Gaussian 09 GINC-KIMIK2030 CBGUSER 000237920 EM64L-G09RevD.01 9-Jan-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 323.1109999999998 0 1 AuxInfo=1/0/N:12,16,15,18,10,9,17,11,14,19,20,13,2,1,7,8,4,5,6,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,19.1/rA:28ClClSO1OO1NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s3s9;s1s9;s9;s3s7s8;s7;s11;s12;s2s15s16;s14;s4s8s18;s5s6s14;s10;s10;s12;s7;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2155.inp" -scrdir="/scratch/" chk=000237920.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 000237920 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 18 18 11 17 10 13 19 20 28 20 13 14 24 13 19 10 11 12 21 22 15 16 23 18 20 17 25 17 26 19 27 1.7256 1.7219 1.8211 1.7654 1.2057 1.377 0.999 1.2017 1.4076 1.409 1.0252 1.3058 1.4404 1.4872 1.4047 1.4087 1.1179 1.1125 1.3976 1.3947 1.0984 1.3545 1.5004 1.3954 1.0917 1.3984 1.0914 1.4883 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 13 13 14 13 10 10 11 3 3 3 9 9 21 1 1 9 9 9 16 3 3 7 7 7 18 11 11 17 12 12 17 2 2 15 14 14 19 4 4 8 5 5 6 3 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 14 24 24 19 11 12 12 9 21 22 21 22 22 9 15 15 16 23 23 7 8 8 18 20 20 17 25 25 17 26 26 15 16 16 19 27 27 8 18 18 6 14 14 104.6938 112.7029 116.9947 123.226 119.7793 121.3185 122.4548 119.5196 118.0245 109.0867 110.4516 106.4506 111.4896 113.6502 105.5601 120.4476 117.3916 122.1582 121.043 119.4417 119.5154 113.4099 122.0183 124.5717 121.3122 117.6517 121.0361 117.916 120.9956 121.0884 118.9891 120.4477 120.5631 118.9308 119.2064 121.8625 120.9954 122.5483 116.4562 120.4069 124.7888 114.8033 121.0579 109.8576 129.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 28 28 14 14 24 24 13 13 24 24 19 19 13 13 11 11 11 12 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 23 23 7 7 20 20 7 7 18 18 11 11 25 25 12 12 26 26 14 14 27 27 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 10 10 10 13 13 20 20 13 13 13 13 14 14 14 14 13 13 19 19 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19 9 21 22 7 8 6 14 3 8 3 8 18 20 18 20 3 7 4 18 3 21 22 3 21 22 1 15 1 15 16 23 16 23 17 25 17 25 17 26 17 26 19 27 19 27 5 6 5 6 2 16 2 16 2 15 2 15 4 8 4 8 91.9684 -30.9033 -145.0221 177.9761 -1.9338 -0.0587 179.9418 -179.6224 0.2848 0.3476 -179.7452 -0.2462 179.724 179.7827 -0.2471 -179.8957 0.2046 178.9847 -0.6703 91.3135 -146.4378 -27.2851 -89.0742 33.1745 152.3271 1.1066 -179.5005 -178.5112 0.8817 179.5068 -0.4959 -0.8638 179.1335 179.1271 -0.7699 -0.2835 179.8195 0.2605 -179.8581 -179.7368 0.1446 -0.2532 179.8705 179.7775 -0.0987 0.015 -179.9845 179.9853 -0.0141 179.8512 -0.3595 -0.2519 179.5374 -179.8407 0.3706 0.278 -179.5106 -178.9416 0.6961 0.9418 -179.4205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 8913 LenP2D= 27694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.73D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00667 0.00758 0.01004 0.01454 0.01576 0.01646 0.01659 0.01754 0.01866 0.01988 0.01998 0.02013 0.02091 0.02117 0.02125 0.02135 0.02140 0.02143 0.02267 0.02287 0.04738 0.05882 0.06156 0.07312 0.11781 0.13211 0.14022 0.15911 0.15979 0.16003 0.16021 0.16137 0.16535 0.21384 0.22429 0.22599 0.23692 0.23794 0.24506 0.24673 0.24957 0.24991 0.24997 0.25000 0.25038 0.25334 0.25620 0.27034 0.28911 0.30279 0.31854 0.32339 0.33001 0.33220 0.33551 0.33846 0.34356 0.34500 0.34624 0.34684 0.38514 0.41303 0.41895 0.42571 0.43448 0.43606 0.44714 0.45778 0.46033 0.46489 0.47807 0.49097 0.49546 0.52562 0.64236 0.93052 1.02999 RFO step: Lambda=-3.23097676D-06. 1 2 3 0.00275707 0.00000497 0.00000000 0.00000349 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.45315 3.43848 3.63344 3.45275 2.38653 2.65723 1.87714 2.35461 2.63299 2.64289 1.93596 2.48529 2.71655 2.84148 2.67871 2.68697 2.07879 2.07960 2.65924 2.66576 2.06858 2.60301 2.81708 2.66257 2.06437 2.66110 2.06563 2.79727 2.06404 1.72370 1.92930 2.07523 2.13606 2.07190 2.11088 2.14545 2.09460 2.04296 1.97579 1.82134 1.78849 1.94749 1.97831 1.94081 2.08718 2.04970 2.14630 2.12386 2.06484 2.09436 1.98953 2.13369 2.15997 2.09894 2.05145 2.13279 2.05321 2.11320 2.11677 2.07092 2.10596 2.10631 2.06914 2.08493 2.12912 2.09937 2.09946 2.08429 2.11353 2.14818 2.02137 2.15635 1.92194 2.20489 1.51343 -0.60754 -2.63273 -3.08746 0.05633 -0.00044 3.13851 -3.12651 0.01285 0.01394 -3.12988 -0.01557 3.13007 3.12712 -0.01043 -3.12996 0.01404 3.09105 -0.03536 1.40089 -2.83388 -0.62663 -1.76120 0.28723 2.49447 -0.02416 3.12275 3.13735 0.00108 -3.12217 0.03665 0.00011 -3.12426 -3.13815 0.00630 -0.00177 -3.14050 -0.00054 3.14079 3.12354 -0.01831 -0.00741 -3.13702 3.12994 0.00033 -0.00108 3.13777 -3.13855 0.00031 -3.13894 0.00129 -0.00021 3.14002 3.14004 -0.00018 -0.00129 -3.14151 -3.09404 0.03203 0.03567 -3.12144 0.00000 0.00000 0.00001 0.00017 0.00010 -0.00013 0.00006 -0.00010 -0.00005 0.00007 0.00000 -0.00007 -0.00009 -0.00009 -0.00012 0.00001 0.00003 0.00001 -0.00006 -0.00003 0.00001 0.00002 -0.00011 -0.00011 -0.00003 -0.00010 -0.00003 -0.00014 -0.00001 0.00040 -0.00001 -0.00003 -0.00001 0.00005 0.00000 -0.00009 0.00013 -0.00004 -0.00003 0.00004 0.00000 0.00002 -0.00004 0.00002 -0.00006 -0.00003 0.00009 -0.00002 0.00000 0.00002 -0.00007 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00010 0.00006 0.00004 -0.00004 0.00001 0.00002 -0.00007 -0.00003 0.00010 -0.00003 -0.00001 0.00004 -0.00006 0.00001 0.00005 -0.00014 0.00002 0.00011 0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00008 0.00004 0.00006 0.00000 0.00002 -0.00003 -0.00006 0.00001 -0.00002 0.00011 0.00008 0.00031 -0.00024 -0.00004 0.00000 0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00009 -0.00011 -0.00007 -0.00006 0.00008 -0.00009 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00030 0.00027 -0.00034 0.00023 0.00067 0.00044 0.00085 0.00025 0.00002 -0.00031 0.00001 -0.00011 -0.00006 0.00024 -0.00005 0.00007 -0.00011 -0.00032 -0.00016 0.00019 -0.00011 -0.00002 0.00004 -0.00001 0.00000 -0.00008 -0.00035 -0.00006 -0.00016 -0.00015 -0.00008 -0.00019 0.00002 0.00084 -0.00025 -0.00008 -0.00009 0.00016 -0.00003 0.00005 0.00025 -0.00031 -0.00036 0.00001 -0.00030 0.00022 0.00012 0.00027 -0.00030 -0.00039 0.00070 -0.00003 -0.00019 0.00022 -0.00005 0.00004 0.00001 -0.00004 -0.00008 0.00012 -0.00079 0.00046 0.00033 -0.00011 0.00013 -0.00002 -0.00024 -0.00031 0.00055 0.00003 -0.00009 0.00005 0.00003 0.00000 0.00004 -0.00004 -0.00020 0.00024 -0.00042 -0.00048 -0.00066 -0.00133 -0.00219 -0.00081 0.00103 -0.00036 0.00051 -0.00181 -0.00094 -0.00039 -0.00065 0.00101 0.00075 0.00154 0.00060 0.00767 -0.00169 0.00082 0.00074 0.00138 0.00011 0.00003 0.00067 -0.00005 -0.00078 0.00063 -0.00009 0.00049 0.00075 -0.00017 0.00009 -0.00056 -0.00021 0.00015 0.00050 0.00037 0.00033 0.00010 0.00006 -0.00078 -0.00057 -0.00051 -0.00029 -0.00171 0.00019 -0.00198 -0.00008 0.00041 0.00006 0.00006 -0.00029 -0.00067 -0.00031 -0.00063 -0.00027 -0.00779 0.00178 -0.00800 0.00157 -0.00044 -0.00026 -0.00045 0.00005 0.00007 0.00015 0.00009 0.00005 -0.00003 -0.00010 0.00005 -0.00012 -0.00009 0.00004 -0.00001 -0.00014 0.00017 0.00003 -0.00012 -0.00003 0.00003 0.00012 0.00018 -0.00007 0.00008 -0.00001 0.00001 -0.00005 -0.00005 -0.00027 0.00028 -0.00001 0.00003 -0.00001 -0.00008 -0.00021 0.00004 0.00018 0.00009 0.00010 -0.00003 0.00006 -0.00023 0.00004 0.00008 0.00027 -0.00035 0.00001 0.00017 -0.00017 -0.00005 -0.00002 0.00007 -0.00003 0.00016 -0.00013 0.00038 -0.00020 -0.00017 0.00000 -0.00008 0.00007 0.00004 0.00017 -0.00021 -0.00008 0.00001 0.00006 -0.00008 0.00005 0.00005 -0.00038 0.00037 0.00001 -0.00009 -0.00027 -0.00034 0.00079 0.00190 -0.00012 0.00010 0.00173 0.00059 0.00190 0.00077 -0.00039 -0.00080 -0.00056 -0.00097 -0.00044 0.00079 -0.00126 -0.00219 -0.00284 -0.00261 -0.00270 -0.00223 -0.00200 -0.00209 -0.00081 0.00041 -0.00140 -0.00018 -0.00026 -0.00042 0.00031 0.00015 0.00122 0.00082 0.00003 -0.00037 -0.00028 -0.00029 -0.00012 -0.00013 -0.00111 -0.00073 -0.00068 -0.00030 0.00096 0.00119 0.00054 0.00077 -0.00029 0.00001 0.00011 0.00041 0.00042 0.00011 0.00043 0.00012 0.00140 0.00235 0.00102 0.00197 0.00023 0.00018 0.00040 0.00030 0.00009 -0.00016 0.00010 -0.00006 -0.00008 0.00015 0.00000 -0.00004 -0.00021 -0.00028 -0.00017 0.00005 0.00007 0.00000 -0.00009 -0.00003 0.00003 0.00003 -0.00016 -0.00013 -0.00009 -0.00017 -0.00006 -0.00025 -0.00003 0.00057 0.00003 -0.00009 -0.00006 0.00015 -0.00012 -0.00016 0.00029 -0.00014 -0.00027 0.00011 -0.00033 0.00027 -0.00011 0.00030 -0.00023 -0.00012 0.00034 -0.00003 -0.00002 0.00004 -0.00010 0.00002 0.00008 -0.00007 0.00008 -0.00001 -0.00041 0.00026 0.00015 -0.00011 0.00006 0.00005 -0.00020 -0.00014 0.00034 -0.00004 -0.00008 0.00011 -0.00005 0.00006 0.00009 -0.00042 0.00017 0.00025 -0.00051 -0.00076 -0.00100 -0.00055 -0.00029 -0.00093 0.00113 0.00137 0.00111 0.00010 -0.00016 -0.00078 -0.00145 0.00045 -0.00023 0.00110 0.00138 0.00642 -0.00387 -0.00202 -0.00188 -0.00133 -0.00212 -0.00197 -0.00143 -0.00086 -0.00036 -0.00077 -0.00027 0.00023 0.00033 0.00013 0.00024 0.00066 0.00061 0.00018 0.00013 0.00009 0.00004 -0.00002 -0.00007 -0.00190 -0.00130 -0.00119 -0.00059 -0.00075 0.00138 -0.00144 0.00069 0.00012 0.00007 0.00017 0.00012 -0.00025 -0.00020 -0.00020 -0.00015 -0.00639 0.00413 -0.00698 0.00353 3.45338 3.43866 3.63384 3.45305 2.38663 2.65708 1.87724 2.35455 2.63291 2.64304 1.93596 2.48525 2.71634 2.84121 2.67854 2.68702 2.07886 2.07960 2.65915 2.66573 2.06862 2.60304 2.81691 2.66244 2.06428 2.66093 2.06557 2.79703 2.06401 1.72427 1.92932 2.07513 2.13600 2.07205 2.11076 2.14529 2.09489 2.04283 1.97552 1.82145 1.78816 1.94776 1.97820 1.94112 2.08695 2.04958 2.14664 2.12383 2.06482 2.09440 1.98942 2.13371 2.16005 2.09887 2.05152 2.13278 2.05280 2.11345 2.11692 2.07081 2.10602 2.10636 2.06895 2.08478 2.12945 2.09933 2.09939 2.08440 2.11347 2.14824 2.02146 2.15593 1.92211 2.20515 1.51292 -0.60829 -2.63373 -3.08800 0.05604 -0.00137 3.13964 -3.12514 0.01396 0.01404 -3.13005 -0.01635 3.12861 3.12757 -0.01066 -3.12886 0.01542 3.09747 -0.03923 1.39887 -2.83575 -0.62796 -1.76331 0.28525 2.49305 -0.02502 3.12239 3.13659 0.00081 -3.12194 0.03698 0.00025 -3.12401 -3.13749 0.00691 -0.00159 -3.14037 -0.00045 3.14083 3.12352 -0.01838 -0.00931 -3.13832 3.12875 -0.00026 -0.00184 3.13916 -3.13999 0.00100 -3.13882 0.00136 -0.00004 3.14014 3.13978 -0.00038 -0.00150 3.14152 -3.10043 0.03616 0.02869 -3.11791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000089 0.008873 0.002756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.918689e-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 R27 R28 R29 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 18 18 11 17 10 13 19 20 28 20 13 14 24 13 19 10 11 12 21 22 15 16 23 18 20 17 25 17 26 19 27 1.8273 1.8196 1.9227 1.8271 1.2629 1.4061 0.9933 1.246 1.3933 1.3986 1.0245 1.3152 1.4375 1.5036 1.4175 1.4219 1.1001 1.1005 1.4072 1.4107 1.0946 1.3775 1.4907 1.409 1.0924 1.4082 1.0931 1.4803 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 20 13 13 14 13 10 10 11 3 3 3 9 9 21 1 1 9 9 9 16 3 3 7 7 7 18 11 11 17 12 12 17 2 2 15 14 14 19 4 4 8 5 5 6 3 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 14 24 24 19 11 12 12 9 21 22 21 22 22 9 15 15 16 23 23 7 8 8 18 20 20 17 25 25 17 26 26 15 16 16 19 27 27 8 18 18 6 14 14 98.761 110.5407 118.9018 122.387 118.7111 120.9442 122.9255 120.0115 117.0533 113.2046 104.355 102.4729 111.5827 113.3486 111.2004 119.5864 117.4391 122.9738 121.6882 118.3064 119.9981 113.9914 122.2511 123.7573 120.2604 117.5392 122.2 117.6405 121.0774 121.2819 118.6549 120.6626 120.6825 118.5531 119.4575 121.9893 120.2851 120.2905 119.4209 121.0961 123.0819 115.816 123.5496 110.1191 126.3311 -DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 13 13 13 10 10 28 28 14 14 24 24 13 13 24 24 19 19 13 13 11 11 11 12 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 23 23 7 7 20 20 7 7 18 18 11 11 25 25 12 12 26 26 14 14 27 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 10 10 10 13 13 20 20 13 13 13 13 14 14 14 14 13 13 19 19 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 9 21 22 7 8 6 14 3 8 3 8 18 20 18 20 3 7 4 18 3 21 22 3 21 22 1 15 1 15 16 23 16 23 17 25 17 25 17 26 17 26 19 27 19 27 5 6 5 6 2 16 2 16 2 15 2 15 4 8 4 86.7129 -34.8093 -150.8442 -176.8982 3.2273 -0.0252 179.8234 -179.136 0.7364 0.7987 -179.3289 -0.8921 179.3397 179.1708 -0.5974 -179.3335 0.8044 177.1041 -2.0258 80.2649 -162.3691 -35.9031 -100.9092 16.4568 142.9228 -1.3844 178.9204 179.7572 0.062 -178.8871 2.0999 0.0064 -179.0066 -179.8026 0.3611 -0.1012 -179.9375 -0.031 179.954 178.9656 -1.0494 -0.4246 -179.738 179.3325 0.0191 -0.0621 179.7812 -179.8255 0.0178 -179.848 0.0741 -0.012 179.91 179.9109 -0.0105 -0.0742 180.0045 -177.2755 1.8352 2.0439 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1109999999998 AuxInfo=1/0/N:12,16,15,18,10,9,17,11,14,19,20,13,2,1,7,8,4,5,6,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,19.1/rA:28ClClSO1OO1NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s3s9;s1s9;s9;s3s7s8;s7;s11;s12;s2s15s16;s14;s4s8s18;s5s6s14;s10;s10;s12;s7;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354134 0.000000 3.858376 6.815172 0.000000 7.901931 8.032448 4.994015 0.000000 8.605049 10.331226 4.995649 5.943252 0.000000 10.038427 11.007941 6.297530 5.275490 2.246739 0.000000 6.438747 8.259353 2.659400 4.059032 2.622553 3.638159 0.000000 5.884382 7.103234 2.695601 2.299171 4.894508 5.162600 2.402622 0.000000 2.721639 4.520723 2.701737 5.318257 7.302443 8.237649 4.813423 3.557338 0.000000 3.086105 6.007660 1.821070 4.996474 6.664250 7.670384 4.133310 2.992429 1.487225 0.000000 1.725570 3.978435 3.536372 6.689160 8.166771 9.305888 5.837798 4.898219 1.404682 2.535174 0.000000 4.013395 3.988530 3.479500 4.558263 7.392092 7.983081 4.918057 3.291264 1.408714 2.502177 2.411862 0.000000 5.438697 7.298016 1.765369 3.477764 4.030123 4.831609 1.407597 1.305849 3.556297 2.839674 4.714308 3.679054 0.000000 7.729138 8.981984 3.977870 3.589717 2.356113 2.443173 1.409039 2.793985 5.841156 5.238668 6.965573 5.667467 2.401508 0.000000 2.673924 2.690080 4.725910 7.341605 9.002178 10.050734 6.769102 5.790252 2.452793 3.824533 1.397585 2.811151 5.708323 7.796674 0.000000 4.513392 2.696326 4.674177 5.436249 8.291358 8.818909 5.976598 4.485686 2.440456 3.791964 2.788324 1.394655 4.868721 6.640702 2.441894 0.000000 3.967138 1.721853 5.170454 6.777014 9.035372 9.804192 6.802982 5.591281 2.798883 4.285884 2.393003 2.406450 5.744595 7.627204 1.395403 1.398407 0.000000 8.106723 8.855886 4.513841 2.390881 3.625118 2.965227 2.409138 2.467466 5.883686 5.366476 7.140316 5.451814 2.753624 1.354534 7.902590 6.390596 7.547713 0.000000 7.296421 7.918128 4.047407 1.205655 4.825847 4.450559 2.854166 1.440372 4.864574 4.411650 6.210012 4.319704 2.394845 2.475117 6.967300 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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0.95782 0.93768 0.28181 -0.11597 0.26293 1.17433 0.81396 0.75405 0.30035 0.87033 0.86360 0.87963 -0.15240 -0.07548 -0.04915 1.17422 0.81413 0.71144 0.89145 0.85734 0.91360 0.92203 0.12877 0.26400 0.21201 1.17437 0.81383 0.74732 0.68997 0.93859 0.82665 0.83307 0.11984 0.09950 0.09966 1.17438 0.81397 0.75725 0.55146 0.91471 0.85085 0.85297 0.15475 0.16747 0.06403 1.17439 0.81424 0.77675 0.47737 0.83961 0.90807 0.82148 0.13955 0.10345 0.18218 1.17437 0.81402 0.76716 0.31292 0.82882 0.93777 0.81992 -0.01955 -0.05401 0.12933 1.17432 0.81402 0.74964 0.50021 0.91072 