Gaussian 09 GINC-KIMIK2078 CBGUSER 000273741 EM64L-G09RevD.01 13-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 191.57239999999996 0 1 AuxInfo=1/0/N:10,11,8,9,1,7,6,5,3,4,2/E:(9,10)/CRV:4.3,8.1,9.1,10.1/rA:20ClSO1O1O1NNCC3CCHHHHHHHHH/rB:;s2;s2;;s2;;s7;s5s6s7;s2;s1s8;s8;s8;s6;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14494.inp" -scrdir="/scratch/" chk=000273741.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 3 4 6 10 9 9 14 8 9 15 11 12 13 16 17 18 19 20 1.7913 1.4447 1.4352 1.7603 1.7249 1.2274 1.4089 1.0287 1.4798 1.4064 1.019 1.527 1.1215 1.1161 1.1016 1.1153 1.1002 1.1066 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 9 8 8 9 7 7 7 11 11 12 5 5 6 2 2 2 16 16 17 1 1 1 8 8 19 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 6 10 6 10 10 9 14 14 9 15 15 11 12 13 12 13 13 6 7 7 16 17 18 17 18 18 8 19 20 19 20 20 119.5059 100.8178 110.8379 107.8774 111.1628 105.1141 122.3724 117.7535 119.1914 118.3551 115.495 120.9201 112.4937 109.1422 107.6625 109.4799 110.8481 107.0456 120.1233 122.5469 117.304 113.2657 113.0306 114.1565 104.3077 105.7923 105.4089 109.095 107.8587 107.7102 111.6347 112.2247 108.1503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 3 4 4 4 6 6 6 2 2 14 14 9 9 9 15 15 15 8 8 15 15 7 7 7 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 9 14 9 14 16 17 18 16 17 18 16 17 18 5 7 5 7 11 12 13 11 12 13 5 6 5 6 1 19 20 1 19 20 1 19 20 164.0645 -25.4898 -69.885 100.5608 48.8033 -140.751 86.708 -154.9274 -34.4573 -48.726 69.6386 -169.8913 -165.1835 -46.8189 73.6512 -13.5578 164.6396 176.1286 -5.674 -88.5644 33.1573 149.0167 66.1578 -172.1206 -56.2611 -10.789 171.0607 -164.0917 17.758 -61.5409 179.353 57.7471 176.9296 57.8236 -63.7824 59.0626 -60.0435 178.3505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 3844 LenP2D= 12524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.14D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00450 0.00587 0.00872 0.01051 0.01254 0.01545 0.01685 0.04317 0.05273 0.05362 0.05452 0.05930 0.07148 0.07211 0.08655 0.09214 0.09536 0.12441 0.12938 0.14161 0.15397 0.15676 0.16005 0.16013 0.16129 0.16683 0.17519 0.21600 0.22011 0.22336 0.22899 0.23506 0.24434 0.25416 0.27138 0.28923 0.30191 0.31792 0.31956 0.32373 0.32884 0.33016 0.33511 0.33672 0.34718 0.35655 0.42763 0.43793 0.44708 0.45006 0.67814 0.93372 1.00640 RFO step: Lambda=-2.65396911D-07. 1 2 3 0.00154286 0.00000297 0.00000000 0.00000120 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.59337 3.06569 3.05325 3.52650 3.59266 2.40100 2.66262 1.94208 2.77081 2.62227 1.93105 2.88775 2.09069 2.09064 2.07707 2.07780 2.07482 2.07843 2.07741 2.10117 1.77177 1.94622 1.94092 1.91214 1.75607 2.11770 1.93100 2.15588 2.11616 2.04839 2.11828 1.96839 1.86261 1.92301 1.90741 1.91713 1.88263 2.12672 2.15509 2.00073 1.83657 1.82213 1.84208 1.99493 1.97261 1.97543 1.91714 1.83582 1.83671 1.95431 1.96676 1.94451 3.09292 -0.45080 -0.93432 1.80514 1.08990 -2.45382 1.34138 -2.83555 -0.74888 -1.02894 1.07732 -3.11920 -3.07452 -0.96826 1.11841 -0.43432 2.74455 -3.12105 0.05782 -2.05827 0.03635 2.07582 1.05469 -3.13387 -1.09441 -0.07231 3.03132 