Gaussian 09 GINC-KIMIK2019 CBGUSER 000278482 EM64L-G09RevD.01 25-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 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,10,8,9,7,5,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s5;s6;s8s9;s2s3s4;s1;s4;s7;s8;s9;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4963.inp" -scrdir="/scratch/" chk=000278482.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 000278482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 12 12 12 13 13 13 6 12 5 11 11 11 13 18 7 8 7 9 14 10 15 10 16 17 19 20 21 22 23 24 1.7568 1.8024 1.3983 1.4047 1.209 1.3854 1.4779 1.0177 1.3964 1.404 1.3953 1.4007 1.0931 1.3961 1.0862 1.399 1.0896 1.0906 1.097 1.099 1.0973 1.1083 1.1032 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 11 11 13 2 2 7 1 1 7 5 5 6 5 5 10 6 6 10 8 8 9 2 2 3 1 1 1 19 19 20 4 4 4 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 13 18 18 7 8 8 7 9 9 6 14 14 10 15 15 10 16 16 9 17 17 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 106.2227 122.9489 119.2267 119.9767 117.5662 125.2807 111.665 123.0542 123.2312 115.1618 121.607 117.2563 120.457 122.2862 117.8688 120.2954 121.8358 119.4016 120.8678 119.7306 120.8121 119.4943 119.6936 125.3831 105.9482 128.6311 112.2764 107.3324 112.2913 108.1047 108.5887 108.0783 110.7565 111.9767 109.1588 107.969 107.7677 109.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 11 11 5 5 13 13 18 18 11 11 11 18 18 18 2 2 8 8 2 2 7 7 1 1 9 9 1 1 7 7 5 5 15 15 6 6 16 16 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 12 12 12 5 5 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 7 9 19 20 21 7 8 3 4 2 3 2 3 22 23 24 22 23 24 6 14 6 14 10 15 10 15 5 14 5 14 10 16 10 16 9 17 9 17 8 17 8 17 0.7519 -179.2693 -62.1591 179.1791 60.5411 0.577 -179.3733 -8.1949 169.7343 166.6145 -15.5468 7.4035 -174.7577 22.9971 -97.581 141.4965 -177.296 62.126 -58.7965 -179.9142 0.3279 0.0306 -179.7273 179.923 -0.051 -0.0285 179.9975 179.9786 -0.2682 0.0011 179.7542 179.9873 0.0234 -0.0335 -179.9974 -0.0056 -179.9964 179.968 -0.0228 0.0356 -179.9736 179.9999 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27333 LenC2= 4951 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.25D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00505 0.00642 0.00807 0.01417 0.01723 0.01867 0.01909 0.02030 0.02071 0.02091 0.02097 0.02108 0.02123 0.02137 0.02296 0.07023 0.07154 0.07649 0.09736 0.10575 0.14596 0.15790 0.15845 0.16000 0.16001 0.16009 0.16049 0.16057 0.16093 0.16178 0.16206 0.21991 0.22030 0.22522 0.23641 0.24142 0.24948 0.25104 0.25308 0.26147 0.27852 0.29967 0.32821 0.33197 0.33330 0.33840 0.34004 0.34109 0.34569 0.34768 0.34836 0.34977 0.35372 0.40695 0.42105 0.42816 0.44502 0.45037 0.45550 0.45899 0.46239 0.48080 0.50333 0.66042 0.92942 RFO step: Lambda=-1.41098381D-08. 1 2 0.00045296 0.00000031 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.46627 3.54612 2.69352 2.68915 2.37321 2.59713 2.76784 1.92784 2.67178 2.66737 2.67359 2.67999 2.05857 2.66720 2.06610 2.66646 2.06958 2.06970 2.08033 2.08052 2.08027 2.08121 2.08916 2.08915 1.78967 2.17482 2.13117 2.04623 2.10579 2.17653 1.97930 2.12736 2.14291 2.03224 2.10804 2.06596 2.08162 2.13560 2.07098 2.08573 2.12648 2.08442 2.09959 2.09917 2.10961 2.08700 2.08657 2.20952 1.86716 2.20650 1.93364 1.83747 1.93339 1.91345 1.93021 1.91348 1.88538 1.94120 1.94112 1.89669 1.89670 1.90171 -0.00109 3.14076 -1.07456 3.14142 1.07431 0.00387 -3.13847 0.00237 -3.13935 -3.13920 0.00227 0.00061 -3.14110 -0.00333 -2.08338 2.07669 3.14010 1.06005 -1.06306 3.14110 -0.00068 0.00031 -3.14146 -3.14105 0.00055 -0.00018 3.14141 3.14158 0.00018 -0.00028 3.14150 3.14146 -0.00024 0.00012 -3.14158 0.00002 -3.14155 -3.14158 0.00003 0.00001 3.14158 -3.14147 0.00010 -0.00004 0.00000 -0.00001 -0.00003 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00001 -0.00007 -0.00009 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00012 -0.00009 0.00003 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00015 0.00016 -0.00017 -0.00016 -0.00015 0.00019 0.00019 -0.00059 -0.00056 -0.00021 -0.00018 -0.00035 -0.00033 0.00095 0.00096 0.00095 0.00111 0.00111 0.00110 0.00002 0.00009 0.00002 