectors produced by pass 3 Test12= 1.09D-14 1.33D-09 XBig12= 1.32D-03 4.80D-03. 63 vectors produced by pass 4 Test12= 1.09D-14 1.33D-09 XBig12= 3.54D-07 5.89D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.33D-09 XBig12= 5.12D-11 6.77D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.33D-09 XBig12= 9.07D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.552 0.000 152.669 -0.004 -6.513 67.976 529.761 0.001 334.816 -0.010 -21.355 106.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.800S Thu Mar 8 08:33:47 2018 -100.71069 -100.71069 -18.77966 -9.97996 -9.97975 -9.97975 -9.93786 -9.93771 -9.93471 -9.93469 -9.93465 -9.93463 -9.93336 -9.93335 -9.93331 -9.93330 -9.18971 -9.18970 -7.01547 -7.01546 -7.00177 -7.00177 -7.00135 -7.00135 -0.94653 -0.83579 -0.81879 -0.79651 -0.76443 -0.73361 -0.70787 -0.70217 -0.65388 -0.64363 -0.59205 -0.55867 -0.54540 -0.54076 -0.49682 -0.46714 -0.45195 -0.44518 -0.42748 -0.42027 -0.41533 -0.41256 -0.39634 -0.39578 -0.36602 -0.35875 -0.35811 -0.35181 -0.33038 -0.32968 -0.31811 -0.29493 -0.29063 -0.27661 -0.27644 -0.25823 -0.25154 -0.25099 -0.23592 -0.20953 -0.08844 -0.07843 -0.05375 -0.02520 -0.02431 -0.01980 0.03536 0.06158 0.08746 0.08871 0.10804 0.11086 0.11900 0.12114 0.13169 0.14601 0.15076 0.16130 0.17410 0.18494 0.18978 0.20160 0.21170 0.23563 0.24612 0.25002 0.25039 0.25950 0.26821 0.27825 0.29997 0.30142 0.31355 0.31384 0.32607 0.32812 0.33385 0.34219 0.35193 0.36388 0.36514 0.36794 0.36959 0.37017 0.38782 0.39268 0.39456 0.40327 0.40939 0.42938 0.43448 0.44343 0.44633 0.46990 0.48492 0.49818 0.50176 0.51184 0.51875 0.53502 0.54641 0.56849 0.58303 0.60299 0.61964 0.62443 0.63056 0.64982 0.66603 0.68338 0.68962 0.69335 0.73366 0.74833 0.76308 0.77299 0.77485 0.79073 0.79790 0.84805 0.85042 0.89317 0.91783 0.92829 0.94839 0.96419 0.98176 0.98508 1.00059 1.00401 1.06250 1.09463 1.12759 1.13727 1.15229 1.17920 1.18422 1.23423 1.27083 1.33895 1.37527 1.41806 1.43669 1.63510 5.86764 5.86916 5.89961 5.90120 5.90133 5.90417 8.79227 8.82821 22.22715 22.40907 22.48438 22.55447 22.55663 22.59816 22.62988 22.65033 22.68908 22.70497 22.70925 22.76807 22.79403 41.47538 217.69320 217.73498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O C C C C C C C C C C C C C H H H H H H H H -0.052082 -0.052080 -0.427765 -0.320353 0.205868 0.205758 0.198174 0.198029 -0.374588 -0.374526 -0.378705 -0.378662 -0.103305 -0.103291 -0.213285 -0.213338 0.259296 0.285744 0.285778 0.247456 0.247446 0.257575 0.257570 0.343288 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 O C C C C C C C C C C C C C -0.052082 -0.052080 -0.084477 -0.061057 0.205868 0.205758 0.198174 0.198029 -0.088844 -0.088749 -0.131250 -0.131216 -0.103305 -0.103291 0.044290 0.044232 0.00000 -1.34372347e-04 -9.49720199e-01 1.97564036e-01 2.94551665e+02 1.85680815e-04 1.52668700e+02 -3.73989841e-03 -6.51288465e+00 6.79761896e+01 -3.7364 0.0010 0.0012 0.0017 3.0674 10.5008 40.0846 102.7577 106.8841 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 40.0824 102.7560 106.8824 124.0027 135.5365 198.9983 225.4288 236.7397 261.2472 331.3715 362.6139 374.8358 380.7455 390.7459 446.0807 448.9281 523.2531 534.7650 564.8874 565.5286 607.1380 668.9746 669.8758 718.5014 756.3251 763.0507 821.1385 828.3467 838.7329 880.2698 902.7757 905.3585 955.6019 957.0482 974.7800 994.9529 1061.0164 1063.3218 1110.2838 1124.9773 1173.4517 1176.3979 1194.5777 1205.8787 1230.2897 1265.9646 1288.9437 1354.6588 1365.6285 1368.7736 1415.6528 1424.6823 1443.1534 1475.7605 1585.6053 1585.6764 1610.5280 1610.6804 3026.7274 3139.7349 3142.3776 3164.0635 3164.3763 3170.6032 3171.1535 3542.5605 14.8820 6.7071 8.5219 6.2565 4.6998 7.0352 7.1561 14.3222 5.0999 5.9197 4.3127 1.4235 3.8630 6.1914 3.2941 3.5173 6.4850 4.9729 6.3692 3.4495 6.3143 7.4371 4.9425 5.8125 3.4550 5.0775 1.6434 2.7058 1.6354 2.6639 1.7504 1.4834 1.3930 1.3521 6.1249 7.0170 1.8493 2.1471 2.0972 1.6858 1.8298 2.1978 1.5900 1.2931 1.6934 1.3132 2.0636 1.1842 10.7276 3.3947 3.7214 4.5220 2.5220 4.6117 8.2838 8.0772 7.9734 7.4183 1.0832 1.0898 1.0897 1.0933 1.0934 1.0960 1.0961 1.0663 0.0141 0.0417 0.0574 0.0567 0.0509 0.1641 0.2143 0.4729 0.2051 0.3830 0.3341 0.1178 0.3299 0.5570 0.3862 0.4177 1.0461 0.8379 1.1975 0.6500 1.3714 1.9610 1.3067 1.7679 1.1644 1.7418 0.6529 1.0939 0.6778 1.2162 0.8405 0.7164 0.7495 0.7297 3.4289 4.0927 1.2266 1.4303 1.5232 1.2570 1.4845 1.7920 1.3368 1.1079 1.5101 1.2400 2.0200 1.2804 11.7873 3.7473 4.3941 5.4078 3.0948 5.9176 12.2707 11.9658 12.1851 11.3390 5.8466 6.3299 6.3400 6.4486 6.4506 6.4913 6.4946 7.8843 0.0936 0.0009 0.6573 0.0776 0.0932 0.0103 0.5513 0.0320 0.7910 1.7628 4.7366 60.7665 1.3000 83.3805 1.9197 29.3985 2.6203 0.6346 1.4900 3.8485 14.2210 37.0533 2.3139 1.6098 2.7686 18.6063 111.2977 3.2754 0.1822 22.6755 9.6233 15.8126 0.0915 0.2709 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