0.86921 0.86134 0.16086 0.13432 0.03046 1.17434 0.81406 0.75227 0.50825 0.87544 0.86399 0.89507 -0.00478 0.16297 0.18937 1.17438 0.81398 0.75584 0.61302 0.85384 0.90366 0.84017 0.02603 0.11269 0.04624 1.17434 0.81403 0.75410 0.56745 0.89715 0.91956 0.81170 0.19533 0.02681 0.21886 1.17446 0.81406 0.79281 0.25180 0.85564 0.88258 0.78944 0.17822 0.06832 0.16515 1.17452 0.81390 0.80623 0.17799 0.88430 0.81366 0.79143 0.14171 0.11320 0.14591 0.49347 0.18242 0.50008 0.19363 0.50580 0.19322 0.47594 0.15358 0.50883 0.21344 0.51211 0.22494 0.50270 0.21199 0.46194 0.13222 1.9223 -5.1676 0.7275 5.5613 -134.8278 -139.5767 -134.9956 -17.8176 -0.7247 3.6939 1.6389 -3.1100 1.4711 -17.8176 -0.7247 3.6939 262.5070 -19.3434 -13.4333 105.8588 -64.6817 17.2282 73.1941 21.6970 -24.6663 15.9826 -9746.7711 -1568.2802 -1567.5199 -200.6645 395.7521 -216.8980 323.1395 325.9838 275.2697 -1594.6549 -1973.1415 -491.4999 173.6182 55.6766 -17.8623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1109999999998 AuxInfo=1/0/N:12,16,15,18,10,9,17,11,14,19,20,13,2,1,7,8,4,5,6,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,19.1/rA:28ClClSO1OO1NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s3s9;s1s9;s9;s3s7s8;s7;s11;s12;s2s15s16;s14;s4s8s18;s5s6s14;s10;s10;s12;s7;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541048 0.000000 3.741767 7.158784 0.000000 7.803813 7.849239 5.114164 0.000000 8.351956 10.449142 4.993542 6.014086 0.000000 9.827046 10.988824 6.357923 5.292073 2.338029 0.000000 6.265809 8.396529 2.711071 4.091662 2.622268 3.647446 0.000000 5.764850 7.154007 2.762714 2.353018 4.900921 5.166728 2.389032 0.000000 2.811809 4.652514 2.869870 5.162013 7.300474 8.186715 4.817174 3.469184 0.000000 3.154209 6.155807 1.922733 4.941403 6.687009 7.682458 4.156882 2.930904 1.503649 0.000000 1.827327 4.084975 3.608171 6.499732 8.056200 9.157817 5.757165 4.771095 1.417512 2.566589 0.000000 4.117381 4.103923 3.781245 4.379581 7.521623 8.019218 5.041655 3.292450 1.421885 2.534063 2.421675 0.000000 5.302002 7.459422 1.827118 3.539681 4.014189 4.837835 1.393320 1.315161 3.562057 2.847004 4.647829 3.814382 0.000000 7.538431 9.024616 4.034961 3.640456 2.375204 2.444530 1.398559 2.803161 5.798356 5.242622 6.835091 5.727660 2.404351 0.000000 2.772944 2.783305 4.859052 7.118511 8.914906 9.894934 6.717396 5.686033 2.482109 3.869142 1.407208 2.831392 5.680284 7.676053 0.000000 4.635347 2.795350 4.987957 5.212140 8.425808 8.831837 6.102406 4.490526 2.473662 3.841691 2.808297 1.410661 5.005981 6.689273 2.463818 0.000000 4.082072 1.819565 5.410075 6.536446 9.062725 9.722137 6.842507 5.539304 2.832964 4.336280 2.409373 2.424486 5.802179 7.585529 1.408970 1.408192 0.000000 7.932005 8.795545 4.588293 2.413885 3.676330 2.967356 2.407267 2.472041 5.781491 5.333708 6.967216 5.415034 2.766332 1.377453 7.722129 6.328590 7.414098 0.000000 7.142498 7.834220 4.110336 1.262898 4.845013 4.443742 2.829613 1.437535 4.721036 4.337668 6.019524 4.220984 2.395924 2.478922 6.771571 5.203990 6.394160 1.480252 0.000000 8.646566 10.184110 5.165181 4.922618 1.406147 1.246007 2.471064 4.291461 7.146447 6.591205 8.075565 7.123369 3.752844 1.490733 8.881257 8.008714 8.827278 2.511591 3.868644 0.000000 4.221504 6.623587 2.440452 4.152299 6.686192 7.397227 4.087210 2.390470 2.165171 1.100051 3.458005 2.647317 2.712190 4.969832 4.633372 4.048663 4.835587 4.834969 3.690351 6.394872 0.000000 2.802410 6.671930 2.412868 5.919474 7.356745 8.518784 4.931910 3.913976 2.187150 1.100475 2.799039 3.398454 3.708333 6.101149 4.173291 4.599429 4.881821 6.280673 5.323228 7.389414 1.815688 0.000000 4.977952 4.970525 3.856809 3.354736 7.193417 7.440489 4.682080 2.597269 2.167053 2.714512 3.411908 1.094648 3.445723 5.179090 3.925915 2.175387 3.420847 4.664772 3.344586 6.627508 2.384114 3.679654 0.000000 6.238997 8.808441 2.802853 5.115810 2.192212 3.860430 1.024467 3.313597 5.239954 4.548453 5.993573 5.663038 2.126033 2.093346 6.979531 6.691407 7.266694 3.322969 3.853982 2.614478 4.669523 5.182366 5.452106 0.000000 2.895627 2.922495 5.610211 8.192306 9.622608 10.731559 7.550258 6.701033 3.469383 4.747570 2.181893 3.923804 6.586289 8.560579 1.092416 3.455234 2.185637 8.695636 7.807604 9.696350 5.596246 4.893270 5.018316 7.708009 0.000000 5.728357 2.932443 5.813062 5.060414 8.814017 8.947027 6.568350 4.843318 3.463318 4.714563 3.901375 2.181182 5.541630 6.949535 3.451898 1.093084 2.179165 6.408122 5.275410 8.248929 4.734196 5.534109 2.515478 7.247769 4.356265 0.000000 8.992090 9.491553 5.680199 2.708463 4.097810 2.705931 3.400108 3.467844 6.766226 6.375977 7.959736 6.269652 3.858519 2.146642 8.637727 7.079422 8.218214 1.092241 2.229920 2.741283 5.818839 7.332165 5.459780 4.228939 9.618930 7.020582 0.000000 9.223281 11.287826 5.938737 6.853001 0.993340 2.445696 3.615409 5.873630 8.266202 7.665550 8.978388 8.482187 5.007522 3.251157 9.805687 9.345224 9.955351 4.463076 5.728517 1.985990 7.676204 8.312855 8.159496 3.139675 10.477338 9.709551 4.712493 0.000000 0.3977141 0.1212675 0.1067555 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 8915 LenP2D= 27629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.49D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 