0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00008 -0.00001 -0.00009 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00032 0.00022 -0.00009 -0.00010 -0.00011 0.00046 0.00043 -0.00025 -0.00019 0.00003 0.00009 -0.00016 -0.00010 -0.00031 -0.00031 -0.00033 -0.00012 -0.00011 -0.00013 -0.00003 -0.00011 -0.00001 -0.00009 0.00004 0.00003 0.00002 0.00001 -0.00010 -0.00002 0.00000 0.00008 0.00009 0.00010 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00017 0.00000 -0.00001 -0.00008 -0.00010 0.00004 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00008 -0.00009 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00002 -0.00001 -0.00002 0.00046 0.00038 -0.00025 -0.00026 -0.00026 0.00065 0.00062 -0.00084 -0.00075 -0.00017 -0.00009 -0.00051 -0.00042 0.00064 0.00064 0.00062 0.00099 0.00099 0.00097 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00010 -0.00010 -0.00001 -0.00001 0.00008 0.00011 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 3.46611 3.54612 2.69351 2.68907 2.37311 2.59717 2.76786 1.92782 2.67180 2.66738 2.67359 2.68001 2.05858 2.66721 2.06610 2.66647 2.06958 2.06970 2.08033 2.08052 2.08028 2.08121 2.08917 2.08916 1.78966 2.17480 2.13118 2.04631 2.10570 2.17652 1.97931 2.12736 2.14293 2.03222 2.10803 2.06596 2.08163 2.13559 2.07099 2.08570 2.12649 2.08443 2.09959 2.09917 2.10960 2.08700 2.08658 2.20952 1.86722 2.20645 1.93366 1.83745 1.93337 1.91346 1.93020 1.91349 1.88537 1.94125 1.94113 1.89667 1.89669 1.90169 -0.00063 3.14113 -1.07481 3.14116 1.07406 0.00451 -3.13785 0.00153 -3.14010 -3.13938 0.00218 0.00010 -3.14153 -0.00269 -2.08274 2.07732 3.14109 1.06104 -1.06209 3.14108 -0.00070 0.00033 -3.14146 -3.14103 0.00055 -0.00019 3.14139 3.14148 0.00008 -0.00029 3.14150 3.14155 -0.00013 0.00012 -3.14156 0.00001 -3.14156 -3.14157 0.00005 0.00003 3.14159 -3.14148 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.001850 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.369479e-08 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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 12 12 12 13 13 13 6 12 5 11 11 11 13 18 7 8 7 9 14 10 15 10 16 17 19 20 21 22 23 24 1.8343 1.8765 1.4254 1.423 1.2558 1.3743 1.4647 1.0202 1.4138 1.4115 1.4148 1.4182 1.0893 1.4114 1.0933 1.411 1.0952 1.0952 1.1009 1.101 1.1008 1.1013 1.1055 1.1055 -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 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 6 5 11 11 13 2 2 7 1 1 7 5 5 6 5 5 10 6 6 10 8 8 9 2 2 3 1 1 1 19 19 20 4 4 4 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 13 18 18 7 8 8 7 9 9 6 14 14 10 15 15 10 16 16 9 17 17 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 102.5406 124.6077 122.107 117.2403 120.6527 124.7058 113.4053 121.8889 122.7794 116.4391 120.7815 118.3708 119.2682 122.361 118.6584 119.5035 121.8381 119.4286 120.2976 120.2738 120.8718 119.5763 119.5519 126.5964 106.9804 126.4232 110.7893 105.2794 110.7751 109.6328 110.5929 109.6342 108.0243 111.2225 111.2181 108.6722 108.6732 108.9601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 12 12 6 6 6 11 11 5 5 13 13 18 18 11 11 11 18 18 18 2 2 8 8 2 2 7 7 1 1 9 9 1 1 7 7 5 5 15 15 6 6 16 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 6 6 12 12 12 5 5 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 7 9 19 20 21 7 8 3 4 2 3 2 3 22 23 24 22 23 24 6 14 6 14 10 15 10 15 5 14 5 14 10 16 10 16 9 17 9 17 8 17 8 -0.0626 179.9522 -61.5675 179.9902 61.5536 0.2217 -179.8212 0.1358 -179.8713 -179.863 0.1299 0.035 -179.972 -0.1909 -119.3691 118.9858 179.9144 60.7363 -60.9088 179.9716 -0.0389 0.0179 -179.9927 -179.969 0.0312 -0.0105 179.9898 179.9994 0.0103 -0.016 179.9949 179.9926 -0.0137 0.007 -179.9992 0.0009 -179.9978 -179.9993 0.002 0.0007 179.9994 -179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:13,12,10,8,9,7,5,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s5;s6;s8s9;s2s3s4;s1;s4;s7;s8;s9;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.258193 0.000000 5.072526 2.324092 0.000000 6.979610 2.227547 2.339291 0.000000 4.041532 1.398323 2.875514 3.564977 0.000000 1.756823 3.708902 4.141571 5.664997 2.383527 0.000000 2.778476 2.482070 2.785800 4.297704 1.396363 1.395285 0.000000 