Gaussian 09 GINC-KIMIK2075 CBGUSER 000292324 EM64L-G09RevD.01 10-Apr-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 224.1948999999999 0 1 AuxInfo=1/0/N:14,16,8,13,12,9,11,6,7,15,10,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28SOO1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s6;s1s4s5;s9;s7;s11s12;s8;s2s3s11;s2;s8;s8;s9;s12;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15742.inp" -scrdir="/scratch/" chk=000292324.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 000292324 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 14 14 14 16 16 16 7 10 15 16 15 6 8 10 10 25 7 9 12 14 17 18 11 19 13 15 13 20 21 22 23 24 26 27 28 1.7469 1.8298 1.3793 1.4536 1.21 1.4189 1.4895 1.4191 1.2744 1.0126 1.4207 1.3993 1.3841 1.5241 1.1184 1.1136 1.4041 1.0921 1.4016 1.4887 1.4021 1.0903 1.0929 1.097 1.0969 1.0989 1.0946 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 15 6 6 8 10 4 4 7 1 1 6 4 4 4 14 14 17 6 6 11 1 1 4 9 9 13 7 7 13 11 11 12 8 8 8 22 22 23 2 2 3 2 2 2 26 26 27 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 16 8 10 10 25 7 9 9 6 12 12 14 17 18 17 18 18 11 19 19 4 5 5 13 15 15 13 20 20 12 21 21 22 23 24 23 24 24 3 11 11 26 27 28 27 28 28 93.0368 116.2696 121.9393 114.5279 120.9526 122.1244 114.2457 126.0876 119.6216 110.2402 127.7599 121.9998 112.326 107.8509 107.9211 110.3662 111.1666 106.9966 118.0654 121.8516 120.0828 107.5083 127.3675 125.0811 121.8647 116.9544 121.1808 118.3456 121.2283 120.4261 120.1019 119.69 120.208 110.9428 112.3656 111.4538 107.4559 107.122 107.2402 121.3593 110.4477 128.193 109.5864 102.4476 109.5764 112.1143 110.7 112.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 7 7 16 16 15 15 15 8 8 10 10 6 6 6 10 10 10 6 6 8 8 25 25 4 4 9 9 4 4 7 7 1 1 6 6 4 4 4 17 17 17 18 18 18 6 6 19 19 9 9 15 15 9 9 13 13 7 7 20 20 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 7 7 10 10 15 15 16 16 16 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 6 12 4 5 3 11 26 27 28 7 9 7 9 14 17 18 14 17 18 1 5 1 5 1 4 1 12 1 12 11 19 11 19 13 20 13 20 22 23 24 22 23 24 22 23 24 13 15 13 15 12 21 12 21 2 3 2 3 11 21 11 21 1.1913 -178.7588 -4.6498 177.6592 0.0583 -179.952 -60.8844 179.9236 60.7661 -168.5976 13.87 -6.6695 175.7981 73.3307 -164.8325 -49.561 -87.4564 34.3804 149.6519 7.0885 -175.1539 169.2124 -13.03 1.2185 -176.0903 2.7178 -177.3287 -179.576 0.3775 177.0726 -2.7875 -0.3391 179.8008 179.7584 -0.2158 -0.1865 179.8394 -178.8007 -58.4829 61.9178 60.8064 -178.8759 -58.4751 -57.7553 62.5625 -177.0368 0.1332 179.9786 179.9959 -0.1587 0.0538 -179.9356 -179.7852 0.2255 177.4327 -2.5785 -2.7207 177.2681 -0.0282 179.9611 179.9462 -0.0645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 6925 LenP2D= 22772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.75D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.00508 0.00747 0.00916 0.00983 0.01073 0.01622 0.01661 0.01723 0.01822 0.01890 0.01965 0.02051 0.02065 0.02070 0.02145 0.02191 0.03328 0.04186 0.05323 0.05542 0.05753 0.05879 0.09426 0.10158 0.10632 0.12791 0.14855 0.15957 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16030 0.16393 0.21515 0.22023 0.22477 0.23549 0.24375 0.24665 0.24912 0.24989 0.24997 0.24999 0.25007 0.25967 0.26988 0.28991 0.30008 0.31820 0.32224 0.33587 0.33825 0.33897 0.34026 0.34117 0.34259 0.34276 0.34388 0.34506 0.34577 0.34784 0.38127 0.39029 0.40444 0.41855 0.41959 0.44041 0.45159 0.45285 0.45958 0.48285 0.50375 0.72759 0.94272 RFO step: Lambda=-1.50693263D-06. 1 2 3 0.00221926 0.00000261 0.00000000 0.00002566 0.00002561 0.00002561 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.42606 3.58651 2.64593 2.79766 2.37737 2.65841 2.79998 2.65474 2.44960 1.94677 2.69537 2.65989 2.65481 2.91413 2.08270 2.08870 2.68204 2.06694 2.68279 2.81318 2.66870 2.06735 2.06426 2.08810 2.08667 2.08470 2.08455 2.07684 2.08454 1.56894 2.01161 2.15216 2.04162 2.08876 2.03908 1.98760 2.20747 2.08809 1.94314 2.22016 2.11988 1.96356 1.85690 1.88544 1.92034 1.94227 1.89200 2.07804 2.13627 2.06887 1.88302 2.24587 2.15429 2.10963 2.04382 2.12973 2.07494 2.10588 2.10237 2.09577 2.08185 2.10557 1.91682 1.94988 1.92376 1.88666 1.88886 1.89643 2.13666 1.95959 2.18693 1.92526 1.82905 1.92532 1.94053 1.90260 1.94050 0.00408 -3.13762 -0.01884 3.12553 -0.00028 -3.14109 -1.05104 -3.14117 1.05189 -3.13202 0.01679 -0.02935 3.11946 1.44888 -2.73033 -0.70191 -1.65279 0.45119 2.47960 0.03069 -3.11351 3.13484 -0.00935 0.01593 -3.12249 0.01221 -3.12929 -3.13606 0.00563 3.12696 -0.01830 -0.00704 3.13088 3.14096 -0.00175 -0.00075 3.13973 -3.13955 -1.04624 1.06408 1.07657 -3.11330 -1.00298 -1.02086 1.07245 -3.10041 0.00382 -3.14121 -3.13425 0.00391 0.00104 3.14091 -3.13694 0.00293 3.13902 -0.00175 -0.00605 3.13636 -0.00256 3.14078 3.14014 0.00030 -0.00028 -0.00002 -0.00033 0.00005 -0.00059 0.00006 -0.00013 -0.00025 -0.00042 -0.00017 0.00004 -0.00002 0.00001 -0.00010 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00016 