223 223 224 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2113.70053788294 -2112.60078582449 1.099752058451 -2113.58898378645 -0.988197961961 -2114.11317775930 -0.524193972843 -2114.08173916047 0.031438598827 -2114.14448639724 -0.062747236771 -2114.17725155551 -0.032765158266 -2114.17882842034 -0.001576864831 -2114.17904807131 -0.000219650974 -2114.17908427851 -0.000036207201 -2114.17925203997 -0.000167761460 -2114.17924414583 0.000007894141 -2114.17925326903 -0.000009123195 -2114.17925322905 0.000000039975 -2114.17925347089 -0.000000241839 -2114.17925349126 -0.000000020365 -2114.17925349141 -0.000000000158 -2114.17925349146 -0.000000000047 -2114.17925349151 -0.000000000053 -2114.17925349 19 2.108079385748e+03 -8.627570521088e+03 2.587316481143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.56310618e-01 -2.03307946e+00 2.86228281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005139331 -0.032292015 0.033437705 -0.033414821 0.004263116 -0.031968948 0.009050782 -0.039682815 0.010868894 -0.006329960 0.080508876 -0.010583127 -0.007573938 -0.028999289 0.008960077 0.052576382 0.036166018 -0.036230000 0.000778670 0.012665403 -0.003110102 -0.000898704 0.005345537 0.000322947 -0.004057164 0.008177643 0.001793516 -0.006625607 0.026027303 0.022369356 0.001546589 0.019418209 -0.021392594 0.007510131 0.007908643 -0.000665019 0.013865870 0.000588245 -0.007941744 0.003300155 -0.022441917 0.001405069 -0.003607958 -0.002700314 -0.000311535 0.002421730 0.005998814 -0.005750446 0.018085708 -0.001992367 0.016450037 -0.003845495 0.024901857 -0.001355337 0.007185166 -0.076071914 0.009329569 -0.044658030 -0.016690564 0.028552374 0.000936088 -0.009407142 -0.007241339 0.002272477 -0.002513568 -0.008008791 -0.000926378 -0.002892306 0.001704831 0.000692598 0.001605894 -0.000307361 -0.000726211 -0.000399341 0.000142255 -0.000545498 0.001005760 -0.001196756 0.001789724 -0.004218715 -0.000511435 -0.003662974 0.005720949 0.001237905 0.080508876 0.019822335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2114.20559687215 -2114.20567995673 -0.000083084581 -2114.20568002962 -0.000000072884 -2114.20568043511 -0.000000405490 -2114.20568082626 -0.000000391155 -2114.20568089439 -0.000000068133 -2114.20568089738 -0.000000002989 -2114.20568089779 -0.000000000402 -2114.20568089779 -0.000000000002 -2114.20568089780 -0.000000000014 -2114.20568090 10 2.106947907871e+03 -8.586060704833e+03 2.567221569424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721425 -100.715077 -88.125539 -18.856393 -18.810383 -18.750439 -14.097595 -14.022388 -10.086070 -10.040260 -10.019814 -10.015257 -9.988942 -9.986167 -9.957442 -9.953126 -9.950411 -9.941923 -9.933461 -9.931753 -9.200401 -9.194062 -7.726618 -7.026072 -7.019922 -7.012501 -7.012113 -7.006096 -7.005641 -5.749883 -5.744570 -5.736258 -1.060694 -0.983437 -0.970245 -0.945572 -0.856871 -0.839132 -0.804469 -0.781568 -0.768110 -0.742856 -0.700820 -0.689277 -0.680889 -0.635902 -0.604239 -0.586010 -0.576332 -0.557491 -0.543039 -0.532425 -0.476939 -0.467637 -0.464537 -0.455680 -0.451824 -0.429156 -0.428019 -0.421167 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6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97481 1.00988 1.09015 0.92981 1.80295 1.79040 1.79405 0.22729 0.22841 0.22813 0.92566 0.76465 0.81083 0.96094 0.73460 0.80650 0.74384 1.22401 0.97466 1.01031 1.08989 0.92761 1.79201 1.80289 1.79253 0.22822 0.22738 0.22825 0.78589 0.92417 0.79175 0.75824 0.96521 0.77220 0.74108 1.22728 0.97865 1.00686 1.08678 0.85178 1.79410 1.79695 1.80345 0.21160 0.21123 0.21006 0.64316 0.67925 0.76367 0.47889 0.56319 0.72136 1.13255 0.85913 0.97892 0.85615 1.22790 1.03967 1.09561 0.41865 0.22184 0.38327 1.13232 0.85944 0.94826 0.89204 1.18436 1.02582 1.24458 0.42625 0.25807 0.49234 1.13257 0.85910 0.98196 0.85534 1.08383 1.25769 1.02431 0.27472 0.41796 0.30699 1.15910 0.83116 0.82577 0.73610 1.02209 1.01909 1.09179 0.14793 0.22060 0.31485 1.15969 0.83037 0.87800 0.73631 1.05727 0.95380 0.93947 0.29810 -0.10914 0.24130 1.17437 0.81400 0.75601 0.32821 0.85653 0.86700 0.86959 -0.14215 -0.14183 -0.02970 1.17433 0.81409 0.71692 0.88995 0.84650 0.87843 0.91967 0.14145 0.24455 0.22591 1.17451 0.81383 0.74519 0.72663 0.91970 0.79122 0.81746 0.10662 0.05651 0.12983 1.17442 0.81399 0.75931 0.56337 0.89880 0.86817 0.83550 0.15968 0.16928 0.09780 1.17444 0.81427 0.77123 0.50510 0.82641 0.89711 0.81640 0.14218 0.11631 0.16910 1.17437 0.81404 0.76842 0.31485 0.83288 0.93243 0.81851 -0.00788 -0.04877 0.11213 1.17434 0.81405 0.75191 0.51386 0.90035 0.88268 0.84637 0.15866 0.12111 0.04396 1.17437 0.81409 0.75380 0.51983 0.86039 0.88067 0.87930 0.01531 0.14724 0.18248 1.17452 0.81399 0.75231 0.65050 0.81965 0.90557 0.80459 0.04175 0.06579 0.06887 1.17438 0.81402 0.75748 0.56575 0.88796 0.90605 0.81794 0.17511 0.03625 0.21620 1.17452 0.81410 0.79124 0.27272 0.84449 0.86477 0.78719 0.17972 0.05943 0.16572 1.17460 0.81392 0.80473 0.21846 0.86782 0.79862 0.78521 0.14206 0.10933 0.14536 0.50066 0.17323 0.50570 0.19215 0.50682 0.19347 0.47702 0.14947 0.50678 0.21107 0.50980 0.22357 0.50264 