4.555111 2.318658 4.245592 4.507690 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0.00130 0.00038 -0.00205 0.00083 0.04824 0.00435 -0.00966 -0.00444 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74100 1.22742 0.97691 1.00817 1.07588 0.82876 1.79771 1.78933 1.81089 0.21101 0.21168 0.20906 0.69246 0.59318 0.85821 0.54832 0.24581 0.92321 1.13225 0.85943 0.94174 0.88111 1.04546 1.15423 1.26969 0.23948 0.31752 0.47775 1.13242 0.85927 0.97021 0.82977 1.25111 1.09690 1.07776 0.38726 0.24554 0.39361 1.15913 0.83124 0.82284 0.70540 0.93581 0.97628 1.20151 0.09933 0.15359 0.49381 1.17443 0.81393 0.77683 0.29121 0.74203 0.97480 0.83081 -0.04581 -0.11687 0.19487 1.17435 0.81391 0.74652 0.65273 0.91800 0.90412 0.79926 -0.05882 -0.00942 0.25960 1.17423 0.81399 0.74106 0.55163 0.90399 0.95486 0.81226 -0.11189 0.17032 0.24688 1.17430 0.81411 0.74843 0.53575 0.93368 0.91239 0.80326 0.10506 0.15419 0.25277 1.17431 0.81411 0.74912 0.52244 0.94425 0.89798 0.80029 0.18952 -0.03679 0.22922 1.17440 0.81414 0.75744 0.49815 0.92139 0.93906 0.75676 -0.03970 0.12153 0.23875 1.17446 0.81432 0.80065 0.12064 0.86381 0.83556 0.79790 0.05079 0.11454 0.14808 1.17417 0.81437 0.72385 0.81537 0.93266 0.84814 0.96176 0.20892 0.16459 0.25615 1.17425 0.81445 0.73132 0.70014 0.86363 0.87132 0.95095 0.14606 0.15842 0.20469 0.50398 0.18174 0.51522 0.22511 0.51674 0.23592 0.51844 0.25000 0.49124 0.18060 0.50835 0.22094 0.50570 0.22916 0.50796 0.21937 0.50325 0.22894 0.51247 0.25626 0.51177 0.25627 3.4629 -0.3451 -0.2675 3.4904 -68.9274 -75.2912 -87.6477 -1.8421 -1.2907 1.7552 8.3614 1.9976 -10.3590 -1.8421 -1.2907 1.7552 181.0705 -43.9672 -38.6214 1.6006 -17.6192 -17.9440 31.5146 -8.9057 -10.0740 -3.3903 -3098.9727 -1109.5668 -146.6734 73.8215 98.0351 -49.4145 -46.0641 104.9524 -72.9491 -681.6507 -626.9205 -238.1939 -16.2764 22.7694 -2.4355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:13,12,10,8,9,7,5,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s5;s6;s8s9;s2s3s4;s1;s4;s7;s8;s9;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374140 0.000000 5.197762 2.394381 0.000000 7.111624 2.248593 2.348516 0.000000 4.153026 1.425350 2.985835 3.622935 0.000000 1.834272 3.773139 4.260936 5.760008 2.429325 0.000000 2.859416 2.515029 2.893518 4.367397 1.413845 1.414801 0.000000 4.664398 2.371152 4.367257 4.587780 1.411509 2.832168 2.469781 0.000000 2.773498 4.233008 5.329643 6.426142 2.812524 1.418189 2.463046 2.454981 0.000000 4.101112 3.678590 5.359763 5.925055 2.428039 2.443094 2.835561 1.411423 1.411030 0.000000 5.741463 1.423038 1.255848 1.374340 2.522034 4.447791 3.038579 3.727211 5.238088 4.937243 0.000000 1.876526 5.328419 4.317492 6.552236 4.480741 2.894937 3.075514 5.450177 4.227896 5.331024 5.210153 0.000000 8.062264 3.655870 2.907597 1.464679 4.961947 6.907277 5.492559 6.020699 7.719088 7.327599 2.484730 7.208880 0.000000 3.054958 2.766845 2.167065 4.111109 2.166011 2.199593 1.089347 3.444488 3.462913 3.924497 2.738136 2.573141 5.007347 0.000000 5.757730 2.541277 4.846960 4.517448 2.169738 3.925249 3.450239 1.093333 3.454767 2.194444 3.962943 6.490847 5.982119 4.329654 0.000000 2.873179 5.327655 6.346420 7.519607 3.907697 2.185814 3.454260 3.446124 1.095173 2.179107 6.318680 4.615548 8.802281 4.372316 4.361908 0.000000 4.944319 4.542579 6.395706 6.754802 3.422338 3.434993 3.930795 2.172017 2.171400 1.095237 5.877619 6.327321 8.192234 5.019716 2.528880 2.503335 0.000000 7.572250 2.302089 3.220137 1.020167 3.722195 6.056751 4.734517 4.400228 6.511886 5.799954 2.052573 7.229078 2.170167 4.695639 4.091766 7.602661 6.504350 0.000000 2.489917 5.007888 3.846358 6.079997 4.306658 3.100882 2.988750 5.374198 4.455329 5.418275 4.775931 1.100863 6.677632 2.343640 6.362909 4.964120 6.445285 6.789334 0.000000 2.412955 6.423409 5.277478 7.564869 5.575283 3.836142 4.165773 6.501959 5.072754 6.275708 6.244424 1.100964 8.126786 3.661244 7.557075 5.285471 7.223568 8.280138 1.799574 0.000000 2.489703 5.006504 3.848868 6.077870 4.305811 3.100530 2.987601 5.373774 4.455413 5.418230 4.775461 1.100833 6.676674 2.341613 6.362468 4.964556 6.445425 6.785969 1.810033 1.799566 0.000000 7.618093 3.917925 2.442044 2.087214 5.041560 6.679224 