Gaussian 09 GINC-KIMIK2028 CBGUSER 000211414 EM64L-G09RevD.01 19-Nov-2017 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 166.17869999999994 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4274.inp" -scrdir="/scratch/" chk=000211414.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 000211414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 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 (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 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 5 4 5 4 6 13 14 15 7 16 17 18 8 9 10 19 11 20 12 21 12 22 23 1.8461 1.8068 1.4739 1.2827 1.5476 1.5118 1.1133 1.1142 1.1148 1.4636 1.0992 1.0999 1.0985 1.4053 1.4044 1.3969 1.091 1.3971 1.0909 1.3987 1.089 1.3989 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 6 2 2 2 3 3 14 1 1 2 3 3 3 16 16 17 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 5 4 6 13 6 13 13 3 14 15 14 15 15 2 7 7 16 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 92.1605 115.5462 104.9447 108.7002 107.4561 113.7823 110.7056 110.8753 112.4112 107.8074 107.7121 110.9746 111.5873 106.0493 114.9301 116.7999 128.2662 111.9718 112.3849 111.4573 106.6114 106.8871 107.1885 119.5927 120.3043 120.1029 119.7787 119.7959 120.4241 119.6651 120.4286 119.9054 120.1366 119.8193 120.0439 120.2559 119.7646 119.9796 120.0591 119.9783 119.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 5 5 5 4 4 1 1 1 6 6 6 13 13 13 1 1 1 4 4 4 13 13 13 1 1 2 2 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 6 13 2 7 3 14 15 1 7 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 0.6546 -121.4178 118.5295 -0.3036 179.0477 0.7569 -121.8687 124.089 -0.2109 -179.4734 -0.8888 119.9332 -122.026 117.8136 -121.3644 -3.3237 -116.5345 4.2876 122.3283 -60.5051 59.4658 179.8158 -177.0366 -57.0658 63.2843 57.4015 177.3723 -62.2776 -135.1928 44.7041 44.0579 -136.0452 179.427 -0.9722 -0.4702 179.1307 -179.5554 0.7816 0.341 -179.322 0.2369 -179.9191 -179.3614 0.4826 0.0213 -179.9722 179.6861 -0.3073 0.1245 -179.9858 -179.7192 0.1706 -0.2546 179.8556 179.7388 -0.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4512 LenP2D= 15229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00336 0.00603 0.01510 0.01721 0.01810 0.02043 0.02076 0.02098 0.02103 0.02105 0.02115 0.02119 0.02131 0.03981 0.04511 0.05443 0.05675 0.05774 0.05978 0.07495 0.11433 0.11941 0.15162 0.15395 0.15998 0.15999 0.16000 0.16002 0.16015 0.16049 0.16402 0.18775 0.20855 0.22003 0.22035 0.23414 0.24083 0.24963 0.25050 0.26822 0.28020 0.31284 0.32009 0.32164 0.32337 0.33609 0.33770 0.33873 0.34062 0.34699 0.34769 0.34923 0.34928 0.35059 0.37362 0.41619 0.41675 0.45165 0.45664 0.45884 0.48077 0.68071 RFO step: Lambda=-1.45312524D-07. 1 2 3 0.00187266 0.00000152 0.00000000 0.00004226 0.00004225 0.00004225 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 A39 A40 A41 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 3.61501 3.55944 2.79667 2.46191 2.95450 2.90378 2.08361 2.09598 2.08872 2.79356 2.08529 2.08711 2.09344 2.68990 2.68300 2.66166 2.06816 2.66741 2.07136 2.67686 2.07044 2.67165 2.07005 2.07068 1.52949 1.98257 1.81183 1.92861 1.85668 1.97587 1.93869 1.94407 1.94034 1.87880 1.90987 1.93018 1.92284 1.88030 2.02560 2.08364 2.17388 1.94455 1.93303 1.92260 1.88588 1.88610 1.89000 2.07917 2.12354 2.08046 2.09905 2.06589 2.11825 2.10058 2.09144 2.09112 2.09884 2.09066 2.09368 2.09746 2.09053 2.09519 2.08997 2.09686 2.09636 0.38645 -1.73726 2.43330 -0.21959 2.93344 0.38545 -1.73103 2.51333 -0.05428 3.07521 -0.50770 1.57841 -2.62803 1.58417 -2.61290 -0.53615 -2.49654 -0.41042 1.66632 -1.00794 1.09178 -3.10095 -3.03168 -0.93197 1.15850 1.05190 -3.13157 -1.04111 3.04895 -0.08783 -0.08017 3.06623 -3.13704 0.00413 -0.00014 3.14103 3.13388 -0.01693 -0.00290 3.12947 0.00279 -3.14131 -3.13836 0.00072 0.00330 3.14153 -3.12908 0.00916 -0.00241 3.13956 -3.14149 0.00047 -0.00063 3.14059 -3.13886 0.00236 0.00010 0.00005 0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00008 0.00029 0.00012 0.00012 -0.00024 -0.00003 0.00004 -0.00004 0.00003 -0.00006 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00047 -0.00050 -0.00040 0.00006 0.00004 0.00003 0.00019 0.00004 -0.00039 -0.00001 