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00009 0.00005 0.00004 0.00017 -0.00008 0.00003 0.00006 0.00002 0.00004 -0.00006 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00005 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00005 0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00083 -0.00052 -0.00038 -0.00017 -0.00053 0.00031 0.00025 -0.00016 -0.00041 -0.00029 0.00010 0.00012 -0.00010 -0.00013 0.00008 0.00010 -0.00014 -0.00001 -0.00011 0.00018 0.00012 -0.00007 -0.00001 -0.00006 -0.00007 -0.00001 -0.00010 -0.00008 -0.00010 0.00027 0.00040 -0.00013 -0.00010 0.00061 0.00106 -0.00014 0.00010 0.00005 -0.00001 0.00002 -0.00001 0.00029 -0.00005 -0.00004 -0.00011 0.00006 -0.00017 -0.00014 -0.00001 0.00015 -0.00002 -0.00030 0.00032 0.00014 -0.00001 -0.00014 -0.00005 0.00003 0.00002 0.00000 -0.00004 0.00004 0.00035 0.00007 0.00023 -0.00008 -0.00019 -0.00040 0.00054 -0.00035 0.00013 -0.00009 -0.00048 -0.00011 0.00019 0.00028 0.00018 -0.00021 0.00023 -0.00008 -0.00032 0.00044 -0.00014 -0.00003 0.00007 0.00019 -0.00095 -0.00118 -0.00057 -0.00079 0.00041 0.00040 0.00017 0.00002 0.00002 -0.00022 0.00038 0.00060 0.00071 0.00093 0.00108 0.00080 0.00046 0.00005 0.00067 0.00026 -0.00009 0.00013 -0.00032 -0.00011 -0.00054 -0.00061 -0.00006 -0.00012 -0.00011 0.00006 -0.00024 -0.00015 0.00002 -0.00028 0.00009 0.00026 -0.00004 0.00020 0.00021 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00056 -0.00003 0.00057 -0.00002 -0.00006 -0.00007 0.00000 -0.00001 -0.00045 0.00023 -0.00050 0.00029 -0.00034 -0.00011 -0.00075 -0.00058 -0.00038 -0.00024 0.00005 -0.00018 0.00013 -0.00034 0.00006 -0.00008 0.00005 -0.00001 0.00002 0.00049 0.00000 0.00006 -0.00004 0.00002 0.00016 0.00009 0.00005 0.00004 0.00005 -0.00003 -0.00013 -0.00019 0.00036 -0.00017 0.00046 -0.00031 0.00004 0.00028 0.00015 0.00016 -0.00030 -0.00014 -0.00004 -0.00047 0.00028 0.00013 0.00024 -0.00006 -0.00008 0.00014 -0.00019 0.00023 -0.00004 -0.00005 -0.00022 0.00027 0.00011 -0.00002 -0.00009 0.00002 -0.00001 -0.00001 -0.00031 0.00022 0.00004 0.00004 0.00006 -0.00005 -0.00021 0.00031 -0.00010 -0.00005 0.00056 -0.00006 -0.00019 -0.00006 -0.00019 0.00054 0.00044 -0.00091 -0.00020 -0.00003 -0.00007 0.00025 0.00017 0.00010 -0.00081 -0.00115 -0.00077 -0.00110 -0.00155 -0.00132 -0.00129 -0.00161 -0.00138 -0.00135 0.00113 0.00046 0.00117 0.00050 0.00088 0.00170 -0.00003 0.00006 0.00027 0.00037 0.00028 -0.00014 -0.00006 -0.00049 -0.00022 -0.00034 -0.00033 -0.00045 0.00024 0.00022 0.00033 0.00020 0.00018 0.00029 -0.00037 -0.00039 -0.00028 -0.00026 -0.00035 0.00015 0.00006 0.00029 0.00020 0.00038 0.00029 0.00034 0.00029 0.00025 0.00020 0.00001 0.00010 0.00012 0.00022 -0.00130 -0.00030 -0.00088 0.00012 -0.00087 0.00022 -0.00050 -0.00072 -0.00079 -0.00052 0.00016 -0.00006 0.00003 -0.00047 0.00014 0.00002 -0.00009 -0.00002 -0.00010 0.00067 0.00012 -0.00001 -0.00005 -0.00004 0.00009 0.00008 -0.00005 -0.00004 -0.00004 0.00023 0.00027 -0.00047 0.00019 0.00029 0.00152 -0.00042 0.00011 0.00032 0.00013 0.00017 -0.00030 0.00015 -0.00009 -0.00050 0.00017 0.00019 0.00007 -0.00019 -0.00010 0.00029 -0.00018 -0.00008 0.00026 0.00010 -0.00023 0.00013 0.00006 0.00001 -0.00007 0.00002 -0.00005 0.00003 0.00004 0.00029 0.00027 -0.00004 -0.00012 -0.00045 0.00022 -0.00015 -0.00008 -0.00013 0.00008 -0.00017 0.00000 0.00021 -0.00001 0.00033 0.00068 -0.00100 -0.00051 0.00041 -0.00021 0.00022 0.00024 0.00029 -0.00176 -0.00232 -0.00133 -0.00189 -0.00115 -0.00092 -0.00113 -0.00159 -0.00136 -0.00156 0.00150 0.00105 0.00190 0.00144 0.00195 0.00250 0.00043 0.00011 0.00095 0.00062 0.00019 -0.00001 -0.00039 -0.00060 -0.00077 -0.00095 -0.00039 -0.00057 0.00013 0.00029 0.00009 0.00004 0.00020 0.00000 -0.00028 -0.00013 -0.00032 -0.00006 -0.00013 0.00015 0.00007 0.00029 0.00019 0.00037 0.00027 0.00090 0.00026 0.00082 0.00018 -0.00006 0.00004 0.00012 0.00021 3.42475 3.58621 2.64505 2.79778 2.37650 2.65863 2.79948 2.65402 2.44881 1.94625 2.69553 2.65983 2.65484 2.91367 2.08284 2.08872 2.68195 2.06692 2.68269 2.81385 2.66882 2.06734 2.06421 2.08806 2.08676 2.08478 2.08450 2.07680 2.08450 1.56917 2.01189 2.15169 2.04181 2.08905 2.04060 1.98718 2.20758 2.08841 1.94328 2.22033 2.11958 1.96371 1.85680 1.88493 1.92051 1.94246 1.89208 2.07785 2.13617 2.06916 1.88283 2.24579 2.15456 2.10972 2.04359 2.12986 2.07500 2.10588 2.10230 2.09579 2.08180 2.10560 1.91686 1.95016 1.92403 1.88662 1.88874 1.89598 2.13689 1.95945 2.18685 1.92513 1.82913 1.92515 1.94053 1.90282 1.94049 0.00441 -3.13695 -0.01984 3.12502 0.00013 -3.14130 -1.05082 -3.14093 1.05218 -3.13378 0.01447 -0.03067 3.11757 1.44773 -2.73125 -0.70304 -1.65438 0.44983 2.47804 0.03219 -3.11246 3.13674 -0.00790 0.01788 -3.11999 0.01264 -3.12918 -3.13511 0.00625 3.12716 -0.01831 -0.00743 3.13029 3.14019 -0.00269 -0.00114 3.13916 -3.13942 -1.04595 1.06417 1.07661 -3.11311 -1.00298 -1.02114 1.07233 -3.10073 0.00376 -3.14134 -3.13410 0.00397 0.00133 3.14110 -3.13657 0.00320 