5.284300 6.262485 7.656938 7.466946 2.538612 6.555399 1.101330 4.607813 6.409636 8.708838 8.416229 3.018861 6.008846 7.395832 6.009071 0.000000 8.747538 4.272157 3.663253 2.130682 5.595152 7.578056 6.176463 6.582383 8.350394 7.906579 3.214005 7.897939 1.105537 5.717300 6.467024 9.432505 8.732744 2.576083 7.472692 8.802915 7.250424 1.792973 0.000000 8.747827 4.269601 3.660513 2.130624 5.592712 7.577013 6.175664 6.578672 8.348151 7.903178 3.211771 7.899525 1.105531 5.717905 6.462288 9.430285 8.728705 2.576936 7.253161 8.805111 7.473323 1.792979 1.799618 0.000000 1.1372530 0.3785803 0.2850820 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27333 LenC2= 4931 LenP2D= 16326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.75D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.719458374550 -951.686869383052 0.032588991498 -951.924194220364 -0.237324837312 -951.865147483464 0.059046736900 -951.991881962170 -0.126734478707 -952.028251946360 -0.036369984189 -952.029103512134 -0.000851565774 -952.029255068960 -0.000151556827 -952.029267867729 -0.000012798769 -952.029389737166 -0.000121869436 -952.029388999278 0.000000737887 -952.029390142319 -0.000001143040 -952.029390139570 0.000000002748 -952.029390173791 -0.000000034221 -952.029390176432 -0.000000002641 -952.029390176606 -0.000000000174 -952.029390176618 -0.000000000012 -952.029390176600 0.000000000019 -952.029390177 18 9.490015694768e+02 -3.950023078690e+03 1.193716721150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36242542e+00 -1.35773933e-01 -1.05248286e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.040773127 0.002761425 0.003284128 0.008811060 -0.005946452 -0.000631975 -0.017844793 0.063692535 0.000780278 0.005557684 0.021855583 -0.008083744 0.004253087 -0.010554881 -0.002565791 0.003895421 -0.003858013 -0.000403743 0.006114618 0.010643240 0.001191530 -0.001053705 -0.000480254 -0.000176821 -0.005669673 -0.009716118 -0.000853017 -0.005046223 -0.009454313 -0.000755554 0.032948962 -0.060327952 0.003283186 0.015170882 0.019590114 0.001041052 0.000842583 -0.000507070 0.007583507 -0.001613199 -0.003528015 -0.000702225 0.003923631 -0.002147707 -0.000522585 -0.003908487 0.000528188 0.000241278 -0.001722875 -0.002924203 -0.000213227 -0.005122669 -0.003217552 0.001154903 0.002229456 -0.000241448 0.003419315 -0.002548289 -0.000597318 0.000140340 0.001655718 0.000368332 -0.003549771 -0.002128605 -0.006239575 -0.000409107 0.000906584 -0.000441670 -0.002412507 0.001121959 0.000743125 -0.000839449 0.063692535 0.013389848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.041858951314 -952.041915469417 -0.000056518103 -952.041915508745 -0.000000039328 -952.041967081314 -0.000051572569 -952.041966115815 0.000000965499 -952.041967390565 -0.000001274751 -952.041967368544 0.000000022022 -952.041967396859 -0.000000028316 -952.041967397043 -0.000000000183 -952.041967397082 -0.000000000040 -952.041967397100 -0.000000000018 -952.041967397 11 9.483068568628e+02 -3.922686632338e+03 1.180494829224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.085873 -18.815442 -18.754968 -14.041459 -10.057743 -9.974016 -9.939592 -9.939523 -9.918961 -9.910832 -9.904928 -9.904468 -9.903939 -7.686977 -5.710475 -5.705088 -5.696044 -1.017570 -0.943628 -0.862723 -0.785151 -0.727059 -0.692453 -0.669515 -0.653283 -0.598408 -0.577184 -0.545421 -0.526589 -0.497736 -0.452595 -0.441414 -0.426877 -0.414897 -0.400972 -0.394957 -0.388008 -0.383559 -0.381326 -0.360879 -0.353318 -0.339584 -0.337449 -0.323168 -0.311547 -0.296311 -0.279439 -0.246140 -0.235362 -0.233217 -0.210566 -0.179616 -0.040233 -0.034272 -0.004657 0.007028 0.028404 0.049642 0.068483 0.098697 0.102102 0.105585 0.125792 0.136027 0.138031 0.140157 0.152775 0.160919 0.164659 0.165907 0.168617 0.194514 0.215168 0.220218 0.233521 0.241407 0.248926 0.251749 0.258277 0.274332 0.274367 0.291238 0.306247 0.319887 0.323165 0.330897 0.347596 0.354057 0.365095 0.373589 0.378872 0.394349 0.403544 0.405368 0.415978 0.422194 0.441398 0.441974 0.453421 0.479581 0.490576 0.505840 0.517941 0.533463 0.552602 0.573929 0.600674 0.610753 0.615415 0.632462 0.659935 0.671034 0.705099 0.728074 0.749444 0.790530 0.806303 0.834093 0.846334 