0.00022 -0.00003 0.00016 0.00006 0.00003 -0.00004 0.00002 -0.00011 0.00000 -0.00012 0.00007 0.00012 0.00004 0.00011 -0.00016 0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00005 0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00128 0.00144 0.00133 -0.00061 -0.00123 0.00138 0.00166 0.00147 -0.00032 0.00034 -0.00180 -0.00208 -0.00192 -0.00196 -0.00224 -0.00209 -0.00172 -0.00200 -0.00185 0.00016 0.00019 0.00016 0.00061 0.00063 0.00060 0.00029 0.00031 0.00028 0.00044 0.00059 -0.00024 -0.00009 0.00005 0.00006 -0.00010 -0.00009 -0.00012 -0.00033 0.00003 -0.00018 0.00009 0.00001 0.00008 0.00000 0.00005 0.00003 0.00026 0.00024 -0.00001 -0.00007 0.00007 0.00001 -0.00006 0.00000 -0.00004 0.00003 0.00050 0.00018 0.00023 0.00003 -0.00018 0.00009 -0.00005 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00022 0.00003 -0.00003 -0.00010 -0.00016 0.00018 0.00000 0.00008 -0.00007 0.00009 -0.00020 0.00008 0.00000 0.00011 0.00001 -0.00007 0.00004 0.00001 -0.00009 0.00003 0.00003 0.00000 0.00002 0.00007 -0.00008 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00008 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00070 0.00055 0.00061 -0.00094 0.00078 -0.00027 -0.00039 -0.00046 0.00090 -0.00093 -0.00041 -0.00029 -0.00010 -0.00046 -0.00034 -0.00015 -0.00021 -0.00009 0.00009 0.00027 0.00026 0.00024 0.00026 0.00025 0.00023 0.00006 0.00004 0.00003 0.00012 0.00010 0.00200 0.00198 -0.00005 0.00002 -0.00003 0.00005 0.00003 0.00020 0.00001 0.00018 0.00006 0.00010 -0.00002 0.00003 -0.00002 0.00013 -0.00019 -0.00004 -0.00007 -0.00002 -0.00011 -0.00006 0.00005 0.00000 -0.00009 -0.00015 0.00061 0.00041 0.00035 0.00009 -0.00035 0.00006 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00050 -0.00033 -0.00026 -0.00011 -0.00015 0.00015 0.00016 0.00016 -0.00023 0.00001 -0.00007 0.00002 0.00008 0.00019 0.00009 -0.00014 0.00004 -0.00010 -0.00010 -0.00009 0.00011 0.00012 0.00006 0.00018 -0.00023 0.00006 -0.00005 0.00003 0.00002 -0.00001 -0.00013 0.00015 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00197 0.00201 0.00197 -0.00158 -0.00047 0.00116 0.00126 0.00106 0.00059 -0.00059 -0.00222 -0.00233 -0.00203 -0.00244 -0.00256 -0.00226 -0.00197 -0.00209 -0.00179 0.00050 0.00051 0.00047 0.00081 0.00082 0.00078 0.00034 0.00035 0.00031 0.00056 0.00068 0.00177 0.00190 0.00000 0.00008 -0.00013 -0.00004 -0.00009 -0.00013 0.00004 0.00000 0.00015 0.00011 0.00006 0.00003 0.00003 0.00015 0.00007 0.00020 -0.00008 -0.00009 -0.00004 -0.00006 -0.00001 0.00000 -0.00013 -0.00012 3.61561 3.55984 2.79702 2.46200 2.95415 2.90384 2.08360 2.09596 2.08870 2.79352 2.08527 2.08711 2.09345 2.68991 2.68297 2.66167 2.06818 2.66742 2.07139 2.67688 2.07045 2.67168 2.07006 2.07069 1.52899 1.98223 1.81157 1.92850 1.85653 1.97602 1.93885 1.94424 1.94011 1.87881 1.90980 1.93020 1.92292 1.88049 2.02569 2.08350 2.17392 1.94446 1.93294 1.92251 1.88598 1.88623 1.89006 2.07935 2.12331 2.08052 2.09900 2.06592 2.11827 2.10057 2.09131 2.09127 2.09886 2.09064 2.09368 2.09745 2.09052 2.09521 2.08997 2.09684 2.09638 0.38842 -1.73525 2.43527 -0.22116 2.93298 0.38661 -1.72977 2.51440 -0.05370 3.07462 -0.50992 1.57608 -2.63006 1.58173 -2.61546 -0.53841 -2.49851 -0.41251 1.66454 -1.00744 1.09228 -3.10048 -3.03087 -0.93115 1.15927 1.05224 -3.13122 -1.04080 3.04950 -0.08715 -0.07840 3.06813 -3.13704 0.00421 -0.00026 3.14099 3.13378 -0.01707 -0.00286 3.12947 0.00294 -3.14119 -3.13830 0.00075 0.00333 -3.14150 -3.12901 0.00935 -0.00249 3.13946 -3.14154 0.00041 -0.00064 3.14059 -3.13899 0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.006386 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.519503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 5 4 5 4 6 13 14 15 7 16 17 18 8 9 10 19 11 20 12 21 12 22 23 1.913 1.8836 1.4799 1.3028 1.5635 1.5366 1.1026 1.1091 1.1053 1.4783 1.1035 1.1044 1.1078 1.4234 1.4198 1.4085 1.0944 1.4115 1.0961 1.4165 1.0956 1.4138 1.0954 1.0958 -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 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 3 4 1 1 1 4 4 6 2 2 2 3 3 14 1 1 2 3 3 3 16 16 17 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 5 4 6 13 6 13 13 3 14 15 14 15 15 2 7 7 16 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 87.6333 113.5927 103.8103 110.5014 106.3799 113.2089 111.0785 111.3872 111.1732 107.6473 109.4275 110.591 110.1704 107.7333 116.0583 119.3838 124.5543 111.4147 110.7546 110.1567 108.0528 108.0658 108.2892 119.1279 121.6699 119.2016 120.2667 118.3667 121.3666 120.3546 119.8307 119.8126 120.2547 119.7861 119.9591 120.1755 119.7784 120.0458 119.7465 120.1411 120.