3.09906 -0.08049 -1.08575 -3.11873 0.95594 3.12879 1.09581 -1.11270 1.06661 -0.96637 3.10830 0.00007 0.00008 0.00007 -0.00022 0.00009 0.00008 -0.00007 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00020 0.00025 -0.00028 0.00034 0.00008 -0.00059 -0.00005 0.00000 0.00014 -0.00004 0.00000 0.00002 0.00006 -0.00003 0.00006 0.00002 -0.00004 -0.00003 0.00005 -0.00045 -0.00001 -0.00007 0.00012 0.00037 0.00012 0.00006 0.00021 -0.00018 -0.00019 0.00035 -0.00008 -0.00002 0.00002 0.00008 0.00013 -0.00014 0.00004 -0.00031 0.00027 0.00000 -0.00008 -0.00011 0.00016 0.00003 -0.00002 -0.00017 -0.00028 -0.00012 0.00023 0.00010 0.00019 -0.00118 -0.00019 -0.00146 -0.00046 -0.00115 -0.00016 0.00048 0.00062 0.00051 0.00030 0.00044 0.00033 0.00015 0.00029 0.00018 0.00176 0.00167 0.00068 0.00059 0.00065 0.00068 0.00051 0.00026 0.00030 0.00013 0.00044 0.00054 0.00084 0.00094 -0.00039 -0.00007 -0.00059 -0.00037 -0.00005 -0.00057 -0.00032 0.00000 -0.00053 0.00034 0.00004 0.00002 -0.00065 0.00020 0.00009 -0.00002 -0.00001 0.00003 -0.00015 0.00004 -0.00025 0.00005 -0.00008 0.00000 -0.00005 0.00001 0.00005 0.00001 0.00012 -0.00004 -0.00016 0.00018 -0.00018 0.00010 0.00013 -0.00012 0.00043 0.00005 0.00000 -0.00001 0.00013 -0.00004 0.00004 0.00007 -0.00032 0.00014 -0.00007 0.00010 -0.00002 -0.00024 0.00014 -0.00010 0.00003 0.00008 0.00005 -0.00002 0.00005 -0.00008 0.00010 -0.00003 -0.00003 -0.00045 0.00073 -0.00022 0.00096 -0.00029 0.00088 -0.00037 -0.00038 -0.00030 -0.00024 -0.00025 -0.00016 -0.00043 -0.00043 -0.00035 0.00190 0.00192 0.00071 0.00073 -0.00267 -0.00253 -0.00237 -0.00097 -0.00084 -0.00067 0.00139 0.00136 -0.00038 -0.00040 0.00049 0.00038 0.00036 0.00042 0.00031 0.00029 0.00039 0.00028 0.00026 0.00059 0.00025 0.00027 -0.00093 0.00054 0.00017 -0.00060 -0.00006 0.00002 -0.00001 0.00000 -0.00025 0.00006 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00018 -0.00049 -0.00017 0.00011 -0.00005 0.00047 0.00025 -0.00006 0.00064 -0.00013 -0.00018 0.00034 0.00005 -0.00007 0.00006 0.00015 -0.00019 0.00001 -0.00004 -0.00021 0.00025 -0.00024 0.00006 -0.00022 0.00019 0.00010 0.00003 -0.00019 -0.00024 -0.00021 0.00033 0.00007 0.00016 -0.00163 0.00054 -0.00167 0.00049 -0.00144 0.00072 0.00011 0.00024 0.00021 0.00007 0.00020 0.00016 -0.00027 -0.00014 -0.00017 0.00366 0.00359 0.00139 0.00132 -0.00202 -0.00185 -0.00185 -0.00071 -0.00054 -0.00054 0.00182 0.00190 0.00047 0.00055 0.00010 0.00031 -0.00024 0.00005 0.00026 -0.00028 0.00007 0.00028 -0.00027 3.59396 3.06594 3.05352 3.52557 3.59319 2.40117 2.66202 1.94202 2.77083 2.62225 1.93105 2.88751 2.09076 2.09062 2.07705 2.07781 2.07485 2.07844 2.07739 2.10135 1.77128 1.94604 1.94103 1.91209 1.75654 2.11795 1.93094 2.15652 2.11603 2.04821 2.11862 1.96844 1.86254 1.92306 1.90756 1.91695 1.88263 2.12668 2.15488 2.00098 1.83633 1.82219 1.84187 1.99512 1.97271 1.97546 1.91696 1.83559 1.83651 1.95464 1.96683 1.94467 3.09129 -0.45027 -0.93599 1.80564 1.08845 -2.45310 1.34149 -2.83531 -0.74868 -1.02887 1.07752 -3.11904 -3.07479 -0.96840 1.11823 -0.43066 2.74814 -3.11966 0.05913 -2.06029 0.03450 2.07396 1.05399 -3.13441 -1.09494 -0.07049 3.03322 3.09953 -0.07995 -1.08565 -3.11842 0.95570 3.12884 1.09607 -1.11299 1.06668 -0.96609 3.10804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000036 0.004249 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 3 4 6 10 9 9 14 8 9 15 11 12 13 16 17 18 19 20 1.9015 1.6223 1.6157 1.8661 1.9012 1.2706 1.409 1.0277 1.4662 1.3876 1.0219 1.5281 1.1063 1.1063 1.0991 1.0995 1.0979 1.0999 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 6 2 2 9 8 8 9 7 7 7 11 11 12 5 5 6 2 2 2 16 16 17 1 1 1 8 8 19 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 6 10 6 10 10 9 14 14 9 15 15 11 12 13 12 13 13 6 7 7 16 17 18 17 18 18 8 19 20 19 20 20 120.388 101.515 111.5099 111.2068 109.5576 100.6152 121.3352 110.638 123.5228 121.2468 117.3639 121.3685 112.7802 106.7196 110.1802 109.2865 109.8437 107.8665 121.852 123.4776 114.6335 105.2275 104.4002 105.5434 114.3013 113.0221 113.1835 109.8442 105.185 105.236 111.9738 112.6869 111.4122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 4 4 10 10 3 3 3 4 4 4 6 6 6 2 2 14 14 9 9 9 15 15 15 8 8 15 15 7 7 7 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 9 14 9 14 9 14 16 17 18 16 17 18 16 17 18 5 7 5 7 11 12 13 11 12 13 5 6 5 6 1 19 20 1 19 20 1 19 177.2111 -25.8292 -53.5327 103.4271 62.4464 -140.5938 76.8552 -162.4651 -42.9079 -58.9537 61.7259 -178.7169 -176.1569 -55.4773 64.0799 -24.8847 157.2509 -178.823 3.3126 -117.9302 2.0829 118.9356 60.4295 -179.5575 -62.7048 -4.1432 173.682 177.563 -4.6118 -62.2089 -178.6901 54.7713 179.2666 62.7854 -63.7532 61.1125 -55.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.57239999999996 AuxInfo=1/0/N:10,11,8,9,1,7,6,5,3,4,2/E:(9,10)/CRV:4.3,8.1,9.1,10.1/rA:20ClSO1O1O1NNCC3CCHHHHHHHHH/rB:;s2;s2;;s2;;s7;s5s6s7;s2;s1s8;s8;s8;s6;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.616981 0.000000 7.116567 1.444653 0.000000 7.383458 1.435237 2.487830 0.000000 4.774353 3.012300 4.267513 3.374140 0.000000 4.944637 1.760301 2.477956 2.590311 2.286279 0.000000 3.115553 4.041612 4.874001 4.465285 2.311218 2.404344 0.000000 2.707435 5.258413 6.216369 5.600804 2.790954 3.751900 1.479760 0.000000 4.157914 2.781985 3.799650 3.301100 1.227358 1.408901 1.406413 2.478813 0.000000 6.829698 1.724853 2.614371 2.611988 2.869937 2.767153 4.608397 5.499646 3.219669 0.000000 1.791326 5.966587 6.784456 6.585884 3.512197 4.462417 2.500068 1.526991 3.301227 5.920978 0.000000 3.707162 5.239021 6.386340 5.409091 2.427464 4.000429 2.129772 1.121529 2.605077 5.288422 2.175254 0.000000 2.905011 6.046402 6.963464 6.247628 3.752452 4.489753 2.106548 1.116093 3.331910 6.472819 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22407 0.97355 1.01253 1.07964 0.92315 1.80081 1.79282 1.79507 0.22769 0.22813 0.22794 0.89636 0.79713 0.82585 0.92778 0.74942 0.79426 0.74091 1.22759 0.97433 1.00764 1.17201 0.32734 1.79691 1.80147 1.80078 0.20959 0.20706 0.20780 0.70376 0.76728 0.76602 0.44343 0.17650 0.41029 1.13253 0.85906 0.95731 1.01922 1.17652 1.02696 1.21136 0.42338 0.31810 0.45383 1.13254 0.85902 0.96112 1.01720 1.16009 1.02464 1.22665 0.40576 0.29204 0.43735 1.13240 0.85932 0.96405 0.84136 1.27357 1.10158 1.05364 0.44774 0.35880 0.26334 