0.873579 0.892696 0.904721 0.908419 0.928503 0.968761 0.979932 1.025655 1.050540 1.058787 1.071689 1.073385 1.079602 1.094031 1.145444 1.159078 1.191546 1.241373 1.273832 1.360714 1.412514 1.453103 1.691957 1.715104 5.128319 5.150517 5.238384 7.450714 22.276849 22.358173 22.533442 22.539647 22.544273 22.576129 22.654616 22.698361 22.782455 31.459615 41.518523 41.526779 191.704259 121.096149 29.115429 29.117512 22.046214 15.960218 15.957223 15.958165 15.955791 15.956478 15.956212 15.955210 15.954525 15.953143 18.392663 17.452306 17.460838 17.473310 2.445410 2.749325 2.062604 1.579635 1.816899 1.682299 1.656408 1.644610 1.710297 1.795501 1.558792 1.682447 1.684089 1.188685 1.590922 1.301540 1.563196 2.033037 1.182298 1.251218 1.504125 1.011896 1.237102 1.308889 1.195698 1.775383 2.013380 1.572056 1.683391 1.916336 1.348929 2.447168 1.868328 1.610515 1.719632 1.678441 1.500896 2.296250 1.912536 2.360406 1.876610 1.935473 1.341328 1.792709 1.376647 1.476653 1.164272 1.191947 1.280827 1.632754 1.128463 0.961874 0.970643 1.809748 1.667823 1.590516 1.353538 1.470871 1.427268 1.261603 1.471593 1.413191 1.598548 1.255852 1.821893 1.241281 1.495077 1.814163 1.870597 1.434724 2.170334 1.790191 1.391234 2.022955 1.903675 1.575736 1.881767 2.041878 1.981523 1.560609 2.168544 2.314051 1.536410 2.192277 2.780679 2.521096 2.121216 2.572107 2.355880 2.293309 2.657090 3.080290 2.462254 2.763780 2.119441 2.481714 2.697012 2.608574 2.459631 2.708399 2.968759 2.872699 2.889560 2.764735 2.855142 2.962578 2.993722 2.972082 2.840024 2.866572 2.536025 2.705294 2.532993 2.801078 2.596984 2.724917 2.597114 2.946894 2.873189 2.809094 3.001616 3.666270 3.140827 3.046510 4.942168 5.315876 13.841206 13.881320 13.879916 29.767382 57.407820 57.394709 57.392567 57.396639 57.401902 57.406060 57.394547 57.398028 57.383712 80.073480 105.846012 105.845391 495.251756 9.483068568628D+02 PT1516.400S 2018-03-25T11:29:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N C C C C C C C C C H H H H H H H H H H H 0.250978 -0.318655 -0.243843 -0.378955 0.363764 -0.200237 -0.257334 -0.433947 -0.284447 -0.181920 0.279248 -0.899984 -0.615219 0.314283 0.259668 0.247337 0.231558 0.328160 0.270706 0.265140 0.272662 0.267813 0.231267 0.231957 0.00000 -9.97402 -9.93959 -9.93952 -9.91896 -9.91083 -9.90493 -9.90447 -9.90394 -7.68698 -5.71047 -5.70509 -5.69604 -1.01757 -0.94363 -0.86272 -0.78515 -0.72706 -0.69245 -0.66952 -0.65328 -0.59841 -0.57718 -0.54542 -0.52659 -0.49774 -0.45260 -0.44141 -0.42688 -0.41490 -0.40097 -0.39496 -0.38801 -0.38356 -0.38133 -0.36088 -0.35332 -0.33958 -0.33745 -0.32317 -0.31155 -0.29631 -0.27944 -0.24614 -0.23536 -0.23322 -0.21057 -0.17962 -0.04023 -0.03427 -0.00466 0.00703 0.02840 0.04964 0.06848 0.09870 0.10210 0.10559 0.12579 0.13603 0.13803 0.14016 0.15278 0.16092 0.16466 0.16591 0.16862 0.19451 0.21517 0.22022 0.23352 0.24141 0.24893 0.25175 0.25828 0.27433 0.27437 0.29124 0.30625 0.31989 0.32317 0.33090 0.34760 0.35406 0.36509 0.37359 0.37887 0.39435 0.40354 0.40537 0.41598 0.42219 0.44140 0.44197 0.45342 0.47958 0.49058 0.50584 0.51794 0.53346 0.55260 0.57393 0.60067 0.61075 0.61542 0.63246 0.65994 0.67103 0.70510 0.72807 0.74944 0.79053 0.80630 0.83409 0.84633 0.87358 0.89270 0.90472 0.90842 0.92850 0.96876 0.97993 1.02565 1.05054 1.05879 1.07169 1.07338 1.07960 1.09403 1.14544 1.15908 1.19155 1.24137 1.27383 1.36071 1.41251 1.45310 1.69196 1.71510 5.12832 5.15052 5.23838 7.45071 22.27685 22.35817 22.53344 22.53965 22.54427 22.57613 22.65462 22.69836 22.78246 31.45961 41.51852 41.52678 191.70426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08587 -18.81544 -18.75497 -14.04146 -10.05774 -9.97402 -9.93959 -9.93952 -9.91896 -9.91083 -9.90493 -9.90447 -9.90394 -7.68698 -5.71047 -5.70509 -5.69604 -1.01757 -0.94363 -0.86272 -0.78515 -0.72706 -0.69245 -0.66952 -0.65328 -0.59841 -0.57718 -0.54542 -0.52659 -0.49774 -0.45260 -0.44141 -0.42688 -0.41490 -0.40097 -0.39496 -0.38801 -0.38356 -0.38133 -0.36088 -0.35332 -0.33958 -0.33745 -0.32317 -0.31155 -0.29631 -0.27944 -0.24614 -0.23536 -0.23322 -0.21057 -0.17962 -0.04023 -0.03427 -0.00466 0.00703 0.02840 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22734 0.97787 1.00780 