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 3 3 5 5 5 4 4 1 1 1 6 6 6 13 13 13 1 1 1 4 4 4 13 13 13 1 1 2 2 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 6 13 2 7 3 14 15 1 7 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 22.1421 -99.5376 139.4178 -12.5813 168.0738 22.0848 -99.1806 144.0033 -3.1101 176.1967 -29.0892 90.4363 -150.5748 90.7663 -149.7082 -30.7193 -143.0411 -23.5156 95.4733 -57.7505 62.5542 -177.6711 -173.7024 -53.3977 66.3769 60.2694 -179.4258 -59.6512 174.6919 -5.0323 -4.5935 175.6823 -179.7391 0.2365 -0.0079 179.9677 179.5579 -0.9703 -0.1662 179.3056 0.1598 -179.9836 -179.8151 0.0415 0.1889 -180.0034 -179.2831 0.5246 -0.138 179.8833 -179.9943 0.027 -0.0363 179.9425 -179.8434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.619815 0.000000 1.846104 2.511324 0.000000 2.697570 1.473873 1.547633 0.000000 1.806776 1.282681 2.631356 2.334115 0.000000 2.735569 3.594941 1.511812 2.562771 3.709552 0.000000 2.791246 2.472372 4.044972 3.758150 1.463578 5.034471 0.000000 3.965431 3.074546 5.023641 4.473090 2.479616 5.827843 1.405341 0.000000 3.195724 3.611533 4.747624 4.748253 2.487703 5.815846 1.404385 2.434555 0.000000 5.096377 4.435332 6.338760 5.851536 3.760089 7.135953 2.424069 1.396858 2.803487 0.000000 4.526191 4.820440 6.123195 6.062903 3.764575 7.126587 2.422071 2.800725 1.397117 2.423535 0.000000 5.325329 5.154237 6.805396 6.528320 4.260613 7.702883 2.797081 2.422688 2.424559 1.398700 1.398925 0.000000 2.424978 3.236450 1.113276 2.202930 3.357608 2.173576 4.717968 5.831996 5.202087 7.102885 6.597601 7.430986 0.000000 3.461888 2.101968 2.207081 1.114232 3.060625 3.320908 4.404089 5.160782 5.269898 6.494849 6.580536 7.108123 2.341388 0.000000 3.484394 2.101185 2.215318 1.114844 3.073059 2.591707 4.410532 4.855622 5.558209 6.250280 6.807620 7.102682 2.973696 1.780796 0.000000 2.943913 4.453606 2.176507 3.523637 4.320578 1.099155 5.532858 6.426002 6.114242 7.653988 7.396040 8.080171 2.521876 4.220026 3.680007 0.000000 2.940823 3.562490 2.182174 2.828569 3.638233 1.099905 4.825137 5.396203 5.748651 6.677437 6.964636 7.367286 3.105907 3.790221 2.592520 1.763284 0.000000 3.735804 4.142325 2.169629 2.861687 4.524652 1.098501 5.916475 6.644887 6.765324 7.995517 8.095717 8.638375 2.544710 3.379357 2.621412 1.765312 1.769352 0.000000 4.253564 2.876991 4.965777 4.203005 2.690094 5.624043 2.165378 1.090954 3.421237 2.164439 3.891621 3.413892 5.871944 4.928712 4.347207 6.348358 5.080301 6.326847 0.000000 2.893519 3.839139 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191.72882 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 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 -88.08020 -13.99252 -9.96161 -9.93865 -9.93444 -9.92285 -9.90969 -9.90885 -9.90841 -9.90792 -9.90742 -9.89373 -7.68421 -5.70676 -5.70188 -5.69405 -0.87659 -0.79056 -0.74102 -0.71181 -0.68439 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74105 1.22734 0.97783 1.00762 1.07353 0.86508 1.78967 1.80124 1.80591 0.21220 0.21037 0.20973 0.58956 0.73601 0.79536 0.29989 0.67041 0.79421 1.15973 0.83037 0.88191 0.73118 0.92958 1.04623 0.94987 -0.02554 0.23408 0.23907 1.17436 0.81410 0.71886 0.70458 0.84000 0.87922 0.89625 0.11171 0.16894 0.14043 1.17436 0.81416 0.73843 0.63299 0.80297 0.89558 0.93563 0.10821 0.14639 0.20133 1.17449 0.81375 0.76827 0.61573 0.93909 0.82807 0.80078 0.00821 0.22449 0.21974 1.17423 0.81432 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35.4211 -545.4648 -564.8535 -141.5075 22.0162 -26.7268 8.3949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720483 0.000000 1.912978 2.511182 0.000000 2.744404 1.479933 1.563454 0.000000 1.883574 1.302787 2.628641 2.330404 0.000000 2.842477 3.355628 1.536613 2.588260 3.484804 0.000000 2.909577 2.463185 4.065798 3.753565 1.478291 4.764743 0.000000 4.229073 