3.13993 -0.00149 -0.00522 3.13654 -0.00262 3.14081 3.14026 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000083 0.007841 0.002219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.430942e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 14 14 14 16 16 16 7 10 15 16 15 6 8 10 10 25 7 9 12 14 17 18 11 19 13 15 13 20 21 22 23 24 26 27 28 1.813 1.8979 1.4002 1.4805 1.2581 1.4068 1.4817 1.4048 1.2963 1.0302 1.4263 1.4076 1.4049 1.5421 1.1021 1.1053 1.4193 1.0938 1.4197 1.4887 1.4122 1.094 1.0924 1.105 1.1042 1.1032 1.1031 1.099 1.1031 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 15 6 6 8 10 4 4 7 1 1 6 4 4 4 14 14 17 6 6 11 1 1 4 9 9 13 7 7 13 11 11 12 8 8 8 22 22 23 2 2 3 2 2 2 26 26 27 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 10 16 8 10 10 25 7 9 9 6 12 12 14 17 18 17 18 18 11 19 19 4 5 5 13 15 15 13 20 20 12 21 21 22 23 24 23 24 24 3 11 11 26 27 28 27 28 28 89.8937 115.257 123.3098 116.976 119.677 116.8308 113.8812 126.4786 119.6389 111.334 127.2058 121.4603 112.5038 106.3924 108.0275 110.0272 111.2838 108.4037 119.0629 122.399 118.5378 107.8888 128.6791 123.4319 120.8726 117.1025 122.0246 118.8853 120.6578 120.4569 120.0788 119.281 120.6401 109.8257 111.7197 110.2235 108.0978 108.2237 108.6574 122.4216 112.2764 125.302 110.3092 104.7969 110.313 111.1842 109.0111 111.1824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 7 7 16 16 15 15 15 8 8 10 10 6 6 6 10 10 10 6 6 8 8 25 25 4 4 9 9 4 4 7 7 1 1 6 6 4 4 4 17 17 17 18 18 18 6 6 19 19 9 9 15 15 9 9 13 13 7 7 20 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 7 7 10 10 15 15 16 16 16 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 6 12 4 5 3 11 26 27 28 7 9 7 9 14 17 18 14 17 18 1 5 1 5 1 4 1 12 1 12 11 19 11 19 13 20 13 20 22 23 24 22 23 24 22 23 24 13 15 13 15 12 21 12 21 2 3 2 3 11 21 11 0.2335 -179.7724 -1.0794 179.0799 -0.0162 -179.9709 -60.2201 -179.9757 60.269 -179.4514 0.9618 -1.6814 178.7319 83.0149 -156.4362 -40.2165 -94.6977 25.8511 142.0709 1.7583 -178.3907 179.6134 -0.5356 0.9127 -178.9057 0.6994 -179.2951 -179.6829 0.3226 179.1617 -1.0483 -0.4036 179.3864 179.9638 -0.1 -0.0427 179.8935 -179.8831 -59.9451 60.9674 61.6827 -178.3792 -57.4667 -58.491 61.447 -177.6405 0.2189 -179.978 -179.5792 0.2238 0.0597 179.9609 -179.7335 0.1677 179.8528 -0.1003 -0.3465 179.7003 -0.1469 179.9533 179.9167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:14,16,8,13,12,9,11,6,7,15,10,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28SOO1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s6;s1s4s5;s9;s7;s11s12;s8;s2s3s11;s2;s8;s8;s9;s12;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.662133 0.000000 6.740635 2.259159 0.000000 2.631381 6.094957 5.300556 0.000000 2.793325 8.355898 7.684767 2.390980 0.000000 2.605219 4.759874 4.285258 1.418948 3.598320 0.000000 1.746904 4.921014 5.077599 2.384819 3.855770 1.420674 0.000000 4.066927 6.647942 5.356470 1.489516 2.938748 2.543284 3.777796 0.000000 3.941329 3.642156 2.889444 2.512108 4.868618 1.399341 2.437559 3.047806 0.000000 1.829754 7.121722 6.596004 1.419094 1.274414 2.387277 2.595832 2.531170 3.725526 0.000000 4.494962 2.356600 2.430657 3.751400 6.000649 2.403845 2.762150 4.444940 1.404103 4.773710 0.000000 2.815749 4.100284 4.853329 3.684504 5.221008 2.453142 1.384065 4.981047 2.846096 3.972048 2.429272 0.000000 4.070550 2.698513 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74105 1.22733 0.97813 1.00627 1.08566 0.84589 1.79172 1.79692 1.80846 0.21130 0.21037 0.20905 0.62200 0.68951 0.83107 0.28602 0.52449 0.87458 1.13233 0.85934 0.94673 0.88126 0.97860 1.20378 1.26210 0.14739 0.39868 0.47589 1.13243 0.85924 0.97108 0.83854 1.30331 1.08364 1.02826 0.43181 0.20727 0.37070 1.15919 0.83101 0.81909 0.74362 0.94642 0.96068 1.17024 0.04054 0.12807 0.41752 1.15954 0.83069 0.86704 0.72064 0.93231 1.10863 0.95623 0.07672 0.26955 0.35706 1.17432 0.81394 0.76480 0.24675 0.86685 0.90456 0.82904 -0.15575 -0.28452 0.17115 1.17426 0.81389 0.74160 0.68346 0.89377 0.91452 0.84012 0.00775 0.09418 0.27500 1.17433 0.81429 0.73470 0.64328 0.97653 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-0.5650 -143.5485 -18.9693 3.7109 2.3945 21.9149 -8.7130 -23.7492 -16.1466 -3.1162 -0.7037 -4016.6615 -1352.3044 -204.4119 65.9086 -22.8035 -183.7462 -8.5179 -12.1563 7.7368 -1045.5632 -828.4059 -275.1100 14.1851 11.9181 -27.5387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:14,16,8,13,12,9,11,6,7,15,10,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28SOO1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s6;s1s4s5;s9;s7;s11s12;s8;s2s3s11;s2;s8;s8;s9;s12;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823289 0.000000 6.827353 2.330660 0.000000 2.685802 6.156369 5.267938 0.000000 2.890913 8.448943 7.643327 2.379168 0.000000 2.683820 4.835815 4.278499 1.406769 3.613211 0.000000 1.812991 5.017229 5.101846 2.374460 3.910872 1.426330 0.000000 4.120136 6.707248 5.314567 1.481684 2.860015 