1.07947 0.85721 1.79575 1.78839 1.81115 0.21160 0.21222 0.20937 0.66225 0.57452 0.85667 0.55745 0.29296 0.94818 1.13229 0.85942 0.94179 0.89036 1.03664 1.13827 1.27353 0.25864 0.32390 0.48346 1.13251 0.85921 0.97254 0.85227 1.25121 1.05740 1.07945 0.41023 0.26010 0.40825 1.15909 0.83129 0.82076 0.69314 0.94296 0.98754 1.19674 0.09390 0.16662 0.48210 1.17448 0.81396 0.77492 0.31574 0.72690 0.96565 0.82922 -0.04355 -0.12274 0.20001 1.17446 0.81395 0.74291 0.67602 0.89494 0.88134 0.78665 -0.05247 -0.00488 0.26088 1.17427 0.81401 0.74335 0.56475 0.89592 0.95285 0.80127 -0.11385 0.16477 0.25056 1.17433 0.81413 0.74833 0.54785 0.92724 0.90875 0.79733 0.09996 0.14560 0.25463 1.17435 0.81414 0.75031 0.53488 0.94038 0.89139 0.79034 0.18243 -0.04183 0.23476 1.17442 0.81417 0.75718 0.50919 0.91145 0.93488 0.75632 -0.03229 0.11862 0.24284 1.17454 0.81437 0.80037 0.13430 0.84991 0.81960 0.79052 0.05730 0.10764 0.15415 1.17427 0.81436 0.72448 0.81938 0.90987 0.83014 0.95737 0.19754 0.18475 0.25207 1.17424 0.81445 0.73204 0.69905 0.86696 0.87209 0.95301 0.13781 0.15317 0.20421 0.50577 0.17995 0.51213 0.23418 0.51411 0.24272 0.51559 0.25457 0.48957 0.17766 0.50652 0.22077 0.50588 0.23572 0.50655 0.22092 0.50459 0.22347 0.51098 0.25712 0.51099 0.25705 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 S O O N C C C C C C C C C H H H H H H H H H H H 0.188740 -0.338293 -0.283154 -0.374152 0.365415 -0.173790 -0.247896 -0.418167 -0.271148 -0.186794 0.297293 -0.864229 -0.607030 0.314280 0.253698 0.243167 0.229844 0.332774 0.272717 0.258408 0.272522 0.271931 0.231904 0.231960 0.00000 1.41269691e+00 -2.82801101e-01 -1.21242184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5907 -0.7188 -0.3082 3.6749 -68.2466 -75.6794 -88.0360 -1.3278 -0.9901 1.4215 9.0741 1.6413 -10.7153 -1.3278 -0.9901 1.4215 190.4354 -48.1419 -37.9942 2.1307 -20.2648 -16.8772 34.6222 -9.7592 -11.4585 -3.3005 -3165.8983 -1153.6178 -146.8441 84.0629 103.9547 -59.1171 -49.7583 116.0641 -74.2237 -709.6665 -641.2921 -247.9555 -15.9858 21.5753 -6.4721 0 -952.0419674 8.076E-9 1.481E-5 6.7463351,1.2202451,-7.9665802,-0.9871747,-0.7361116,1.0568855 C01 [X(C9H11N1O2S1)] 1.4126969 -0.2828011 -0.1212422 @ 0.000020793 -0.000030118 -0.000002458 0.000005497 0.000030043 -0.000020144 0.000027092 -0.000059716 -0.000008844 0.000003849 0.000002018 -0.000013017 0.000013798 -0.000003866 0.000011410 -0.000028555 0.000045392 0.000001485 0.000005192 -0.000002374 -0.000006006 -0.000004221 -0.000004999 0.000005029 -0.000002481 -0.000005537 0.000000051 -0.000003398 -0.000006091 -0.000000346 -0.000058332 0.000028129 0.000021102 -0.000001413 -0.000001083 -0.000001348 0.000001664 -0.000008118 -0.000000433 0.000000297 0.000005396 0.000002127 0.000003009 0.000001167 0.000001045 -0.000001059 0.000000232 -0.000001567 0.000000186 -0.000000672 0.000000856 0.000007778 0.000007207 0.000011545 0.000002596 0.000001534 -0.000000494 -0.000001376 -0.000002140 -0.000002532 0.000002265 -0.000000739 -0.000003219 -0.000001136 -0.000000418 0.000001604 0.000002563 0.000001488 0.000000903 0.000005394 0.000003263 0.000003252 186.16679999999997 AuxInfo=1/0/N:13,12,10,8,9,7,5,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s5;s6;s8s9;s2s3s4;s1;s4;s7;s8;s9;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278482 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,10,8,9,7,5,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s5;s6;s8s9;s2s3s4;s1;s4;s7;s8;s9;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24247.inp" -scrdir="/scratch/" chk=000278482-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 000278482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000038 0.014474 0.003004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.117997e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.8429798821 160 368 160 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:13,12,10,8,9,7,5,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s5;s6;s8s9;s2s3s4;s1;s4;s7;s8;s9;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374140 0.000000 5.197761 2.394381 0.000000 7.111625 2.248592 2.348517 0.000000 4.153025 1.425351 2.985835 3.622935 0.000000 1.834272 3.773139 4.260936 5.760008 