2.916544 5.079652 4.383336 2.502007 5.738616 1.423433 0.000000 3.179932 3.738216 4.779073 4.847777 2.530814 5.385099 1.419783 2.452334 0.000000 5.361541 4.323973 6.410658 5.788198 3.798471 7.010493 2.455819 1.408491 2.826131 0.000000 4.584050 4.917519 6.178853 6.149620 3.820352 6.728621 2.456364 2.827681 1.411534 2.447983 0.000000 5.510843 5.156485 6.882070 6.548089 4.317704 7.443488 2.839660 2.449682 2.448949 1.416535 1.413774 0.000000 2.462690 3.384478 1.102598 2.213611 3.505811 2.193764 4.928550 5.971763 5.552937 7.296356 6.961211 7.727997 0.000000 3.219834 2.101344 2.212315 1.109145 2.899920 3.486220 4.238984 4.791157 5.326119 6.170809 6.596256 6.959098 2.387550 0.000000 3.694687 2.121333 2.204045 1.105301 3.183976 2.656090 4.520660 4.962796 5.686396 6.360070 6.941591 7.232481 2.796317 1.788491 0.000000 3.018439 4.243581 2.194782 3.547671 4.100387 1.103487 5.264218 6.384549 5.620997 7.573914 6.947590 7.823545 2.558590 4.353976 3.735612 0.000000 3.053007 3.112763 2.187187 2.798973 3.219252 1.104449 4.305295 5.160280 4.962299 6.368213 6.213384 6.828022 3.109739 3.862152 2.771356 1.786856 0.000000 3.836055 3.915784 2.182103 2.893486 4.331304 1.107803 5.666644 6.508977 6.408082 7.824037 7.744349 8.373676 2.537921 3.683885 2.573312 1.789719 1.793026 0.000000 4.555780 2.569320 5.005239 4.013104 2.683150 5.672756 2.168922 1.094424 3.435019 2.187770 3.921890 3.450132 5.890733 4.368108 4.427287 6.469148 5.105528 6.288979 0.000000 2.684075 4.057560 4.480955 4.894167 2.758403 5.046994 2.183010 3.447293 1.096118 3.922201 2.175393 3.440398 5.146389 5.381347 5.788668 5.087263 4.766039 6.126629 4.339617 0.000000 6.345498 4.982153 7.243486 6.455578 4.672684 7.826291 3.447267 2.171969 3.921761 1.095631 3.441080 2.181068 8.137267 6.792461 6.920218 8.464470 7.143025 8.562722 2.522474 5.017827 0.000000 5.148860 5.877419 6.874126 7.022141 4.702539 7.370992 3.446725 3.923104 2.174452 3.441913 1.095425 2.179343 7.595798 7.467378 7.848212 7.446478 6.893681 8.430277 5.017288 2.500540 4.347956 0.000000 6.567603 6.230637 7.973261 7.635346 5.413436 8.505239 3.935419 3.441968 3.441781 2.183130 2.180336 1.095759 8.815089 8.030813 8.301857 8.857067 7.859703 9.439250 4.358207 4.344744 2.513888 2.511986 0.000000 2.0653387 0.4609395 0.4034832 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4516 LenP2D= 15235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.40D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.553341444614 -839.531922314005 0.021419130608 -839.666101175201 -0.134178861195 -839.412825460221 0.253275714980 -839.759999367435 -0.347173907214 -839.775773886632 -0.015774519197 -839.776061114512 -0.000287227880 -839.776077934800 -0.000016820288 -839.776091031098 -0.000013096299 -839.776187513188 -0.000096482089 -839.776187539340 -0.000000026152 -839.776187614160 -0.000000074820 -839.776187666411 -0.000000052251 -839.776187691839 -0.000000025427 -839.776187692112 -0.000000000274 -839.776187692142 -0.000000000030 -839.776187692158 -0.000000000016 -839.776187692 17 8.369734428676e+02 -3.452073976952e+03 1.035403858197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30594762e-01 7.83698882e-02 -1.37755373e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009712456 0.037731505 -0.018204713 -0.001046576 -0.026387222 0.014225745 -0.011083397 0.006957337 0.007799423 -0.000151631 -0.015207454 0.012924601 -0.003646066 0.004114509 -0.000408057 -0.010781835 -0.002045903 -0.011581622 -0.004976235 -0.005149719 0.002745849 -0.002562557 -0.008443573 0.000600181 -0.002099503 0.007616816 -0.000350276 0.004122523 -0.008891074 -0.001851376 0.004458122 0.009031579 0.001536758 0.011130950 0.000972454 -0.000803877 0.002253927 -0.004446604 -0.004293532 0.002216969 -0.000259265 -0.004152475 0.000733423 0.004547374 0.000360505 -0.000753442 0.003619163 -0.001304838 0.003764590 -0.002388979 0.000218674 -0.005300503 -0.002176734 0.002999596 -0.002493564 -0.001367615 -0.000131937 -0.002681554 0.001822705 0.000413148 0.002377757 -0.003646834 -0.001113890 0.002190446 0.003757073 0.000811561 0.004615701 0.000240461 -0.000439447 0.037731505 0.008018988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.788865255113 -839.789086548791 -0.000221293678 -839.789086812228 -0.000000263437 -839.789088099657 -0.000001287429 -839.789089146264 -0.000001046607 -839.789081501093 0.000007645171 -839.789081696666 -0.000000195573 -839.789081599193 0.000000097473 -839.789081715033 -0.000000115840 -839.789081718712 -0.000000003679 -839.789081719010 -0.000000000298 -839.789081719029 -0.000000000019 -839.789081719026 0.000000000003 -839.789081719 13 8.363733452288e+02 -3.437044325822e+03 1.028271691673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -88.084713 -13.999141 -9.968657 -9.944746 -9.936003 -9.927290 -9.914074 -9.913927 -9.912309 -9.911358 -9.909594 -9.895426 -7.685822 -5.708307 -5.704477 -5.695757 -0.867802 -0.783008 -0.730076 -0.703666 -0.680265 -0.656921 -0.626625 -0.565095 -0.553620 -0.523436 -0.496995 -0.451673 -0.433395 -0.413525 -0.413117 -0.402320 -0.380640 -0.378867 -0.372697 -0.352055 -0.347549 -0.331387 -0.323092 -0.308861 -0.304299 -0.294490 -0.285688 -0.232266 -0.223210 -0.217476 -0.197263 -0.078660 -0.041896 -0.016731 0.006490 0.036526 0.092775 0.099992 0.104941 0.106681 0.115611 0.122120 0.129350 0.139159 0.141690 0.161561 0.162940 0.168646 0.181202 0.195658 0.212848 0.215615 0.219124 0.243480 0.251581 0.264478 0.272199 0.276112 0.282620 0.286566 0.302239 0.318717 0.326730 0.331591 0.338254 0.349621 0.356113 0.366662 0.372311 0.377351 0.386134 0.391881 0.400973 0.406597 0.411650 0.419412 0.427957 0.444803 0.454951 0.479871 0.498804 0.516315 0.532301 0.556055 0.570931 0.601592 0.618201 0.623388 0.642485 0.642583 0.671160 0.673622 0.720381 0.722706 0.759951 0.843533 0.863415 0.904611 0.916125 0.941725 0.961696 0.974615 0.984165 1.000815 1.046729 1.049759 1.079050 1.089263 1.110460 1.127693 1.181183 1.192626 1.237326 1.258331 1.270732 1.338651 1.476680 1.496713 5.144878 5.161272 5.265854 7.479913 22.295142 22.489397 22.508286 22.551775 22.599141 22.602301 22.630149 22.677416 22.689524 22.770856 31.547673 191.736398 121.095982 22.046147 15.954340 15.959077 15.957395 15.954126 15.956227 15.954443 15.955795 15.955778 15.954574 15.956935 18.392647 17.454274 17.459284 17.472058 1.837685 1.498952 1.608694 1.711414 1.611469 1.907732 1.570763 1.580718 1.430556 1.599693 1.302537 1.294162 1.052486 1.388094 1.374513 1.208547 1.187192 1.284965 1.410429 1.328049 1.102096 1.163231 1.271451 1.431675 1.402995 1.216936 1.693425 1.137544 1.332372 1.920441 1.846774 1.576988 1.391494 1.990340 1.689962 2.371087 1.101012 1.240349 1.240132 1.683450 1.268892 1.305736 1.146752 1.188374 1.189949 1.193341 1.357450 0.994041 1.375561 1.217228 1.081937 1.232570 1.310461 1.446333 1.332851 1.270898 1.317331 1.250319 1.475554 1.485746 1.920845 1.509800 1.456504 1.486285 1.708765 1.708178 1.545246 1.761245 1.788810 1.463469 1.677682 2.058299 1.702822 1.763957 2.095001 2.060148 2.289877 2.326306 2.321315 1.536941 2.224631 1.537827 2.612486 2.406961 2.334928 2.245638 2.369867 3.267442 2.004948 2.190363 2.160210 2.491425 2.518964 2.493351 2.651020 2.507637 2.673688 2.951266 3.039875 2.911149 3.073553 2.964721 3.016515 2.905695 2.860506 2.909686 2.629086 2.594159 2.810251 2.607002 2.816947 2.760365 2.846240 2.777024 2.713537 2.710069 2.896597 3.998019 13.845308 13.884251 13.865150 29.778881 57.410309 57.414785 57.411481 57.405786 57.396376 57.399192 57.377735 57.396775 57.392601 57.380228 80.067245 495.285643 8.363733452288D+02 PT1241.100S 2017-11-19T18:08:55.000+01:00 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 S N C C C C C C C C C C H H H H H H H H H H H 0.192994 0.023532 -0.448458 -0.450039 -0.392612 -0.664314 0.493188 -0.390598 -0.355105 -0.220821 -0.224253 -0.232844 0.285266 0.235894 0.234724 0.236213 0.238567 0.221158 0.261134 0.255390 0.233706 0.233010 0.234270 0.00000 -9.92729 -9.91407 -9.91393 -9.91231 -9.91136 -9.90959 -9.89543 -7.68582 -5.70831 -5.70448 -5.69576 -0.86780 -0.78301 -0.73008 -0.70367 -0.68026 -0.65692 -0.62663 -0.56510 -0.55362 -0.52344 -0.49699 -0.45167 -0.43340 -0.41352 -0.41312 -0.40232 -0.38064 -0.37887 -0.37270 -0.35206 -0.34755 -0.33139 -0.32309 -0.30886 -0.30430 -0.29449 -0.28569 -0.23227 -0.22321 -0.21748 -0.19726 -0.07866 -0.04190 -0.01673 0.00649 0.03653 0.09277 0.09999 0.10494 0.10668 0.11561 0.12212 0.12935 0.13916 0.14169 0.16156 