2.542387 3.780514 0.000000 4.027400 3.695496 2.872048 2.512893 4.875915 1.407553 2.449755 3.059198 0.000000 1.897899 7.214646 6.580370 1.404827 1.296271 2.396973 2.622250 2.496013 3.739102 0.000000 4.603851 2.399349 2.442004 3.772174 6.049608 2.436470 2.802373 4.474115 1.419273 4.819938 0.000000 2.888049 4.186016 4.893496 3.690687 5.303158 2.469747 1.404864 5.000084 2.855737 4.021355 2.453461 0.000000 4.161571 2.773803 3.713009 4.230872 6.229559 2.831525 2.425847 5.275751 2.469336 4.935949 1.419671 1.412214 0.000000 4.927122 7.014949 5.481057 2.514458 3.608203 3.330980 4.542084 1.542093 3.607292 3.385717 4.943154 5.665110 5.827671 0.000000 6.087825 1.400166 1.258051 4.993227 7.346785 3.777032 4.290459 5.390389 2.481051 6.170941 1.488670 3.831346 2.544215 5.691242 0.000000 8.278939 1.480457 2.720481 7.421077 9.762548 6.166122 6.467720 7.792107 4.911788 8.562221 3.757579 5.666281 4.254086 7.996325 2.433338 0.000000 4.373394 7.719142 6.334392 2.081286 2.419074 3.370380 4.429558 1.102116 4.061531 2.544872 5.459197 5.740118 6.166443 2.181009 6.414574 8.814987 0.000000 4.728034 6.223760 4.648015 2.104924 3.797008 2.709327 4.064913 1.105292 2.785132 3.311340 4.159675 5.112647 5.145601 2.199345 4.870002 7.201309 1.790392 0.000000 4.878674 4.022791 2.517667 2.837637 5.181053 2.197130 3.458888 2.815689 1.093779 4.215354 2.166551 3.948884 3.446767 3.200084 2.645237 4.996550 3.853313 2.285567 0.000000 3.100047 4.833860 5.857471 4.551085 5.835663 3.461841 2.176659 5.939892 3.949721 4.614125 3.447999 1.093996 2.181151 6.609863 4.721636 6.288198 6.597751 6.122091 5.042862 0.000000 5.063859 2.408912 4.017477 5.323083 7.288200 3.923665 3.423182 6.349154 3.450704 5.992233 2.173863 2.181742 1.092360 6.855104 2.760741 3.808906 7.250147 6.168620 4.332757 2.523465 0.000000 5.963104 7.651325 5.870230 3.459794 4.347063 4.296317 5.576630 2.180564 4.394465 4.317526 5.725849 6.678291 6.737867 1.104975 6.285723 8.497642 2.528906 2.528956 3.765785 7.653245 7.743226 0.000000 5.072280 6.203226 4.694307 2.803396 4.350396 3.147036 4.356178 2.204006 3.104103 3.851216 4.293774 5.276916 5.246668 1.104216 4.913857 7.133143 3.109409 2.575781 2.665450 6.254568 6.206312 1.788381 0.000000 4.760126 7.718337 6.375514 2.787978 3.215073 3.743100 4.716516 2.184307 4.296531 3.221441 5.576960 5.908249 6.270882 1.103176 6.460344 8.773183 2.506975 3.109132 4.093075 6.744277 7.303466 1.788962 1.793232 0.000000 3.000584 9.185058 8.541651 3.286655 1.030187 4.382637 4.398118 3.889432 5.719569 1.986729 6.796619 5.728407 6.804024 4.574621 8.157583 10.545310 3.403496 4.810173 6.121214 6.091856 7.821244 5.305223 5.292455 4.056255 0.000000 8.636117 2.131250 2.701967 7.598486 9.946689 6.414142 6.836807 7.846938 5.112746 8.788749 4.104295 6.141874 4.755444 7.840548 2.725394 1.103099 8.907326 7.292634 5.057757 6.821752 4.419882 8.275911 6.897951 8.606324 10.765224 0.000000 8.788815 2.056859 3.787891 8.210120 10.505296 6.892206 7.002545 8.703515 5.733266 9.266971 4.455877 6.027436 4.645646 8.936910 3.314592 1.099019 9.720425 8.155751 5.947685 6.483932 3.961681 9.494885 8.066615 9.661883 11.232399 1.816827 0.000000 8.638567 2.131292 2.702472 7.592990 9.951090 6.413019 6.838454 7.841264 5.111761 8.790194 4.104271 6.145062 4.757757 8.153046 2.725804 1.103093 8.813480 7.120380 5.057572 6.826239 4.423444 8.561502 7.368422 9.019874 10.770010 1.796218 1.816803 0.000000 0.9356682 0.2646982 0.2106794 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= 186 187 187 187 187 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7750 NPrTT= 39152 LenC2= 6907 LenP2D= 22627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.30D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1083.05170698331 -1082.72126657620 0.330440407111 -1083.27519934302 -0.553932766819 -1083.35516886377 -0.079969520752 -1083.42205487756 -0.066886013790 -1083.42640614090 -0.004351263337 -1083.42691269474 -0.000506553841 -1083.42698170217 -0.000069007432 -1083.42699877786 -0.000017075684 -1083.42700090721 -0.000002129353 -1083.42697420699 0.000026700219 -1083.42697417796 0.000000029028 -1083.42697441508 -0.000000237116 -1083.42697460712 -0.000000192039 -1083.42697463879 -0.000000031677 -1083.42697463980 -0.000000001009 -1083.42697463989 -0.000000000084 -1083.42697463988 0.000000000011 -1083.42697463986 0.000000000011 -1083.42697464 19 1.079805752341e+03 -4.892478384143e+03 1.555301848402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79026693e-01 3.51420686e-01 -2.38543606e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021051158 0.034050547 -0.004868194 0.000220190 0.019163276 -0.002639702 -0.001899169 -0.070575124 0.010037396 -0.000665031 0.001060374 -0.010807155 0.011415300 -0.025125562 0.004289593 0.004506454 -0.009610876 0.006354875 -0.001650625 -0.015228648 0.002924606 0.005565889 0.002082594 0.015426269 0.007153545 -0.005005382 0.000996629 -0.012985983 -0.007198372 0.006677565 -0.010629626 -0.012016620 0.001144126 -0.008396716 0.008905748 -0.002335509 -0.006675732 0.011870908 -0.002128361 0.001321815 -0.001636443 -0.008276124 0.011871545 0.057415488 -0.007937785 -0.003004302 0.005201001 -0.000800553 -0.007931463 0.005193072 -0.004278111 0.003115235 0.002745550 -0.002789389 -0.001974228 -0.000759953 0.000091604 0.000575894 0.002383144 -0.000477220 0.000329347 -0.001344621 0.000280182 0.000474136 -0.005216459 0.002081016 -0.005208880 0.001037930 -0.000837692 0.003399424 0.002375788 -0.000254413 0.005234113 0.010370562 -0.002740444 -0.004063108 -0.004775805 -0.002605813 -0.006966156 -0.001467160 -0.000018919 -0.004183026 -0.003894960 0.003491523 0.070575124 0.012779248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.43747614386 -1083.43985101976 -0.002374875895 -1083.43972167983 0.000129339929 -1083.43988278678 -0.000161106948 -1083.43988727557 -0.000004488793 -1083.43992966773 -0.000042392158 -1083.43992849523 0.000001172503 -1083.43993017495 -0.000001679726 -1083.43993014185 0.000000033101 -1083.43993022577 -0.000000083920 -1083.43993023115 -0.000000005375 -1083.43993023125 -0.000000000104 -1083.43993023130 -0.000000000053 -1083.43993023131 -0.000000000005 -1083.43993023 14 1.079099650563e+03 -4.862784876324e+03 1.540881701013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119664 -18.809304 -18.759857 -14.061505 -13.989157 -10.030271 -10.011853 -9.971319 -9.958227 -9.952510 -9.944448 -9.934130 -9.927815 -9.924660 -9.920179 -9.893644 -7.721069 -5.743356 -5.739389 -5.731136 -1.008256 -0.929680 -0.926206 -0.828599 -0.797582 -0.754126 -0.705935 -0.693402 -0.679314 -0.651428 -0.595009 -0.583355 -0.571210 -0.543443 -0.503012 -0.478826 -0.465649 -0.451770 -0.431822 -0.425460 -0.424177 -0.416080 -0.410241 -0.395921 -0.391990 -0.383415 -0.368108 -0.361983 -0.350406 -0.344639 -0.331209 -0.325712 -0.322002 -0.311797 -0.305229 -0.276685 -0.265968 -0.258618 -0.232676 -0.229895 -0.222056 -0.189341 -0.088251 -0.051367 -0.036465 -0.016689 0.006759 0.021520 0.042171 0.078710 0.087651 0.091503 0.093884 0.108539 0.111701 0.115246 0.132482 0.144291 0.152965 0.159464 0.164364 0.171085 0.173610 0.182567 0.189968 0.194942 0.201835 0.219150 0.223452 0.227017 0.237261 0.239795 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15.953402 15.958505 15.958720 15.953714 15.954966 15.953271 15.954695 15.957051 18.392310 17.453965 17.459130 17.472067 2.483853 2.806496 1.853953 1.928814 1.679331 1.767592 1.613604 1.750212 1.782059 1.779623 1.500012 1.700358 1.775310 1.440020 1.835495 1.413466 1.497481 1.516472 1.457346 1.301724 1.607909 1.219074 1.365215 2.075592 1.216548 1.440271 1.255208 1.600575 1.348360 1.302781 1.391295 1.256847 1.684826 1.305554 2.110392 1.440123 1.418664 2.276308 2.110798 2.206280 1.600701 1.721881 1.859778 1.581880 2.030292 1.932948 2.037253 2.496968 2.083832 1.311231 1.555914 1.240712 1.526707 1.430574 1.487641 1.364910 1.285255 1.466218 1.820647 1.315631 1.327244 1.100470 1.256948 1.814496 1.529565 1.249644 1.700660 1.752922 1.200815 1.467320 1.394826 1.251782 1.323104 1.388778 1.782716 1.629574 1.429286 2.170420 1.497668 1.400009 1.570802 1.608303 1.567800 1.884813 1.548909 1.650551 2.154692 1.935604 1.627466 1.850780 2.268557 2.301112 2.241435 2.451053 1.629795 2.647900 2.136025 2.249475 1.670824 2.143633 1.891318 1.793118 1.930866 2.604049 2.819059 2.299274 2.152817 2.421428 2.841793 2.959010 2.404183 2.147673 2.178200 2.302705 2.808914 2.711352 2.668464 2.457043 2.334159 2.563874 2.703364 2.772355 2.871119 2.840412 2.914718 2.794153 2.936947 2.993632 2.823985 2.965588 2.933565 2.889438 2.876788 2.549369 2.839523 2.644839 2.542966 2.898325 2.645550 2.858708 2.772227 2.895907 2.831823 2.850122 3.056000 2.998290 2.876044 3.598679 3.071434 3.998558 5.048984 5.402231 13.839391 13.886224 13.871023 29.826785 57.409899 57.400135 57.406982 57.390890 57.408064 57.408230 57.402589 57.381768 57.394107 57.398936 57.384539 80.069195 80.071092 105.848710 105.840252 495.359472 1.079099650563D+03 PT1273.400S 2018-04-10T04:23:38.000+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 25 26 27 28 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.260174 -0.286107 -0.226269 -0.216397 -0.278404 0.668869 -0.438553 -0.360939 -0.498878 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74109 1.22727 0.97894 1.00602 1.08930 0.86284 1.79065 1.79513 1.80891 0.21176 0.21107 0.20933 0.60354 0.66009 0.83183 0.32882 0.53005 0.90153 1.13240 0.85929 0.95041 0.89527 0.96785 1.18643 1.26118 0.15981 0.39915 0.47619 1.13253 0.85916 0.97452 0.86039 1.30531 1.04649 1.02376 0.45270 0.22015 0.38520 1.15914 0.83106 0.81850 0.72286 0.95480 0.97013 1.17153 0.03760 0.12518 0.41600 1.15967 0.83054 0.87579 0.75771 0.91759 1.08494 0.95245 0.08973 0.27447 0.36683 1.17433 0.81397 0.76506 0.24669 0.86744 0.90175 0.82885 -0.16956 -0.29938 0.18419 1.17436 0.81392 0.73793 0.71672 0.86741 0.90353 0.82678 0.03585 0.07442 0.27381 1.17431 0.81427 0.73592 0.64277 0.98615 0.73313 0.91677 