2.429324 0.000000 2.859415 2.515029 2.893518 4.367397 1.413845 1.414801 0.000000 4.664398 2.371153 4.367257 4.587780 1.411509 2.832167 2.469781 0.000000 2.773498 4.233008 5.329642 6.426142 2.812524 1.418189 2.463046 2.454981 0.000000 4.101112 3.678590 5.359763 5.925055 2.428038 2.443094 2.835561 1.411422 1.411030 0.000000 5.741463 1.423037 1.255849 1.374340 2.522035 4.447791 3.038580 3.727211 5.238088 4.937243 0.000000 1.876526 5.328420 4.317492 6.552237 4.480741 2.894937 3.075514 5.450177 4.227896 5.331024 5.210154 0.000000 8.062264 3.655870 2.907597 1.464679 4.961948 6.907277 5.492560 6.020700 7.719088 7.327599 2.484730 7.208881 0.000000 3.054958 2.766845 2.167064 4.111108 2.166012 2.199593 1.089347 3.444488 3.462914 3.924497 2.738136 2.573142 5.007347 0.000000 5.757730 2.541278 4.846960 4.517448 2.169738 3.925249 3.450240 1.093333 3.454767 2.194444 3.962944 6.490847 5.982119 4.329655 0.000000 2.873178 5.327655 6.346419 7.519607 3.907696 2.185813 3.454259 3.446123 1.095173 2.179106 6.318679 4.615548 8.802281 4.372316 4.361908 0.000000 4.944319 4.542580 6.395705 6.754802 3.422337 3.434993 3.930795 2.172017 2.171400 1.095237 5.877619 6.327321 8.192234 5.019717 2.528880 2.503335 0.000000 7.572250 2.302089 3.220138 1.020167 3.722196 6.056752 4.734517 4.400229 6.511887 5.799954 2.052573 7.229079 2.170167 4.695639 4.091767 7.602661 6.504351 0.000000 2.489916 5.007888 3.846357 6.079997 4.306657 3.100881 2.988749 5.374197 4.455329 5.418275 4.775931 1.100863 6.677631 2.343639 6.362909 4.964119 6.445285 6.789335 0.000000 2.412955 6.423409 5.277478 7.564869 5.575283 3.836142 4.165773 6.501959 5.072755 6.275708 6.244425 1.100964 8.126786 3.661244 7.557076 5.285471 7.223568 8.280138 1.799574 0.000000 2.489704 5.006505 3.848868 6.077871 4.305811 3.100530 2.987601 5.373774 4.455414 5.418230 4.775461 1.100833 6.676674 2.341614 6.362469 4.964555 6.445426 6.785970 1.810033 1.799566 0.000000 7.618093 3.917924 2.442044 2.087215 5.041561 6.679223 5.284300 6.262485 7.656938 7.466946 2.538611 6.555399 1.101331 4.607812 6.409637 8.708837 8.416229 3.018862 6.008845 7.395832 6.009071 0.000000 8.747539 4.272156 3.663254 2.130683 5.595153 7.578057 6.176464 6.582384 8.350394 7.906579 3.214005 7.897940 1.105537 5.717300 6.467024 9.432505 8.732744 2.576083 7.472692 8.802915 7.250424 1.792974 0.000000 8.747828 4.269600 3.660513 2.130623 5.592712 7.577013 6.175664 6.578672 8.348151 7.903178 3.211771 7.899526 1.105531 5.717905 6.462288 9.430285 8.728705 2.576936 7.253161 8.805111 7.473323 1.792980 1.799617 0.000000 C9H11NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,10,8,9,7,5,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s2;s1;s5s6;s5;s6;s8s9;s2s3s4;s1;s4;s7;s8;s9;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1372530 0.3785803 0.2850820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27333 LenC2= 4931 LenP2D= 16326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.75D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.735184961762 -951.632054156477 0.103130805285 -951.910626400683 -0.278572244206 -951.900701786284 0.009924614399 -951.999243221208 -0.098541434924 -952.039489156281 -0.040245935073 -952.041628423800 -0.002139267519 -952.041878457543 -0.000250033742 -952.041912810495 -0.000034352953 -952.041918520329 -0.000005709834 -952.041976626264 -0.000058105935 -952.041976475003 0.000000151260 -952.041976765004 -0.000000290001 -952.041976840161 -0.000000075156 -952.041976868994 -0.000000028833 -952.041976869604 -0.000000000610 -952.041976869651 -0.000000000047 -952.041976869670 -0.000000000019 -952.041976870 18 9.483067765881e+02 -3.922686382776e+03 1.180494649437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 3.27D+02 9.49D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.03D+02 2.51D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.42D-01 8.02D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 2.39D-04 2.05D-03. 53 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 4.55D-08 3.23D-05. 10 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.87D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 8.47D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.726 4.364 154.002 0.047 0.003 59.853 311.735 23.914 303.013 0.149 0.087 88.