1.15922 0.83104 0.80920 0.83069 0.93312 1.11222 1.05827 0.22399 0.40995 0.38752 1.15918 0.83118 0.82447 0.71302 0.94923 1.09885 1.05387 0.13168 0.34045 0.26736 1.17433 0.81432 0.73132 0.62004 0.81751 0.88976 0.92032 0.06883 0.12149 0.20508 1.17447 0.81449 0.79728 0.09263 0.85153 0.80894 0.84299 0.02115 0.11147 0.06334 1.17402 0.81429 0.72850 0.79130 0.99807 0.99658 0.82105 0.22579 0.21177 0.07995 1.17437 0.81415 0.73453 0.75005 0.93485 0.82634 0.87067 0.23298 0.12979 0.12053 0.49801 0.23705 0.50673 0.24148 0.47915 0.16394 0.49367 0.20626 0.49552 0.20615 0.47972 0.18106 0.49614 0.22457 0.50747 0.22086 0.50629 0.20931 -3.8758 -0.4674 1.9745 4.3748 -90.1121 -87.5600 -72.3850 -5.4103 8.9931 -1.0291 -6.7597 -4.2077 10.9674 -5.4103 8.9931 -1.0291 11.0403 63.5456 22.4352 -4.5382 56.4234 56.2855 20.7457 8.4976 9.2581 -3.7908 -3728.4363 -462.7092 -340.0758 -118.9120 -63.4202 -22.5576 -36.4798 -81.1411 -25.8890 -742.5103 -605.1472 -129.8460 -27.1047 -17.7034 -11.9529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.57239999999996 AuxInfo=1/0/N:10,11,8,9,1,7,6,5,3,4,2/E:(9,10)/CRV:4.3,8.1,9.1,10.1/rA:20ClSO1O1O1NNCC3CCHHHHHHHHH/rB:;s2;s2;;s2;;s7;s5s6s7;s2;s1s8;s8;s8;s6;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.061032 0.000000 7.656267 1.622295 0.000000 7.684003 1.615712 2.809663 0.000000 5.304640 3.144319 4.590528 3.460265 0.000000 5.203455 1.866141 2.706109 2.876520 2.342878 0.000000 3.207335 4.072945 5.028649 4.540069 2.341993 2.353875 0.000000 2.814929 5.331403 6.426513 5.627389 2.856874 3.726436 1.466248 0.000000 4.509017 2.864011 4.042199 3.419946 1.270556 1.408999 1.387643 2.487220 0.000000 7.658967 1.901152 2.916841 2.877750 3.086178 2.898959 4.759992 5.744250 3.399521 0.000000 1.901528 6.371371 7.293284 6.919644 3.964300 4.632812 2.494033 1.528134 3.560087 6.611206 0.000000 3.804161 5.262071 6.544994 5.461695 2.342029 3.901561 2.075392 1.106347 2.507875 5.380025 2.162409 0.000000 2.997003 5.902371 7.000020 5.954344 3.584400 4.373945 2.119675 1.106320 3.204824 6.519709 2.169542 1.788569 0.000000 4.998643 2.427055 2.685803 3.432009 3.279433 1.027706 2.587490 4.050374 2.154267 3.720616 4.817530 4.469807 4.601242 0.000000 2.862637 4.336246 5.000063 4.884090 3.255554 2.541305 1.021868 2.138099 2.108555 5.284911 2.817019 2.991814 2.531564 2.347921 0.000000 8.733989 2.433142 3.229424 3.038760 3.991140 3.845781 5.770011 6.740598 4.392533 1.099140 7.669545 6.320895 7.460808 4.608672 6.288406 0.000000 7.232566 2.421376 3.761296 3.047921 2.276977 2.937098 4.304416 5.070396 2.947593 1.099527 5.980719 4.549644 5.846569 3.912594 5.004312 1.847099 0.000000 7.516507 2.436917 2.973787 3.760857 3.538509 3.038789 4.907428 5.923820 3.662490 1.097946 6.564963 5.651830 6.805660 3.711866 5.339113 1.832352 1.834382 0.000000 2.433338 7.320510 8.326215 7.760593 4.675613 5.642269 3.451374 2.191502 4.469972 7.461582 1.099859 2.543635 2.505422 5.880652 3.825859 8.494005 6.735151 7.457205 0.000000 2.433720 6.186339 7.035839 6.950151 3.880843 4.484144 2.761180 2.199898 3.533740 6.196763 1.099317 2.559970 3.104754 4.714538 3.121192 7.274714 5.613159 5.999100 1.816867 0.000000 1.8890505 