0.18490 0.05716 0.11731 1.17430 0.81396 0.74501 0.57781 0.89823 0.95445 0.78328 0.08876 0.20768 0.24049 1.17458 0.81415 0.77464 0.42103 0.88797 0.80987 0.80462 0.01921 0.24025 0.23570 1.17433 0.81390 0.75231 0.46424 0.89010 0.91754 0.80733 -0.11131 -0.21507 0.23152 1.17435 0.81410 0.75003 0.53453 0.90005 0.94487 0.77918 -0.03681 0.16416 0.22908 1.17437 0.81404 0.75153 0.57184 0.94342 0.91179 0.75669 0.13744 0.07804 0.22807 1.17424 0.81439 0.72628 0.68302 0.93385 0.90651 0.87182 0.23193 0.18975 0.13683 1.17461 0.81381 0.80207 0.25634 0.86460 0.84974 0.73473 0.06373 0.09677 0.17834 1.17437 0.81432 0.75171 0.67092 0.71735 0.93166 0.97926 0.08891 0.16793 0.20458 0.50801 0.22453 0.51457 0.26450 0.50832 0.20734 0.51335 0.24002 0.51105 0.21328 0.50859 0.26924 0.51067 0.25772 0.50841 0.24625 0.49771 0.24432 0.50970 0.24770 0.51315 0.25463 0.50970 0.24759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.211841 -0.287978 -0.260213 -0.206798 -0.309724 0.686669 -0.424728 -0.362703 -0.483965 -0.182008 0.275115 -0.253539 -0.367226 -0.668620 0.165255 -0.501002 0.267457 0.220928 0.284337 0.246630 0.275662 0.222164 0.231606 0.245337 0.257971 0.242599 0.232220 0.242713 0.00000 -4.36579561e-01 3.85218426e-01 -1.17964540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1097 0.9791 -0.2998 1.5100 -89.1386 -98.1273 -103.6378 -3.1293 0.3495 -0.4772 7.8293 -1.1594 -6.6699 -3.1293 0.3495 -0.4772 -160.2298 -22.5102 7.8219 -0.6695 16.6522 -4.1248 -24.1537 -18.9195 -0.8848 -1.3869 -4036.9518 -1420.5891 -191.0833 89.0462 -4.0061 -181.8379 -17.8380 -1.0972 -3.4752 -1084.1509 -847.6904 -290.3131 8.9609 12.5759 -27.5043 0 -1083.4399302 7.43E-9 1.542E-4 5.8208919,-0.8619891,-4.9589028,-2.3265777,0.2598749,-0.3547725 C01 [X(C11H12N2O2S1)] -0.4365796 0.3852184 -0.1179645 @ -0.000263460 -0.000138604 -0.000012405 0.000315016 -0.000198032 0.000008513 0.000081116 0.000582506 -0.000097535 0.000319985 0.000114677 0.000046361 -0.000299634 0.000391870 -0.000153349 -0.000198386 -0.000083388 0.000027117 0.000372796 0.000171878 0.000006854 -0.000063256 0.000023596 -0.000116158 -0.000040214 -0.000045853 -0.000027123 0.000187207 -0.000376455 0.000047674 0.000172071 0.000150815 -0.000031382 0.000012349 -0.000008950 -0.000017171 -0.000041656 -0.000028519 -0.000003833 0.000000056 0.000046389 0.000172375 -0.000471240 -0.000480617 0.000123624 -0.000082025 -0.000023976 -0.000004309 0.000029203 0.000007072 0.000010836 -0.000012421 0.000036196 0.000009533 0.000020296 0.000002674 -0.000006605 -0.000002857 0.000000584 0.000017741 0.000008648 -0.000009728 0.000003186 0.000000574 0.000007619 -0.000006950 -0.000005158 0.000001203 -0.000043549 -0.000005329 -0.000003963 -0.000039838 -0.000060794 -0.000172996 0.000083889 0.000009680 0.000020864 0.000000347 0.000004454 -0.000008497 0.000000599 0.000012978 0.000021634 0.000001559 224.1948999999999 AuxInfo=1/0/N:14,16,8,13,12,9,11,6,7,15,10,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28SOO1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s6;s1s4s5;s9;s7;s11s12;s8;s2s3s11;s2;s8;s8;s9;s12;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000292324 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:14,16,8,13,12,9,11,6,7,15,10,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28SOO1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s6;s1s4s5;s9;s7;s11s12;s8;s2s3s11;s2;s8;s8;s9;s12;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16215.inp" -scrdir="/scratch/" chk=000292324-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 000292324 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000569 0.000159 0.040877 0.008984 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.231628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.3635694533 192 444 192 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:14,16,8,13,12,9,11,6,7,15,10,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28SOO1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s6;s1s4s5;s9;s7;s11s12;s8;s2s3s11;s2;s8;s8;s9;s12;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823290 0.000000 6.827353 2.330661 0.000000 2.685802 6.156369 5.267938 0.000000 2.890912 8.448943 7.643328 2.379168 0.000000 2.683820 4.835815 4.278499 1.406769 3.613211 0.000000 1.812992 5.017229 5.101846 2.374460 3.910872 1.426330 0.000000 4.120136 6.707249 5.314568 1.481684 2.860014 2.542387 3.780514 0.000000 4.027400 3.695496 2.872049 2.512893 4.875915 1.407552 2.449756 3.059198 0.000000 1.897898 7.214646 6.580370 1.404827 1.296271 2.396973 2.622250 2.496013 3.739103 0.000000 4.603852 2.399349 2.442005 3.772173 6.049608 2.436470 2.802373 4.474115 1.419273 4.819937 0.000000 2.888050 4.186016 4.893496 3.690687 5.303158 2.469748 1.404864 5.000084 2.855737 4.021355 2.453461 0.000000 4.161572 2.773803 3.713010 4.230871 6.229558 2.831525 2.425846 5.275750 2.469336 4.935948 1.419671 1.412214 0.000000 4.927122 7.014949 5.481057 2.514458 3.608203 3.330980 4.542085 1.542093 3.607291 