0.20798 0.46576 0.12659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S O O O N N C C C C C C C C C C C C H H H H H H H H -0.046915 -0.039075 0.230659 -0.213700 -0.463483 -0.194482 -0.368473 0.014851 0.647973 -0.851806 -0.281497 -0.340306 -0.232539 0.289014 -0.207306 -0.227474 -0.097544 -0.351147 0.046092 0.139885 0.326108 0.302144 0.299712 0.373515 0.282148 0.266627 0.289373 0.407644 0.00000 9.01644174e-01 -1.99095156e+00 4.02297768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2918 -5.0605 1.0225 5.6486 -134.5712 -139.6931 -137.4542 -18.5853 0.1096 4.9219 2.6683 -2.4536 -0.2147 -18.5853 0.1096 4.9219 278.8392 -5.6215 -9.7961 105.8804 -62.3806 21.4099 70.6648 24.9836 -21.3662 13.7330 -9592.9152 -1689.4804 -1646.7554 -154.6380 326.8681 -167.6636 375.1705 251.4227 322.6790 -1575.7881 -1981.4907 -529.7511 192.7136 43.4949 3.4270 0 -2114.2056809 5.192E-9 1.847E-4 1.9838193,-1.8241927,-0.1596266,-13.8177234,0.0815088,3.6593094 C01 [X(C12H8Cl2N2O3S1)] 0.9016442 -1.9909516 0.4022978 @ 0.000013512 -0.000017053 -0.000021356 -0.000008306 0.000011627 -0.000000234 -0.000145230 -0.000010824 0.000016428 0.000210153 0.000215259 0.000392933 0.000041254 0.000153201 0.000017737 0.000027098 -0.000110129 0.000139990 -0.000048700 -0.000046325 0.000085039 0.000236535 0.000089427 0.000240826 0.000065439 -0.000087635 0.000081735 -0.000102606 -0.000041935 0.000039255 0.000076143 0.000184978 -0.000121823 -0.000108397 0.000002175 -0.000036529 0.000237432 0.000125156 -0.000052865 0.000135484 -0.000050002 -0.000002170 -0.000122920 -0.000062669 -0.000043140 -0.000074327 -0.000005902 -0.000064684 0.000214161 -0.000007679 0.000173388 0.000135727 0.000242485 0.000380626 -0.000574876 -0.000589885 -0.001035070 -0.000259244 0.000052934 -0.000215315 0.000010838 0.000022735 -0.000001080 -0.000040798 -0.000039883 -0.000014516 0.000019230 0.000001588 0.000009914 -0.000038126 -0.000012783 -0.000001213 0.000012407 0.000037973 -0.000013587 0.000009296 -0.000013913 0.000021847 0.000022388 -0.000016284 0.000044519 0.000056432 -0.000026635 -0.000020656 323.1109999999998 AuxInfo=1/0/N:12,16,15,18,10,9,17,11,14,19,20,13,2,1,7,8,4,5,6,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,19.1/rA:28ClClSO1OO1NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s3s9;s1s9;s9;s3s7s8;s7;s11;s12;s2s15s16;s14;s4s8s18;s5s6s14;s10;s10;s12;s7;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000237920 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8Cl2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.1109999999998 0 1 AuxInfo=1/0/N:12,16,15,18,10,9,17,11,14,19,20,13,2,1,7,8,4,5,6,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,19.1/rA:28ClClSO1OO1NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s3s9;s1s9;s9;s3s7s8;s7;s11;s12;s2s15s16;s14;s4s8s18;s5s6s14;s10;s10;s12;s7;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2836.inp" -scrdir="/scratch/" chk=000237920-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237920 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001004 0.000185 0.051037 0.019417 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.063649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1797.6855075317 240 548 240 84 84 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1109999999998 AuxInfo=1/0/N:12,16,15,18,10,9,17,11,14,19,20,13,2,1,7,8,4,5,6,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,19.1/rA:28ClClSO1OO1NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s3s9;s1s9;s9;s3s7s8;s7;s11;s12;s2s15s16;s14;s4s8s18;s5s6s14;s10;s10;s12;s7;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541049 0.000000 3.741768 7.158784 0.000000 7.803813 7.849238 5.114164 0.000000 8.351956 10.449142 4.993542 6.014086 0.000000 9.827046 10.988823 6.357923 5.292073 2.338029 0.000000 6.265809 8.396529 2.711071 4.091661 2.622268 3.647445 0.000000 5.764850 7.154006 2.762714 2.353018 4.900922 5.166728 2.389033 0.000000 2.811810 4.652515 2.869870 5.162013 7.300474 8.186715 4.817174 3.469183 0.000000 3.154210 6.155808 1.922733 4.941403 6.687009 7.682458 4.156882 2.930904 1.503648 0.000000 1.827328 4.084975 3.608171 6.499732 8.056199 9.157816 5.757165 4.771095 1.417512 2.566589 0.000000 4.117381 4.103923 3.781245 4.379581 7.521623 8.019218 5.041655 3.292450 1.421885 2.534063 2.421674 0.000000 5.302003 7.459423 1.827117 3.539681 4.014190 4.837834 1.393320 1.315161 3.562056 2.847004 4.647829 3.814382 0.000000 7.538431 9.024616 4.034961 3.640456 2.375205 2.444530 1.398559 2.803162 5.798355 5.242621 6.835090 5.727660 2.404351 0.000000 2.772945 2.783305 4.859053 7.118511 8.914907 9.894934 6.717397 5.686033 2.482109 3.869143 1.407208 2.831392 5.680284 7.676053 0.000000 4.635347 2.795350 4.987957 5.212139 8.425808 8.831837 6.102405 4.490525 2.473662 3.841691 2.808298 1.410661 5.005981 6.689272 2.463818 0.000000 4.082072 1.819565 5.410075 6.536446 9.062725 9.722137 6.842507 5.539303 2.832964 4.336279 2.409374 2.424486 5.802179 7.585528 1.408970 1.408192 0.000000 7.932005 8.795544 4.588293 2.413885 3.676330 2.967357 2.407268 2.472042 5.781491 5.333708 6.967215 5.415034 2.766332 1.377453 7.722129 6.328589 7.414097 0.000000 7.142499 7.834220 4.110336 