0.16294 0.16865 0.18120 0.19566 0.21285 0.21562 0.21912 0.24348 0.25158 0.26448 0.27220 0.27611 0.28262 0.28657 0.30224 0.31872 0.32673 0.33159 0.33825 0.34962 0.35611 0.36666 0.37231 0.37735 0.38613 0.39188 0.40097 0.40660 0.41165 0.41941 0.42796 0.44480 0.45495 0.47987 0.49880 0.51631 0.53230 0.55606 0.57093 0.60159 0.61820 0.62339 0.64248 0.64258 0.67116 0.67362 0.72038 0.72271 0.75995 0.84353 0.86341 0.90461 0.91612 0.94173 0.96170 0.97461 0.98417 1.00081 1.04673 1.04976 1.07905 1.08926 1.11046 1.12769 1.18118 1.19263 1.23733 1.25833 1.27073 1.33865 1.47668 1.49671 5.14488 5.16127 5.26585 7.47991 22.29514 22.48940 22.50829 22.55178 22.59914 22.60230 22.63015 22.67742 22.68952 22.77086 31.54767 191.73640 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 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 -88.08471 -13.99914 -9.96866 -9.94475 -9.93600 -9.92729 -9.91407 -9.91393 -9.91231 -9.91136 -9.90959 -9.89543 -7.68582 -5.70831 -5.70448 -5.69576 -0.86780 -0.78301 -0.73008 -0.70367 -0.68026 -0.65692 -0.62663 -0.56510 -0.55362 -0.52344 -0.49699 -0.45167 -0.43340 -0.41352 -0.41312 -0.40232 -0.38064 -0.37887 -0.37270 -0.35206 -0.34755 -0.33139 -0.32309 -0.30886 -0.30430 -0.29449 -0.28569 -0.23227 -0.22321 -0.21748 -0.19726 -0.07866 -0.04190 -0.01673 0.00649 0.03653 0.09277 0.09999 0.10494 0.10668 0.11561 0.12212 0.12935 0.13916 0.14169 0.16156 0.16294 0.16865 0.18120 0.19566 0.21285 0.21562 0.21912 0.24348 0.25158 0.26448 0.27220 0.27611 0.28262 0.28657 0.30224 0.31872 0.32673 0.33159 0.33825 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 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0.00833 0.10522 0.24393 1.17444 0.81416 0.75835 0.52516 0.93944 0.91016 0.74597 0.15020 -0.02473 0.23863 0.51275 0.21885 0.50970 0.24929 0.51142 0.25592 0.50899 0.25657 0.50795 0.24989 0.50867 0.27719 0.51139 0.21337 0.51363 0.24485 0.51562 0.25449 0.51561 0.25520 0.51560 0.25349 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 S N C C C C C C C C C C H H H H H H H H H H H 0.146853 -0.012940 -0.427459 -0.441977 -0.345617 -0.636615 0.487979 -0.369286 -0.357068 -0.221130 -0.230542 -0.231776 0.268403 0.241006 0.232662 0.234444 0.242160 0.214135 0.275244 0.241524 0.229899 0.229190 0.230912 0.00000 -2.79370289e-01 -8.34437602e-03 -1.18215040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7101 -0.0212 -0.3005 0.7713 -59.6354 -77.8646 -81.9260 1.5765 -0.9499 -1.3549 13.5066 -4.7226 -8.7840 1.5765 -0.9499 -1.3549 42.4748 -21.5249 -0.7334 32.2540 -13.4457 -2.5735 5.4315 -10.1093 -2.8177 -0.1960 -2626.8439 -613.5834 -232.6755 63.6426 -47.5557 56.5017 19.0543 -20.5433 22.0613 -553.1351 -555.4482 -151.8292 -1.5789 -4.4590 23.0024 0 -839.7890817 8.0E-9 3.664E-5 10.0418281,-3.511117,-6.5307111,1.1720782,-0.7062293,-1.0073683 C01 [X(C10H11N1S1)] -0.2793703 -0.0083444 -0.118215 @ 0.000052446 0.000153646 0.000076251 0.000015638 -0.000073511 -0.000016427 -0.000052441 -0.000159425 -0.000060835 -0.000035188 0.000077707 0.000083481 -0.000005198 -0.000011178 -0.000053565 -0.000002176 0.000031470 -0.000040964 0.000018545 -0.000003729 -0.000003219 0.000008916 -0.000004968 0.000001878 -0.000017441 -0.000006079 0.000012802 -0.000005790 0.000004299 -0.000004509 0.000000069 -0.000000892 -0.000002683 0.000006173 -0.000007202 -0.000001407 0.000011657 0.000013234 -0.000004613 0.000012966 -0.000006207 -0.000011439 -0.000006383 0.000003210 -0.000000135 0.000007147 0.000007540 0.000007262 0.000008516 -0.000004181 0.000005306 -0.000002705 0.000001458 0.000012063 -0.000003444 -0.000005474 -0.000004284 -0.000013749 0.000000974 -0.000000547 -0.000000387 -0.000006849 -0.000003582 0.000000602 0.000001333 0.000008208 0.000002228 -0.000005178 0.000000961 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000211414 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2150.inp" -scrdir="/scratch/" chk=000211414-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 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 (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| 0.000238 0.000058 0.024687 0.007915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.644079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.6102052480 150 344 150 47 