3.385717 4.943154 5.665111 5.827671 0.000000 6.087825 1.400166 1.258051 4.993227 7.346785 3.777032 4.290459 5.390390 2.481051 6.170942 1.488670 3.831346 2.544215 5.691242 0.000000 8.278940 1.480457 2.720481 7.421077 9.762548 6.166122 6.467721 7.792108 4.911788 8.562221 3.757580 5.666281 4.254087 7.996325 2.433338 0.000000 4.373394 7.719143 6.334392 2.081287 2.419073 3.370380 4.429559 1.102116 4.061531 2.544873 5.459197 5.740119 6.166444 2.181008 6.414575 8.814988 0.000000 4.728033 6.223760 4.648015 2.104923 3.797007 2.709326 4.064913 1.105292 2.785132 3.311340 4.159676 5.112647 5.145601 2.199345 4.870002 7.201310 1.790392 0.000000 4.878674 4.022792 2.517668 2.837636 5.181052 2.197128 3.458887 2.815689 1.093779 4.215353 2.166551 3.948883 3.446766 3.200084 2.645238 4.996551 3.853313 2.285567 0.000000 3.100048 4.833860 5.857472 4.551085 5.835663 3.461841 2.176659 5.939892 3.949721 4.614125 3.447999 1.093996 2.181151 6.609864 4.721636 6.288199 6.597752 6.122091 5.042862 0.000000 5.063860 2.408912 4.017477 5.323083 7.288201 3.923666 3.423182 6.349154 3.450704 5.992233 2.173864 2.181742 1.092361 6.855104 2.760741 3.808906 7.250148 6.168620 4.332757 2.523465 0.000000 5.963104 7.651325 5.870230 3.459795 4.347064 4.296317 5.576631 2.180565 4.394465 4.317526 5.725849 6.678291 6.737866 1.104975 6.285723 8.497642 2.528906 2.528957 3.765785 7.653245 7.743227 0.000000 5.072280 6.203226 4.694307 2.803396 4.350396 3.147036 4.356178 2.204006 3.104103 3.851216 4.293774 5.276917 5.246668 1.104216 4.913857 7.133144 3.109409 2.575781 2.665450 6.254568 6.206312 1.788381 0.000000 4.760126 7.718337 6.375514 2.787979 3.215074 3.743100 4.716517 2.184308 4.296531 3.221441 5.576960 5.908250 6.270882 1.103176 6.460345 8.773184 2.506975 3.109133 4.093075 6.744278 7.303466 1.788963 1.793232 0.000000 3.000584 9.185058 8.541651 3.286656 1.030188 4.382637 4.398118 3.889431 5.719569 1.986730 6.796620 5.728408 6.804023 4.574621 8.157583 10.545310 3.403496 4.810172 6.121213 6.091857 7.821244 5.305223 5.292455 4.056255 0.000000 8.636118 2.131250 2.701967 7.598486 9.946689 6.414142 6.836807 7.846939 5.112746 8.788750 4.104296 6.141874 4.755445 7.840548 2.725395 1.103099 8.907327 7.292635 5.057757 6.821752 4.419882 8.275911 6.897951 8.606325 10.765224 0.000000 8.788815 2.056858 3.787891 8.210119 10.505295 6.892205 7.002545 8.703515 5.733265 9.266970 4.455877 6.027436 4.645646 8.936909 3.314592 1.099018 9.720426 8.155751 5.947685 6.483931 3.961681 9.494885 8.066614 9.661883 11.232399 1.816827 0.000000 8.638567 2.131292 2.702471 7.592989 9.951090 6.413018 6.838454 7.841265 5.111761 8.790194 4.104271 6.145062 4.757757 8.153046 2.725804 1.103093 8.813480 7.120380 5.057572 6.826240 4.423444 8.561502 7.368422 9.019874 10.770010 1.796218 1.816803 0.000000 C11H12N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:14,16,8,13,12,9,11,6,7,15,10,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:28SOO1NN2C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s6;s1s4s5;s9;s7;s11s12;s8;s2s3s11;s2;s8;s8;s9;s12;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9356683 0.2646981 0.2106794 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= 7750 NPrTT= 39152 LenC2= 6907 LenP2D= 22627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.30D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1083.06964609020 -1082.21345611362 0.856189976574 -1082.89469770500 -0.681241591375 -1083.33119852443 -0.436500819430 -1083.38081398266 -0.049615458233 -1083.42947658249 -0.048662599832 -1083.43797384262 -0.008497260130 -1083.43974557498 -0.001771732354 -1083.43987151985 -0.000125944870 -1083.43989060352 -0.000019083677 -1083.43993159741 -0.000040993885 -1083.43993012745 0.000001469955 -1083.43993225417 -0.000002126716 -1083.43993224068 0.000000013488 -1083.43993234935 -0.000000108668 -1083.43993235912 -0.000000009769 -1083.43993235934 -0.000000000219 -1083.43993235937 -0.000000000037 -1083.43993235936 0.000000000016 -1083.43993236 19 1.079099617646e+03 -4.862784729907e+03 1.540881610448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 6.77D+02 1.43D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 1.95D+02 3.04D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 1.19D+00 1.29D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 7.76D-04 3.50D-03. 66 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.48D-07 3.04D-05. 14 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.21D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 1.78D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.762 1.541 165.700 -3.206 -7.550 76.312 499.506 5.687 367.354 -9.080 -31.618 118.