1.262898 4.845014 4.443741 2.829613 1.437535 4.721036 4.337669 6.019524 4.220985 2.395924 2.478921 6.771572 5.203990 6.394160 1.480252 0.000000 8.646566 10.184110 5.165181 4.922618 1.406147 1.246007 2.471064 4.291462 7.146447 6.591206 8.075565 7.123370 3.752844 1.490733 8.881257 8.008714 8.827278 2.511592 3.868644 0.000000 4.221504 6.623587 2.440452 4.152299 6.686193 7.397227 4.087210 2.390470 2.165170 1.100050 3.458005 2.647317 2.712190 4.969832 4.633372 4.048663 4.835587 4.834969 3.690351 6.394872 0.000000 2.802410 6.671931 2.412868 5.919473 7.356745 8.518784 4.931910 3.913975 2.187150 1.100475 2.799039 3.398454 3.708333 6.101149 4.173292 4.599428 4.881821 6.280672 5.323229 7.389414 1.815688 0.000000 4.977953 4.970525 3.856809 3.354736 7.193417 7.440488 4.682080 2.597268 2.167053 2.714512 3.411908 1.094648 3.445723 5.179089 3.925915 2.175386 3.420847 4.664772 3.344586 6.627507 2.384114 3.679654 0.000000 6.238998 8.808441 2.802853 5.115809 2.192213 3.860430 1.024467 3.313598 5.239954 4.548453 5.993573 5.663038 2.126032 2.093346 6.979531 6.691407 7.266694 3.322969 3.853982 2.614478 4.669523 5.182366 5.452106 0.000000 2.895627 2.922495 5.610211 8.192306 9.622608 10.731558 7.550258 6.701033 3.469382 4.747570 2.181893 3.923804 6.586289 8.560578 1.092416 3.455234 2.185637 8.695636 7.807604 9.696350 5.596246 4.893270 5.018316 7.708009 0.000000 5.728358 2.932443 5.813062 5.060414 8.814018 8.947027 6.568350 4.843318 3.463319 4.714564 3.901375 2.181183 5.541631 6.949535 3.451898 1.093085 2.179164 6.408121 5.275410 8.248930 4.734197 5.534109 2.515479 7.247769 4.356265 0.000000 8.992090 9.491553 5.680199 2.708464 4.097811 2.705930 3.400108 3.467845 6.766226 6.375977 7.959735 6.269653 3.858520 2.146642 8.637727 7.079422 8.218213 1.092242 2.229920 2.741283 5.818840 7.332165 5.459780 4.228940 9.618930 7.020582 0.000000 9.223281 11.287826 5.938736 6.853001 0.993339 2.445696 3.615409 5.873630 8.266201 7.665550 8.978387 8.482187 5.007521 3.251156 9.805686 9.345223 9.955350 4.463076 5.728516 1.985990 7.676203 8.312855 8.159495 3.139675 10.477338 9.709551 4.712492 0.000000 C12H8Cl2N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1109999999998 AuxInfo=1/0/N:12,16,15,18,10,9,17,11,14,19,20,13,2,1,7,8,4,5,6,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,19.1/rA:28ClClSO1OO1NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s3s9;s1s9;s9;s3s7s8;s7;s11;s12;s2s15s16;s14;s4s8s18;s5s6s14;s10;s10;s12;s7;s15;s16;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3977140 0.1212675 0.1067555 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= 11026 NPrTT= 55056 LenC2= 8915 LenP2D= 27629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.49D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 224 224 224 224 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2113.72894008215 -2112.45855904094 1.270381041212 -2113.56725410263 -1.108695061697 -2114.10010504073 -0.532850938100 -2114.06263916381 0.037465876924 -2114.10202350327 -0.039384339460 -2114.20339508576 -0.101371582492 -2114.20458762392 -0.001192538158 -2114.20539813297 -0.000810509050 -2114.20552561353 -0.000127480560 -2114.20553061378 -0.000005000248 -2114.20566862985 -0.000138016070 -2114.20566795469 0.000000675152 -2114.20566875233 -0.000000797632 -2114.20566914985 -0.000000397521 -2114.20566935119 -0.000000201340 -2114.20566935873 -0.000000007541 -2114.20566935888 -0.000000000149 -2114.20566935908 -0.000000000200 -2114.20566935907 0.000000000008 -2114.20566936 20 2.106948053555e+03 -8.586060671549e+03 2.567221441103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390974. IVT= 194674 IEndB= 194674 NGot= 939524096 MDV= 521131763 LenX= 521131763 LenY= 521073722 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= 28920 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425204993. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.51D-14 1.15D-09 XBig12= 6.39D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.51D-14 1.15D-09 XBig12= 2.31D+02 2.58D+00. 84 vectors produced by pass 2 Test12= 1.51D-14 1.15D-09 XBig12= 1.73D+00 1.19D-01. 84 vectors produced by pass 3 Test12= 1.51D-14 1.15D-09 XBig12= 2.88D-03 7.32D-03. 83 vectors produced by pass 4 Test12= 1.51D-14 1.15D-09 XBig12= 9.85D-07 1.04D-04. 21 vectors produced by pass 5 Test12= 1.51D-14 1.15D-09 XBig12= 9.92D-11 1.48D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 1.15D-09 XBig12= 3.11D-14 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.832 0.223 216.605 -2.595 -18.910 127.851 377.811 -0.690 530.846 -6.964 -100.892 261.