Gaussian 09 GINC-KIMIK2023 CBGUSER 000201250 EM64L-G09RevD.01 4-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 188.22899999999993 0 1 AuxInfo=1/0/N:12,10,9,5,6,7,8,11,3,4,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14969.inp" -scrdir="/scratch/" chk=000201250.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 000201250 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 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 11 28 11 5 6 9 7 8 11 7 13 14 8 15 16 17 18 19 20 10 21 22 12 23 24 25 26 27 1.7824 1.3591 1.6601 1.4998 1.5009 1.5006 1.4913 1.4949 1.3416 1.5427 1.1131 1.112 1.5412 1.1122 1.1127 1.11 1.1179 1.1151 1.116 1.5391 1.1106 1.1127 1.5252 1.1095 1.1074 1.096 1.0963 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 11 5 5 6 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 10 10 21 9 9 9 12 12 23 1 1 2 10 10 10 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 28 6 9 9 8 11 11 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 2 4 4 25 26 27 26 27 27 97.8877 109.9905 111.2946 110.8154 111.6181 125.33 122.0754 109.0173 108.1698 113.3375 109.0972 110.1421 106.9718 109.4172 113.3558 108.1899 109.9476 108.7367 107.0626 109.6277 112.9042 107.7273 110.2421 109.9221 106.3158 109.8309 107.8618 111.4635 110.5503 110.1413 106.9346 109.2094 113.1347 108.5153 110.417 109.0189 106.4284 111.1344 109.352 110.3322 110.2783 110.0255 105.5718 118.7409 116.403 124.8171 111.9225 111.8026 110.994 107.4806 107.2662 107.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 4 7 13 14 7 13 14 8 15 16 8 15 16 10 21 22 10 21 22 5 17 18 5 17 18 6 19 20 6 19 20 1 2 1 2 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 -2.1026 175.736 -60.8872 -179.3989 62.1639 175.9073 57.3955 -61.0416 60.3675 -62.7417 178.6834 -176.1466 60.7443 -57.8307 -76.6774 46.7299 164.5969 160.59 -76.0027 41.8644 -57.9458 178.7251 61.6447 110.8861 -12.443 -129.5234 57.3121 -63.2367 179.6637 -111.9402 127.511 10.4114 7.3393 -174.9692 175.0703 -7.2382 58.9603 -176.1562 -59.2755 176.8894 -58.2271 58.6536 -65.9805 58.903 175.7838 -57.696 61.2125 179.1712 67.4112 -173.6802 -55.7216 -175.6706 -56.762 61.1966 -175.4805 -53.5028 62.1915 59.5149 -178.5074 -62.8132 -57.0691 64.9086 -179.3971 -59.9226 60.7235 -179.7332 178.64 -60.714 58.8294 62.583 -176.7709 -57.2276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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= 6328 NPrTT= 30188 LenC2= 5739 LenP2D= 18663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.72D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00229 0.00387 0.00439 0.00497 0.00650 0.00736 0.01124 0.01767 0.02422 0.02606 0.03628 0.04063 0.04107 0.04451 0.04631 0.04839 0.05332 0.05402 0.05468 0.05536 0.05548 0.05699 0.06023 0.06169 0.07829 0.08163 0.08645 0.08765 0.08951 0.08983 0.09051 0.09522 0.09835 0.12065 0.12529 0.12866 0.14806 0.15384 0.15998 0.16014 0.16062 0.16499 0.17642 0.18858 0.21786 0.22302 0.24364 0.24830 0.25293 0.25597 0.27135 0.28475 0.28966 0.30055 0.30443 0.30981 0.31821 0.31865 0.32053 0.32138 0.32310 0.32319 0.32366 0.32384 0.32495 0.32588 0.32636 0.32741 0.32862 0.33363 0.33997 0.34111 0.34168 0.34660 0.38034 0.51752 0.57468 RFO step: Lambda=-7.67805507D-08. 