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429S 2018-04-10T04:29:44.000+02:00 -88.11966 -18.80930 -18.75986 -14.06151 -13.98916 -10.03027 -10.01185 -9.97132 -9.95823 -9.95251 -9.94445 -9.93413 -9.92782 -9.92466 -9.92018 -9.89365 -7.72107 -5.74335 -5.73939 -5.73114 -1.00826 -0.92968 -0.92621 -0.82860 -0.79759 -0.75413 -0.70594 -0.69340 -0.67931 -0.65143 -0.59501 -0.58336 -0.57121 -0.54345 -0.50301 -0.47883 -0.46565 -0.45177 -0.43182 -0.42546 -0.42418 -0.41608 -0.41024 -0.39592 -0.39199 -0.38342 -0.36811 -0.36198 -0.35041 -0.34464 -0.33121 -0.32571 -0.32200 -0.31180 -0.30523 -0.27669 -0.26597 -0.25862 -0.23268 -0.22990 -0.22206 -0.18934 -0.08825 -0.05137 -0.03647 -0.01669 0.00676 0.02151 0.04217 0.07871 0.08765 0.09151 0.09389 0.10854 0.11170 0.11524 0.13248 0.14429 0.15296 0.15946 0.16436 0.17109 0.17361 0.18257 0.18997 0.19493 0.20183 0.21915 0.22345 0.22701 0.23726 0.23979 0.24541 0.26113 0.26762 0.27540 0.27950 0.28619 0.29541 0.30390 0.30897 0.31252 0.32793 0.33748 0.34404 0.35628 0.35766 0.36372 0.37988 0.38372 0.38664 0.39774 0.40273 0.40915 0.41982 0.43564 0.44999 0.45574 0.46905 0.48150 0.48970 0.49976 0.51039 0.52176 0.54044 0.55653 0.56066 0.59130 0.60685 0.61896 0.63462 0.65537 0.67122 0.68768 0.69410 0.70663 0.71964 0.73559 0.74816 0.81037 0.82173 0.83904 0.84549 0.87337 0.88808 0.89931 0.92671 0.94363 0.95342 0.96820 1.00030 1.01436 1.04071 1.04174 1.04431 1.07176 1.08023 1.08593 1.08866 1.12068 1.12256 1.14077 1.18363 1.20661 1.25477 1.29524 1.33094 1.41734 1.45014 1.54206 1.66367 1.74268 5.09054 5.11388 5.21319 7.49616 22.25918 22.42803 22.49215 22.50598 22.51987 22.56547 22.60163 22.62284 22.66365 22.71298 22.77717 31.50642 31.52753 41.50815 41.55368 191.76792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.211873 -0.287982 -0.260223 -0.206752 -0.309708 0.686582 -0.424783 -0.362753 -0.483962 -0.182006 0.275137 -0.253513 -0.367209 -0.668600 0.165274 -0.500987 0.267469 0.220942 0.284335 0.246623 0.275649 0.222164 0.231606 0.245334 0.257967 0.242599 0.232216 0.242704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N C C C C C C C C C C C 0.211873 -0.287982 -0.260223 -0.206752 -0.051741 0.686582 -0.424783 0.125659 -0.199627 -0.182006 0.275137 -0.006890 -0.091560 0.030505 0.165274 0.216533 0.00000 -4.16266639e-01 -4.06288878e-01 1.20729921e-01 2.63762224e+02 1.54122149e+00 1.65699652e+02 -3.20583833e+00 -7.55018328e+00 7.63120825e+01 -0.0016 -0.0014 0.0022 4.6661 5.4729 9.8957 46.2043 58.9420 66.1908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.1685 58.9386 66.1541 82.9186 100.7813 110.1197 113.2417 154.3566 199.8660 227.0178 244.7466 274.0004 296.5329 313.1838 351.2801 381.7035 407.9170 438.4190 460.2396 488.7245 516.8182 552.8796 568.9453 601.8040 679.6773 689.9038 692.4908 714.6998 739.8577 746.1593 792.8882 817.2360 832.8009 912.4392 922.9440 964.1966 965.8065 1001.3648 1034.9593 1059.1204 1082.4024 1089.6109 1113.9194 1140.6171 1145.7654 1148.9339 1208.3247 1227.3497 1279.7557 1301.8978 1333.0500 1360.3932 1392.5457 1400.1967 1422.3552 1450.5828 1455.7459 1463.8468 1467.9285 1470.0616 1474.8013 1484.4757 1574.5272 1604.3074 1618.2329 1656.4533 2992.7123 3003.4106 3017.1696 3079.9403 3092.4879 3104.4339 3107.0805 3147.3939 3156.5880 3165.9209 3187.8537 3472.2397 4.0881 3.8604 2.9128 1.2983 4.5934 4.5189 3.8995 4.5336 1.4799 2.4218 3.4656 7.8760 6.3000 4.0835 2.7229 5.4723 5.8726 3.4063 8.1436 5.8176 5.6134 6.6660 5.1828 5.9447 6.0530 2.8938 1.5597 5.9505 3.2940 3.9185 1.2923 4.0649 1.4063 1.5363 4.5451 1.3587 2.5483 1.9961 4.9623 2.3816 2.7710 1.9840 1.2635 1.6972 1.5461 1.5519 2.4306 2.6726 1.4902 2.4131 1.7018 1.4115 1.2256 7.8000 1.2037 1.0502 2.7285 1.0655 1.5432 1.5413 1.2957 1.0616 8.4907 7.0548 9.8136 6.7436 1.0356 1.0296 1.0633 1.1005 1.0984 1.1044 1.1027 1.1047 1.0902 1.0918 1.0954 1.0792 0.0051 0.0079 0.0075 0.0053 0.0275 0.0323 0.0295 0.0636 0.0348 0.0735 0.1223 0.3484 0.3264 0.2360 0.1980 0.4698 0.5757 0.3858 1.0163 0.8187 0.8834 1.2005 0.9885 1.2685 1.6475 0.8115 0.4407 1.7908 1.0624 1.2854 0.4787 1.5995 0.5747 0.7536 2.2811 0.7442 1.4005 1.1793 3.1317 1.5740 1.9128 1.3879 0.9237 1.3009 1.1959 1.2070 2.0909 2.3720 1.4380 2.4098 1.7818 1.5391 1.4003 9.0100 1.4348 1.3019 3.4068 1.3452 1.9592 1.9624 1.6604 1.3784 12.4020 10.6982 15.1413 10.9018 5.4649 5.4719 5.7031 6.1508 6.1889 6.2711 6.2721 6.4475 6.4000 6.4476 6.5585 7.6660 2.0125 0.8157 0.2347 2.1446 1.4428 0.1507 0.8140 3.6483 0.7887 0.7758 2.6872 0.7744 5.1475 25.8083 6.2391 23.4360 11.0923 4.0643 3.3176 6.4155 8.1874 5.3178 7.2201 8.9467 11.9069 20.1319 45.7840 42.1410 15.1727 0.6410 23.2791 9.2357 22.1996 25.2630 1.0950 0.7238 7.9934 356.1012 6.8766 122.8444 127.4538 3.8070 0.0431 62.6701 39.5071 38.9916 156.7671 190.3723 52.1047 112.7042 29.4187 1.0777 21.8816 32.8319 26.7908 14.0934 110.9114 16.1809 3.2191 91.4200 78.9708 20.8134 43.9802 83.2575 164.2564 438.6529 19.0494 46.7215 24.9746 6.3544 32.8122 27.0083 16.2804 16.8283 4.2464 5.3058 1.4450 47.7034 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 -0.03 -0.18 0.00 0.03 0.26 -0.01 0.00 0.00 -0.01 -0.02 -0.12 0.00 0.01 0.05 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 0.01 0.09 -0.01 -0.01 -0.05 0.00 0.01 0.09 0.00 0.01 0.08 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