0.2914659 0.2747514 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= 137 137 137 137 137 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 3772 LenP2D= 12193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1349.60384581867 -1349.40495300416 0.198892814515 -1349.93926310531 -0.534310101151 -1349.98364142521 -0.044378319899 -1350.11696165673 -0.133320231523 -1350.13455247849 -0.017590821763 -1350.13780141013 -0.003248931636 -1350.13816701820 -0.000365608067 -1350.13823013057 -0.000063112375 -1350.13823208886 -0.000001958289 -1350.13815482948 0.000077259381 -1350.13815485911 -0.000000029629 -1350.13815491919 -0.000000060086 -1350.13815500297 -0.000000083774 -1350.13815501760 -0.000000014637 -1350.13815501845 -0.000000000849 -1350.13815501851 -0.000000000054 -1350.13815501855 -0.000000000038 -1350.13815501853 0.000000000017 -1350.13815502 19 1.347233532201e+03 -4.912126691522e+03 1.354337960458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52484766e+00 -1.83882017e-01 7.76845693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015050107 -0.029324019 -0.020550446 -0.103556771 -0.018839279 0.064490369 0.080775400 -0.159162421 -0.063397313 0.072173368 0.176753783 -0.054366728 0.000135313 0.035616587 0.049992371 -0.053387379 -0.003837846 -0.012469297 0.004943086 -0.000062993 0.011104436 0.005359137 0.014254359 -0.003583963 -0.007943946 -0.021984796 -0.046418432 -0.016875609 0.004481457 0.092877543 0.006506281 0.021853987 0.026322887 0.000086015 -0.010002301 -0.006161482 0.001676738 -0.003777738 0.005736987 0.009161746 -0.000304698 0.003498057 0.001813558 -0.001231568 -0.004159869 0.007220375 -0.000036909 -0.011591840 0.004454461 -0.002875514 -0.013810351 0.000185019 -0.004257040 -0.010875013 0.002440999 -0.000143129 -0.002575096 -0.000117683 0.002880079 -0.004062820 0.176753783 0.043386094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.22132406767 -1350.22135255388 -0.000028486206 -1350.22134148191 0.000011071963 -1350.22135373605 -0.000012254142 -1350.22135406154 -0.000000325485 -1350.22135419209 -0.000000130554 -1350.22135420225 -0.000000010156 -1350.22135420331 -0.000000001064 -1350.22135420339 -0.000000000081 -1350.22135420341 -0.000000000018 -1350.22135420342 -0.000000000011 -1350.22135420 11 1.345719847408e+03 -4.827862697709e+03 1.313515798921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706061 -88.324996 -18.782758 -18.780739 -18.754920 -14.057603 -14.051956 -10.057227 -9.978450 -9.967081 -9.958768 -9.184722 -7.915339 -7.010259 -6.997184 -6.996616 -5.934895 -5.934267 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97390 1.01263 1.08021 0.93130 1.80046 1.79649 1.79044 0.22800 0.22834 0.22871 0.88827 0.83782 0.76209 0.95108 0.86309 0.73315 0.74106 1.22736 0.97766 1.00582 1.16078 0.52661 1.79432 1.79705 1.79869 0.21069 0.20761 0.20902 0.65251 0.71540 0.72055 0.47767 0.23985 0.46853 1.13288 0.85889 0.98064 1.02003 1.14433 0.92064 1.19374 0.46422 0.34343 0.48586 1.13289 0.85887 0.98339 1.01988 1.15785 0.88936 1.20722 0.45943 0.31264 0.47600 1.13250 0.85924 0.96895 0.86126 1.25977 1.08755 1.04043 0.45656 0.34418 0.30841 1.15939 0.83094 0.82280 