47 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 23 23 23 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 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720482 0.000000 1.912979 2.511181 0.000000 2.744404 1.479933 1.563455 0.000000 1.883573 1.302786 2.628640 2.330403 0.000000 2.842478 3.355628 1.536613 2.588260 3.484804 0.000000 2.909577 2.463186 4.065798 3.753565 1.478291 4.764744 0.000000 4.229073 2.916545 5.079652 4.383336 2.502008 5.738616 1.423433 0.000000 3.179932 3.738217 4.779074 4.847777 2.530815 5.385100 1.419783 2.452333 0.000000 5.361541 4.323974 6.410658 5.788198 3.798472 7.010493 2.455818 1.408491 2.826131 0.000000 4.584050 4.917519 6.178853 6.149620 3.820352 6.728621 2.456365 2.827681 1.411534 2.447983 0.000000 5.510843 5.156486 6.882071 6.548089 4.317705 7.443488 2.839660 2.449681 2.448949 1.416536 1.413774 0.000000 2.462691 3.384477 1.102599 2.213612 3.505811 2.193764 4.928551 5.971763 5.552938 7.296357 6.961212 7.727997 0.000000 3.219833 2.101344 2.212315 1.109145 2.899919 3.486220 4.238984 4.791157 5.326119 6.170809 6.596256 6.959098 2.387550 0.000000 3.694687 2.121333 2.204044 1.105301 3.183976 2.656090 4.520660 4.962796 5.686396 6.360070 6.941591 7.232481 2.796317 1.788491 0.000000 3.018439 4.243581 2.194782 3.547672 4.100387 1.103488 5.264219 6.384549 5.620997 7.573914 6.947590 7.823544 2.558591 4.353976 3.735612 0.000000 3.053007 3.112763 2.187186 2.798974 3.219251 1.104448 4.305295 5.160281 4.962300 6.368214 6.213384 6.828023 3.109738 3.862152 2.771356 1.786855 0.000000 3.836055 3.915783 2.182102 2.893487 4.331303 1.107803 5.666644 6.508978 6.408083 7.824037 7.744350 8.373677 2.537921 3.683885 2.573312 1.789719 1.793026 0.000000 4.555780 2.569321 5.005240 4.013104 2.683151 5.672757 2.168921 1.094423 3.435019 2.187769 3.921890 3.450132 5.890733 4.368108 4.427287 6.469148 5.105528 6.288980 0.000000 2.684075 4.057560 4.480956 4.894167 2.758403 5.046994 2.183011 3.447293 1.096118 3.922202 2.175394 3.440399 5.146389 5.381346 5.788667 5.087262 4.766039 6.126629 4.339617 0.000000 6.345497 4.982153 7.243486 6.455578 4.672685 7.826291 3.447267 2.171968 3.921761 1.095630 3.441081 2.181069 8.137267 6.792460 6.920217 8.464469 7.143025 8.562722 2.522474 5.017828 0.000000 5.148860 5.877419 6.874126 7.022141 4.702540 7.370993 3.446725 3.923104 2.174452 3.441914 1.095425 2.179343 7.595798 7.467378 7.848213 7.446477 6.893682 8.430277 5.017287 2.500540 4.347957 0.000000 6.567603 6.230637 7.973262 7.635346 5.413437 8.505239 3.935419 3.441968 3.441781 2.183130 2.180336 1.095759 8.815090 8.030813 8.301858 8.857067 7.859704 9.439251 4.358206 4.344745 2.513888 2.511987 0.000000 C10H11NS 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 0 166.17869999999994 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0653389 0.4609394 0.4034832 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= 4851 NPrTT= 24155 LenC2= 4516 LenP2D= 15235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.40D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.577918383961 -839.531756132881 0.046162251079 -839.673719708442 -0.141963575561 -839.750590113330 -0.076870404888 -839.786909649997 -0.036319536666 -839.788862247175 -0.001952597178 -839.789018620862 -0.000156373687 -839.789099660125 -0.000081039263 -839.789106065126 -0.000006405001 -839.789102474882 0.000003590244 -839.789102599710 -0.000000124828 -839.789102494002 0.000000105707 -839.789102672833 -0.000000178830 -839.789102694968 -0.000000022136 -839.789102695165 -0.000000000196 -839.789102695195 -0.000000000030 -839.789102695195 0.000000000000 -839.789102695 17 8.363733115128e+02 -3.437044189849e+03 1.028271570393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.78D+02 1.40D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.27D+02 2.09D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 5.72D-01 9.93D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.96D-04 1.21D-03. 45 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.19D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 2.91D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 6.85D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 72 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. 