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2045.400S Tue Jan 9 13:44:17 2018 -100.72142 -100.71507 -88.12556 -18.85639 -18.81038 -18.75044 -14.09760 -14.02240 -10.08607 -10.04027 -10.01982 -10.01526 -9.98893 -9.98616 -9.95744 -9.95312 -9.95040 -9.94191 -9.93345 -9.93174 -9.20040 -9.19406 -7.72663 -7.02607 -7.01992 -7.01250 -7.01211 -7.00609 -7.00564 -5.74990 -5.74459 -5.73628 -1.06069 -0.98344 -0.97025 -0.94557 -0.85688 -0.83912 -0.80447 -0.78157 -0.76810 -0.74285 -0.70082 -0.68928 -0.68089 -0.63590 -0.60424 -0.58601 -0.57633 -0.55749 -0.54304 -0.53243 -0.47692 -0.46764 -0.46453 -0.45568 -0.45182 -0.42915 -0.42802 -0.42117 -0.41654 -0.40456 -0.40354 -0.39156 -0.38515 -0.37105 -0.36262 -0.35906 -0.35255 -0.34257 -0.32891 -0.32514 -0.32184 -0.31557 -0.28870 -0.28737 -0.28019 -0.27949 -0.25261 -0.24430 -0.23934 -0.23760 -0.22962 -0.21520 -0.13807 -0.08226 -0.07792 -0.06542 -0.04683 -0.03334 -0.02686 -0.00631 -0.00249 -0.00126 0.05342 0.05721 0.07140 0.09656 0.10726 0.11010 0.12131 0.12512 0.12941 0.13872 0.14335 0.15698 0.16316 0.16853 0.18287 0.19248 0.19745 0.21130 0.21931 0.23770 0.24303 0.24860 0.25733 0.26013 0.26967 0.28080 0.29047 0.29878 0.31100 0.31367 0.31781 0.32347 0.32893 0.33517 0.33934 0.34335 0.34946 0.35732 0.36187 0.36553 0.37170 0.38319 0.38711 0.39379 0.40131 0.41049 0.41642 0.42398 0.42661 0.43979 0.44380 0.46234 0.47077 0.49950 0.50817 0.51345 0.52247 0.53134 0.54285 0.54472 0.55817 0.57856 0.58694 0.59097 0.60070 0.61743 0.62293 0.64148 0.64348 0.66552 0.68049 0.68248 0.70289 0.70572 0.70940 0.73371 0.73625 0.75097 0.75602 0.75850 0.76438 0.77182 0.78778 0.81084 0.82324 0.84045 0.84369 0.86199 0.86741 0.88648 0.93662 0.94812 0.96036 0.96573 0.97470 0.98553 1.01121 1.02027 1.03434 1.07761 1.10413 1.13980 1.16811 1.17554 1.22548 1.27318 1.28553 1.31825 1.36189 1.41343 1.42707 1.56927 1.66394 1.69461 5.10854 5.11372 5.19944 5.85990 5.87050 5.88992 5.89691 5.89891 5.91931 7.43426 8.76554 8.85415 22.24746 22.27513 22.40015 22.44107 22.48443 22.51456 22.55331 22.58156 22.64466 22.65776 22.66007 22.76025 31.43352 31.51160 41.41856 41.48989 41.55021 191.69085 217.66075 217.76688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S O O O N N C C C C C C C C C C C C H H H H H H H H -0.046955 -0.039040 0.230670 -0.213671 -0.463489 -0.194511 -0.368475 0.015053 0.648112 -0.851771 -0.281349 -0.340355 -0.232752 0.288959 -0.207192 -0.227612 -0.097597 -0.351082 0.046002 0.139953 0.326091 0.302132 0.299670 0.373529 0.282093 0.266646 0.289308 0.407634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl S O O O N N C C C C C C C C C C C C -0.046955 -0.039040 0.230670 -0.213671 -0.055855 -0.194511 0.005053 0.015053 0.648112 -0.223548 -0.281349 -0.040685 -0.232752 0.288959 0.074901 0.039033 -0.097597 -0.061774 0.046002 0.139953 0.00000 -9.37522788e-01 1.71912128e+00 -1.05078847e+00 2.43832002e+02 2.22552553e-01 2.16605190e+02 -2.59547229e+00 -1.89100097e+01 1.27851176e+02 -1.6795 0.0020 0.0023 0.0027 2.5221 4.5555 15.2310 24.1014 35.3644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1632 24.0893 35.3627 58.3938 71.3491 95.1328 117.0036 131.1059 138.9565 166.7759 173.8976 187.9363 190.1954 251.1040 288.7517 331.1936 352.1198 368.3822 381.7161 402.4525 425.1996 441.6550 449.2194 464.7877 534.4288 542.8361 577.7074 598.0417 605.1672 612.7217 625.3189 637.8557 687.6843 695.8129 726.7923 731.8092 738.5777 819.2990 827.1367 839.8340 848.6325 863.4991 881.8713 915.8420 971.3970 973.0903 1025.2914 1032.9881 1082.0666 1092.9239 1136.5511 1142.0788 1183.5833 1204.8198 1218.3841 1251.7091 1271.0888 1272.4159 1358.4415 1366.5246 1379.9357 1428.1514 1436.3146 1460.7848 1524.0872 1565.5101 1587.9958 1592.3351 1627.2581 1673.9125 3052.6611 3133.9343 3156.7742 3179.9003 3184.9827 3197.5229 3517.2559 3551.2131 12.1959 11.0362 11.4961 10.6012 10.8997 11.2890 8.0871 9.2383 5.7438 5.8676 9.9510 9.6985 13.7283 7.7326 3.7466 7.4375 11.6084 9.8512 7.9679 5.1902 4.2549 6.5025 3.8717 3.9952 7.2450 7.6319 5.8935 1.8588 4.6259 4.5288 2.9056 7.3840 6.3162 1.2636 3.8552 3.9901 8.8809 3.7388 9.5817 1.7614 4.2120 1.4007 1.8638 1.5120 2.2029 2.3915 3.9189 3.0915 2.5674 2.8726 1.4478 2.3594 1.0856 2.6557 2.7078 1.1463 1.9396 1.3849 2.0918 3.7287 4.8095 1.3483 3.6037 2.4941 3.6712 7.7516 11.3514 7.4539 7.0853 9.8756 1.0581 1.1078 1.0905 1.0962 1.0938 1.0937 1.0787 1.0650 0.0017 0.0038 0.0085 0.0213 0.0327 0.0602 0.0652 0.0936 0.0653 0.0962 0.1773 0.2018 0.2926 0.2873 0.1841 0.4807 0.8480 0.7877 0.6840 0.4953 0.4532 0.7473 0.4603 0.5085 1.2192 1.3250 1.1589 0.3917 0.9982 1.0018 0.6694 1.7701 1.7599 0.3605 1.1998 1.2590 2.8543 1.4787 3.8623 0.7320 1.7872 0.6153 0.8540 0.7472 1.2247 1.3342 2.4272 1.9436 1.7711 2.0217 1.1018 1.8132 0.8961 2.2713 2.3683 1.0582 1.8463 1.3211 2.2743 4.1024 5.3960 1.6203 4.3802 3.1358 5.0243 11.1932 16.8654 11.1353 11.0540 16.3034 5.8093 6.4107 6.4024 6.5308 6.5375 6.5883 7.8625 7.9132 0.3563 4.0198 2.4795 0.3005 0.5232 1.5225 0.5721 1.6606 0.6633 0.2511 2.1864 2.7090 0.7347 3.4215 2.8768 5.1126 0.6395 9.5295 5.9325 13.2360 12.2345 11.6578 6.6835 35.0356 3.7762 6.8964 14.8617 74.7829 37.4180 63.7719 46.4765 4.0819 22.4802 128.6371 2.0393 12.6620 18.4139 50.2634 18.5243 49.8090 2.9278 20.1666 10.6749 29.0956 75.0701 64.3490 27.4584 100.6774 34.6548 141.1414 10.5448 58.0246 1.7548 209.2472 13.3386 14.0678 24.9230 9.8199 101.1352 4.7901 9.0561 71.1614 146.0258 73.0239 624.0675 42.5908 128.8178 53.0663 118.8745 181.8081 7.0854 2.1915 2.1110 1.5743 0.5172 3.4290 117.3340 78.0518 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.05 0.00 0.03 0.26 0.05 0.15 0.00 -0.09 -0.19 -0.06 -0.05 -0.10 -0.22 0.10 0.16 -0.25 0.13 0.22 -0.10 0.00 -0.02 -0.02 -0.07 -0.14 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