0.83575 0.87820 1.05385 1.10347 0.23603 0.34340 0.41909 1.15911 0.83126 0.82134 0.69511 0.96137 1.09610 1.06500 0.12822 0.33687 0.27846 1.17429 0.81432 0.73319 0.60877 0.81004 0.87799 0.96025 0.02110 0.09618 0.23069 1.17451 0.81455 0.79738 0.10168 0.84271 0.81681 0.82646 0.04431 0.08888 0.08285 1.17433 0.81420 0.74128 0.80280 0.98971 0.99297 0.70140 0.21171 0.20515 0.08803 1.17449 0.81411 0.73768 0.76103 0.91804 0.87088 0.78931 0.17338 0.18142 0.13097 0.50068 0.22804 0.51005 0.23702 0.48170 0.17689 0.48984 0.19971 0.50117 0.21718 0.49028 0.17956 0.50054 0.22532 0.50884 0.21909 0.50866 0.21383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O O N N C C C C H H H H H H H H H -0.073825 1.068832 -0.544660 -0.497523 -0.318845 -0.682924 -0.372827 -0.326818 0.409859 -0.721567 -0.551300 0.271280 0.252924 0.341412 0.310443 0.281657 0.330162 0.274149 0.272069 0.277502 0.00000 -1.38920366e+00 -2.84750874e-01 1.00029521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5310 -0.7238 2.5425 4.4109 -88.6638 -87.4877 -76.4316 -5.3528 7.9495 -1.8961 -4.4694 -3.2933 7.7628 -5.3528 7.9495 -1.8961 37.2007 51.6983 41.5641 -5.0806 56.1949 85.7276 24.0794 7.8024 15.4022 -1.6232 -4197.1594 -451.1287 -428.2215 -100.6222 -190.3326 -2.7548 -72.3216 -174.2402 -62.4791 -813.5561 -725.6926 -140.0161 -50.6606 -45.9986 -4.4095 0 -1350.2213542 3.215E-9 5.594E-5 -3.322926,-2.4485209,5.7714469,-3.9796625,5.9102496,-1.4097024 C01 [X(C4H9Cl1N2O3S1)] -1.3892037 -0.2847509 1.0002952 @ -0.000024366 -0.000038250 -0.000056369 -0.000274175 -0.000019143 -0.000081045 0.000010957 -0.000081521 -0.000018794 0.000029894 0.000067733 0.000002780 0.000035218 0.000054106 0.000054382 0.000115227 0.000081941 0.000015923 0.000050730 -0.000034335 0.000073858 -0.000032750 -0.000012821 -0.000010070 -0.000007888 -0.000074800 -0.000093389 0.000010207 0.000017781 0.000124564 0.000056208 0.000092700 0.000029376 0.000018562 -0.000013243 0.000000842 -0.000014144 -0.000024373 0.000013304 0.000056238 0.000001622 -0.000010905 -0.000013042 0.000007134 -0.000010281 0.000002314 0.000009172 -0.000027576 0.000004347 -0.000008224 0.000003942 -0.000005874 -0.000012250 -0.000017997 -0.000015164 -0.000007495 0.000008338 -0.000002499 -0.000005733 -0.000000883 191.57239999999996 AuxInfo=1/0/N:10,11,8,9,1,7,6,5,3,4,2/E:(9,10)/CRV:4.3,8.1,9.1,10.1/rA:20ClSO1O1O1NNCC3CCHHHHHHHHH/rB:;s2;s2;;s2;;s7;s5s6s7;s2;s1s8;s8;s8;s6;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000273741 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H9ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.57239999999996 0 1 AuxInfo=1/0/N:10,11,8,9,1,7,6,5,3,4,2/E:(9,10)/CRV:4.3,8.1,9.1,10.1/rA:20ClSO1O1O1NNCC3CCHHHHHHHHH/rB:;s2;s2;;s2;;s7;s5s6s7;s2;s1s8;s8;s8;s6;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18107.inp" -scrdir="/scratch/" chk=000273741-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 000273741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000304 0.000076 0.057236 0.022956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.577458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.4057512654 144 324 144 