196.324 -6.593 129.926 4.961 1.955 68.353 337.651 -28.878 312.234 15.915 13.206 105.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.900S 2017-11-19T18:12:32.000+01:00 -88.08472 -13.99914 -9.96865 -9.94474 -9.93600 -9.92729 -9.91408 -9.91393 -9.91231 -9.91136 -9.90959 -9.89542 -7.68583 -5.70832 -5.70448 -5.69577 -0.86780 -0.78302 -0.73008 -0.70367 -0.68026 -0.65692 -0.62662 -0.56510 -0.55362 -0.52344 -0.49700 -0.45168 -0.43339 -0.41353 -0.41312 -0.40232 -0.38064 -0.37886 -0.37270 -0.35206 -0.34755 -0.33139 -0.32309 -0.30886 -0.30430 -0.29449 -0.28569 -0.23226 -0.22321 -0.21748 -0.19727 -0.07866 -0.04189 -0.01673 0.00649 0.03652 0.09277 0.09999 0.10494 0.10668 0.11561 0.12212 0.12935 0.13916 0.14169 0.16156 0.16294 0.16864 0.18120 0.19566 0.21286 0.21564 0.21912 0.24349 0.25159 0.26448 0.27221 0.27611 0.28265 0.28658 0.30225 0.31874 0.32674 0.33161 0.33825 0.34963 0.35612 0.36665 0.37232 0.37732 0.38617 0.39190 0.40096 0.40659 0.41164 0.41940 0.42795 0.44480 0.45495 0.47984 0.49881 0.51630 0.53230 0.55607 0.57092 0.60158 0.61817 0.62337 0.64248 0.64257 0.67115 0.67363 0.72037 0.72269 0.75995 0.84352 0.86341 0.90461 0.91612 0.94173 0.96169 0.97461 0.98420 1.00083 1.04675 1.04975 1.07905 1.08926 1.11046 1.12770 1.18119 1.19263 1.23733 1.25833 1.27074 1.33866 1.47666 1.49673 5.14486 5.16127 5.26585 7.47990 22.29514 22.48940 22.50829 22.55178 22.59915 22.60230 22.63016 22.67742 22.68952 22.77086 31.54767 191.73639 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 S N C C C C C C C C C C H H H H H H H H H H H 0.146744 -0.012924 -0.427383 -0.442069 -0.345505 -0.636599 0.487999 -0.369377 -0.356992 -0.221084 -0.230567 -0.231819 0.268412 0.241018 0.232666 0.234443 0.242149 0.214133 0.275263 0.241488 0.229875 0.229202 0.230926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.146744 -0.012924 -0.158971 0.031615 -0.345505 0.054126 0.487999 -0.094114 -0.115504 0.008791 -0.001365 -0.000894 0.00000 -2.80387802e-01 6.40931613e-03 1.15838076e-01 1.96323584e+02 -6.59335751e+00 1.29926324e+02 4.96108396e+00 1.95496551e+00 6.83534518e+01 -7.9315 0.0016 0.0020 0.0027 4.7491 10.3811 39.4890 59.0426 121.4246 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 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 39.4856 59.0382 121.4218 137.2609 234.1092 246.7900 272.0185 318.9338 340.7282 388.5683 401.0763 446.8127 543.7961 581.0743 604.5601 617.2294 651.1432 695.1594 706.9422 780.0061 845.5095 856.0365 891.8349 925.2158 939.4522 957.9220 986.4209 989.4916 1003.8973 1009.2435 1027.6563 1077.2800 1088.2031 1100.5299 1173.1056 1185.7285 1188.4592 1217.2858 1245.0284 1299.6276 1312.5963 1318.1166 1384.4810 1390.3519 1435.9626 1447.9891 1463.3683 1470.4382 1479.5901 1582.3337 1603.4949 1612.6029 2976.0955 2979.1045 3047.5216 3060.5855 3074.7941 3099.0945 3126.7354 3134.4843 3146.4836 3159.9997 3170.3735 4.0092 3.7684 3.7811 4.8923 1.3733 1.9841 5.6635 2.7359 3.6507 4.1038 2.8126 3.9590 6.8293 6.8219 4.8024 6.2658 6.2341 1.8075 3.9351 1.8280 2.9609 1.2510 3.7569 1.9230 1.4387 4.0278 1.3940 5.9224 1.3311 1.4953 2.0705 1.6070 1.6170 1.9719 1.0593 1.4568 1.1143 1.2741 2.8240 1.4381 1.3104 1.3193 8.4536 1.2075 2.2397 1.1088 1.0479 1.0499 2.2775 6.2732 8.3514 6.2222 1.0407 1.0603 1.0983 1.0907 1.0945 1.0999 1.0850 1.0885 1.0931 1.0965 1.1002 0.0037 0.0077 0.0328 0.0543 0.0443 0.0712 0.2469 0.1640 0.2497 0.3651 0.2666 0.4657 1.1899 1.3571 1.0342 1.4064 1.5573 0.5146 1.1587 0.6553 1.2471 0.5401 1.7606 0.9699 0.7481 2.1776 0.7992 3.4164 0.7904 0.8974 1.2883 1.0988 1.1282 1.4071 0.8589 1.2067 0.9273 1.1124 2.5791 1.4311 1.3302 1.3505 9.5470 1.3753 2.7210 1.3698 1.3221 1.3375 2.9376 9.2541 12.6516 9.5335 5.4311 5.5445 6.0098 6.0195 6.0965 6.2242 6.2499 6.3013 6.3764 6.4511 6.5153 0.0435 1.3464 2.6557 1.4603 0.9221 2.5850 2.1875 2.0701 7.8393 1.7550 0.0101 0.4657 5.4087 21.0719 15.9458 0.9064 22.8704 50.0363 1.3900 53.6533 0.8315 0.1112 82.2827 51.7780 4.7932 16.8038 0.2914 0.0577 0.7187 9.6367 5.6110 2.9960 7.4435 2.5103 0.3590 1.0826 10.1223 18.8356 55.4933 1.2444 29.0547 4.7110 0.7954 20.1023 18.4471 1.2936 14.4213 8.7074 14.0909 24.2887 47.1983 9.1679 27.4472 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