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT827.500S 2018-03-25T11:32:36.000+02:00 -88.08588 -18.81544 -18.75498 -14.04146 -10.05774 -9.97402 -9.93959 -9.93952 -9.91896 -9.91083 -9.90493 -9.90447 -9.90394 -7.68699 -5.71048 -5.70510 -5.69605 -1.01757 -0.94363 -0.86272 -0.78515 -0.72706 -0.69245 -0.66952 -0.65328 -0.59841 -0.57718 -0.54542 -0.52659 -0.49774 -0.45260 -0.44141 -0.42688 -0.41490 -0.40097 -0.39496 -0.38801 -0.38356 -0.38133 -0.36088 -0.35332 -0.33959 -0.33745 -0.32317 -0.31155 -0.29631 -0.27944 -0.24614 -0.23537 -0.23322 -0.21057 -0.17962 -0.04024 -0.03427 -0.00465 0.00703 0.02840 0.04964 0.06848 0.09870 0.10210 0.10558 0.12579 0.13602 0.13803 0.14015 0.15278 0.16092 0.16465 0.16590 0.16862 0.19451 0.21516 0.22021 0.23352 0.24141 0.24892 0.25175 0.25827 0.27431 0.27433 0.29118 0.30625 0.31989 0.32318 0.33090 0.34761 0.35405 0.36509 0.37363 0.37887 0.39433 0.40353 0.40535 0.41597 0.42222 0.44142 0.44198 0.45341 0.47957 0.49059 0.50584 0.51794 0.53345 0.55260 0.57393 0.60067 0.61073 0.61541 0.63245 0.65994 0.67107 0.70510 0.72805 0.74943 0.79052 0.80632 0.83408 0.84633 0.87358 0.89270 0.90471 0.90842 0.92850 0.96877 0.97995 1.02565 1.05053 1.05879 1.07169 1.07338 1.07961 1.09403 1.14544 1.15907 1.19149 1.24139 1.27383 1.36070 1.41251 1.45308 1.69196 1.71511 5.12834 5.15051 5.23838 7.45071 22.27685 22.35817 22.53345 22.53964 22.54427 22.57613 22.65462 22.69836 22.78246 31.45961 41.51852 41.52677 191.70425 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 S O O N C C C C C C C C C H H H H H H H H H H H 0.188704 -0.338293 -0.283134 -0.374167 0.365491 -0.173843 -0.247907 -0.418157 -0.271178 -0.186828 0.297308 -0.864205 -0.607053 0.314335 0.253685 0.243183 0.229856 0.332774 0.272710 0.258408 0.272515 0.271923 0.231907 0.231966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.188704 -0.338293 -0.283134 -0.041393 0.365491 -0.173843 0.066428 -0.164471 -0.027994 0.043028 0.297308 -0.060572 0.128743 0.00000 1.41360782e+00 3.03560784e-01 5.27222394e-03 1.80726178e+02 4.36353971e+00 1.54001558e+02 4.72985131e-02 3.41714707e-03 5.98531391e+01 -8.2498 -5.0195 -0.0025 -0.0023 -0.0018 4.1703 27.0577 41.1479 52.3888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0243 41.1270 52.3863 85.5828 97.3150 150.7854 165.6276 172.1637 223.6976 239.9076 257.4213 317.9206 337.1812 348.5629 418.2360 437.6279 562.0415 590.0852 598.2407 648.3006 672.0679 681.7038 687.2730 696.0245 782.0246 824.8167 881.4176 903.8898 906.7256 965.4619 968.9933 979.6728 992.8538 1073.7244 1086.9138 1093.3941 1126.1662 1145.4421 1169.4008 1182.5780 1207.9820 1293.6871 1350.9129 1380.8961 1415.9284 1430.0834 1452.4177 1453.2760 1460.4942 1468.8922 1483.6831 1512.9865 1588.1808 1591.9419 1685.7766 2982.0113 3010.4460 3060.5299 3114.7577 3129.1466 3135.3103 3135.3673 3154.8026 3176.3479 3209.7506 3578.0364 5.3534 4.1673 3.9963 4.5905 1.0947 2.8966 3.0280 3.8438 1.6203 2.9367 4.2941 6.5869 4.3202 7.0224 6.5969 3.1359 4.4367 1.1502 6.8734 7.4820 7.2719 3.7062 3.9779 6.6099 1.4798 5.7846 1.3748 1.3739 4.8867 1.2478 1.2502 4.5546 1.3995 2.6475 2.7660 1.6262 1.2836 1.7097 1.4559 1.9943 2.5407 1.3117 1.1472 8.0021 2.7962 1.1721 1.5551 1.0511 1.2622 1.4099 1.0437 1.3744 6.5267 6.5502 9.1006 1.0353 1.0290 1.1027 1.0983 1.1062 1.0946 1.0944 1.0941 1.0975 1.0913 1.0773 0.0023 0.0042 0.0065 0.0198 0.0061 0.0388 0.0489 0.0671 0.0478 0.0996 0.1677 0.3923 0.2894 0.5027 0.6799 0.3539 0.8258 0.2360 1.4493 1.8528 1.9352 1.0148 1.1070 1.8867 0.5332 2.3187 0.6293 0.6613 2.3671 0.6853 0.6916 2.5755 0.8128 1.7983 1.9253 1.1455 0.9591 1.3216 1.1730 1.6433 2.1844 1.2935 1.2335 8.9904 3.3029 1.4123 1.9329 1.3080 1.5862 1.7923 1.3537 1.8537 9.6994 9.7805 15.2378 5.4242 5.4943 6.0856 6.2779 6.3814 6.3399 6.3389 6.4156 6.5241 6.6245 8.1259 6.7069 0.0049 6.1089 1.3273 0.2623 0.9932 0.5592 3.0356 0.0555 0.1255 3.1024 0.4602 16.5338 7.6689 2.9318 3.5247 7.1999 126.8787 0.2133 7.3947 0.2520 0.1628 59.8372 6.4180 60.4903 34.8610 0.7368 25.1394 74.2736 3.3097 8.2984 0.8412 7.1609 70.2279 145.0127 8.9191 0.0105 114.8301 195.3013 390.5086 10.9465 39.6597 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