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.57239999999996 AuxInfo=1/0/N:10,11,8,9,1,7,6,5,3,4,2/E:(9,10)/CRV:4.3,8.1,9.1,10.1/rA:20ClSO1O1O1NNCC3CCHHHHHHHHH/rB:;s2;s2;;s2;;s7;s5s6s7;s2;s1s8;s8;s8;s6;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.061031 0.000000 7.656266 1.622294 0.000000 7.684002 1.615711 2.809663 0.000000 5.304640 3.144320 4.590528 3.460265 0.000000 5.203455 1.866141 2.706108 2.876520 2.342878 0.000000 3.207334 4.072945 5.028649 4.540069 2.341993 2.353875 0.000000 2.814928 5.331403 6.426513 5.627389 2.856874 3.726436 1.466248 0.000000 4.509016 2.864011 4.042199 3.419946 1.270556 1.408999 1.387643 2.487220 0.000000 7.658966 1.901152 2.916841 2.877750 3.086178 2.898959 4.759992 5.744249 3.399521 0.000000 1.901528 6.371371 7.293283 6.919644 3.964299 4.632811 2.494033 1.528134 3.560086 6.611206 0.000000 3.804159 5.262072 6.544993 5.461695 2.342028 3.901561 2.075392 1.106347 2.507875 5.380025 2.162408 0.000000 2.997003 5.902371 7.000020 5.954344 3.584399 4.373945 2.119675 1.106320 3.204823 6.519709 2.169541 1.788569 0.000000 4.998643 2.427054 2.685802 3.432009 3.279434 1.027706 2.587491 4.050375 2.154268 3.720616 4.817530 4.469808 4.601243 0.000000 2.862637 4.336245 5.000062 4.884090 3.255554 2.541305 1.021867 2.138099 2.108555 5.284911 2.817019 2.991814 2.531564 2.347921 0.000000 8.733988 2.433142 3.229423 3.038759 3.991140 3.845780 5.770011 6.740598 4.392533 1.099139 7.669544 6.320895 7.460807 4.608671 6.288405 0.000000 7.232565 2.421377 3.761296 3.047921 2.276977 2.937098 4.304416 5.070396 2.947594 1.099527 5.980719 4.549644 5.846569 3.912594 5.004312 1.847099 0.000000 7.516507 2.436917 2.973786 3.760857 3.538509 3.038788 4.907428 5.923821 3.662490 1.097946 6.564963 5.651831 6.805660 3.711866 5.339112 1.832352 1.834382 0.000000 2.433338 7.320510 8.326215 7.760593 4.675613 5.642270 3.451375 2.191503 4.469972 7.461582 1.099860 2.543635 2.505422 5.880653 3.825860 8.494004 6.735151 7.457206 0.000000 2.433720 6.186339 7.035839 6.950151 3.880842 4.484144 2.761181 2.199898 3.533739 6.196763 1.099317 2.559971 3.104754 4.714539 3.121192 7.274713 5.613159 5.999100 1.816868 0.000000 C4H9ClN2O3S 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 0 191.57239999999996 AuxInfo=1/0/N:10,11,8,9,1,7,6,5,3,4,2/E:(9,10)/CRV:4.3,8.1,9.1,10.1/rA:20ClSO1O1O1NNCC3CCHHHHHHHHH/rB:;s2;s2;;s2;;s7;s5s6s7;s2;s1s8;s8;s8;s6;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.8890510 0.2914659 0.2747515 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= 4278 NPrTT= 20759 LenC2= 3772 LenP2D= 12193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1349.62920408296 -1349.02531988446 0.603884198503 -1349.79105783347 -0.765737949017 -1349.52757389524 0.263483938231 -1350.10875000848 -0.581176113234 -1350.16239336913 -0.053643360656 -1350.21769721626 -0.055303847132 -1350.22077406440 -0.003076848138 -1350.22122361676 -0.000449552362 -1350.22128824103 -0.000064624264 -1350.22129031242 -0.000002071391 -1350.22134986407 -0.000059551657 -1350.22134959726 0.000000266816 -1350.22134991526 -0.000000317998 -1350.22135002508 -0.000000109821 -1350.22135007821 -0.000000053136 -1350.22135008166 -0.000000003449 -1350.22135008211 -0.000000000447 -1350.22135008217 -0.000000000066 -1350.22135008219 -0.000000000012 -1350.22135008 20 1.345720016045e+03 -4.827863033662e+03 1.313515916270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032391. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.59D-15 1.59D-09 XBig12= 1.98D+02 5.08D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.59D-15 1.59D-09 XBig12= 1.49D+02 2.44D+00. 60 vectors produced by pass 2 Test12= 7.59D-15 1.59D-09 XBig12= 4.98D-01 1.36D-01. 60 vectors produced by pass 3 Test12= 7.59D-15 1.59D-09 XBig12= 2.74D-04 2.02D-03. 47 vectors produced by pass 4 Test12= 7.59D-15 1.59D-09 XBig12= 4.76D-08 2.73D-05. 6 vectors produced by pass 5 Test12= 7.59D-15 1.59D-09 XBig12= 3.06D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 7.59D-15 1.59D-09 XBig12= 4.41D-16 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.053 2.700 101.488 4.995 0.747 76.644 204.921 10.520 236.373 0.884 -18.926 158.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.300S 2018-03-13T01:01:55.000+01:00 -100.70605 -88.32500 -18.78277 -18.78074 -18.75493 -14.05760 -14.05195 -10.05723 -9.97844 -9.96707 -9.95877 -9.18471 -7.91534 -7.01025 -6.99717 -6.99660 -5.93490 -5.93427 -5.93227 -1.00073 -0.97912 -0.89900 -0.87877 -0.84324 -0.78512 -0.73107 -0.69554 -0.62604 -0.58897 -0.56628 -0.54467 -0.49218 -0.46920 -0.44465 -0.43820 -0.43153 -0.41801 -0.41070 -0.40044 -0.39328 -0.37610 -0.37346 -0.34719 -0.28380 -0.27643 -0.27161 -0.26664 -0.25948 -0.25365 -0.24789 -0.24138 -0.23947 -0.10941 -0.06280 -0.04947 -0.03042 -0.00969 0.01162 0.03249 0.07720 0.08469 0.09123 0.09178 0.11208 0.13138 0.14103 0.14479 0.15509 0.16427 0.18756 0.21450 0.22236 0.23192 0.23771 0.24700 0.26652 0.27853 0.29485 0.31935 0.33246 0.35579 0.37659 0.39375 0.41327 0.44887 0.46690 0.48687 0.50315 0.51697 0.54093 0.56752 0.59171 0.60539 0.62294 0.64425 0.66732 0.67884 0.69983 0.70869 0.73403 0.75279 0.76906 0.78083 0.79886 0.80189 0.81382 0.85761 0.87388 0.89600 0.92357 0.93061 0.97575 1.01788 1.02175 1.03747 1.06710 1.08501 1.10476 1.16988 1.19242 1.27512 1.33969 1.37655 1.53134 1.65719 5.02147 5.04791 5.05657 5.88416 5.89483 5.90734 7.23539 8.62370 22.32364 22.45844 22.50316 22.57528 31.41814 31.46695 41.39256 41.42136 41.52596 191.45573 217.49430 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 Cl S O O O N N C C C C H H H H H H H H H -0.073853 1.068858 -0.544672 -0.497538 -0.318785 -0.682936 -0.372810 -0.326678 0.409759 -0.721518 -0.551245 0.271256 0.252879 0.341415 0.310432 0.281643 0.330148 0.274142 0.272035 0.277467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S O O O N N C C C C -0.073853 1.068858 -0.544672 -0.497538 -0.318785 -0.341521 -0.062377 0.197457 0.409759 0.164415 -0.001743 0.00000 -1.27714957e+00 5.45719984e-01 1.04030103e+00 1.35052512e+02 2.69996240e+00 1.01487539e+02 4.99464458e+00 7.46699264e-01 7.66435663e+01 -11.5092 -5.2186 -1.4313 -0.0010 0.0012 0.0017 19.8671 47.6095 59.9952 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 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 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