1 2 3 0.00191117 0.00000252 0.00000000 0.00000165 0.00000062 0.00000062 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 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 A49 A50 A51 A52 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.52907 2.60799 3.23020 2.80157 2.80712 2.80932 2.80435 2.80822 2.58541 2.91480 2.08563 2.11737 2.90748 2.11536 2.08915 2.08003 2.09264 2.09251 2.08154 2.91512 2.11978 2.09367 2.91883 2.09138 2.09284 2.09106 2.09033 2.08764 1.61318 1.92162 1.98116 1.94969 1.95605 2.20077 2.12636 1.92822 1.90872 1.95189 1.88813 1.90210 1.88317 1.93522 1.95379 1.89738 1.89928 1.89487 1.88169 1.92754 1.92798 1.89038 1.91655 1.90610 1.89468 1.92073 1.88837 1.88787 1.91471 1.94245 1.90872 1.98739 1.94508 1.86697 1.90669 1.89044 1.86191 1.94641 1.89299 1.92929 1.92410 1.90187 1.86762 2.09863 1.98438 2.20018 1.94158 1.93870 1.94002 1.88009 1.88009 1.88063 0.00426 -3.13885 -1.01923 -3.09557 1.10276 3.06364 0.98730 -1.09756 1.02511 -1.09951 3.10689 -3.04009 1.11847 -0.95831 -1.15859 1.00786 3.03678 2.93922 -1.17751 0.85141 -0.96958 -3.09323 1.11701 2.16720 0.04355 -2.02939 0.96747 -1.12436 3.09289 -2.16955 2.02180 -0.04413 0.01013 -3.13308 -3.13671 0.00327 0.98853 3.11893 -1.08853 3.07733 -1.07545 1.00027 -1.16263 0.96777 3.04349 -0.98979 1.08598 -3.08242 1.16645 -3.04095 -0.92617 -3.07308 -0.99730 1.11748 -2.99462 -0.87259 1.16987 1.10157 -3.05959 -1.01713 -0.92014 1.20190 -3.03884 -1.02091 1.07331 -3.11602 -3.12481 -1.03059 1.06327 1.11364 -3.07533 -0.98147 0.00000 0.00000 0.00006 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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0.00067 0.00074 0.00064 -0.00017 -0.00011 -0.00026 -0.00055 -0.00048 -0.00064 -0.00046 -0.00033 -0.00002 0.00010 -0.00021 -0.00034 -0.00019 -0.00016 -0.00028 -0.00014 -0.00008 -0.00021 -0.00006 0.00003 0.00007 0.00014 -0.00012 -0.00009 -0.00002 0.00002 0.00005 0.00012 -0.00091 -0.00092 -0.00090 -0.00088 -0.00089 -0.00087 -0.00091 -0.00092 -0.00089 -0.00011 -0.00015 -0.00011 -0.00007 -0.00011 -0.00007 -0.00011 -0.00015 -0.00011 0.00000 -0.00003 0.00008 -0.00015 -0.00006 0.00003 0.00003 -0.00005 -0.00011 0.00006 -0.00002 0.00001 0.00014 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00004 0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00013 -0.00010 0.00009 0.00038 0.00025 -0.00016 -0.00009 0.00009 0.00000 -0.00007 -0.00001 0.00002 -0.00003 0.00009 0.00010 -0.00006 0.00002 -0.00013 -0.00004 0.00000 -0.00002 0.00009 -0.00019 0.00007 0.00005 0.00001 -0.00010 0.00000 -0.00006 0.00012 0.00002 0.00014 0.00016 0.00006 -0.00002 -0.00020 -0.00016 0.00002 0.00007 0.00006 0.00003 -0.00010 -0.00008 -0.00015 0.00012 0.00003 -0.00006 0.00001 0.00001 0.00000 0.00006 -0.00002 0.00193 0.00179 -0.00018 -0.00022 -0.00014 -0.00068 -0.00072 -0.00064 0.00014 -0.00002 0.00000 0.00047 0.00031 0.00033 -0.00055 -0.00034 -0.00042 -0.00080 -0.00059 -0.00067 0.00046 0.00071 0.00060 0.00215 0.00240 0.00229 -0.00049 -0.00037 -0.00034 -0.00210 -0.00197 -0.00194 -0.00110 -0.00125 0.00074 0.00059 -0.00014 -0.00029 -0.00030 -0.00009 -0.00024 -0.00025 -0.00013 -0.00028 -0.00028 0.00021 0.00005 0.00012 0.00041 0.00025 0.00032 0.00031 0.00015 0.00022 -0.00091 -0.00081 -0.00084 -0.00120 -0.00111 -0.00114 -0.00088 -0.00079 -0.00082 -0.00066 -0.00070 -0.00070 -0.00078 -0.00082 -0.00082 -0.00063 -0.00067 -0.00068 -0.00014 0.00007 0.00035 -0.00009 -0.00006 -0.00001 0.00001 -0.00007 0.00005 0.00004 -0.00004 0.00004 0.00014 0.00004 -0.00007 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00008 -0.00002 0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00023 -0.00010 -0.00002 0.00033 0.00046 -0.00039 -0.00007 0.00012 0.00003 -0.00020 -0.00001 0.00003 0.00003 0.00004 0.00002 -0.00004 -0.00001 -0.00009 0.00007 -0.00001 -0.00011 0.00009 -0.00020 0.00005 0.00019 -0.00001 -0.00002 -0.00005 -0.00014 0.00009 0.00014 0.00011 0.00011 0.00008 0.00004 -0.00020 -0.00017 0.00000 0.00003 0.00008 0.00005 -0.00010 -0.00005 -0.00020 0.00023 -0.00003 -0.00011 0.00004 -0.00004 -0.00003 0.00012 0.00003 0.00165 0.00163 -0.00025 -0.00033 -0.00026 -0.00061 -0.00069 -0.00062 0.00027 0.00024 0.00017 0.00043 0.00040 0.00032 -0.00155 -0.00133 -0.00142 -0.00168 -0.00146 -0.00155 0.00073 0.00106 0.00084 0.00282 0.00314 0.00293 -0.00067 -0.00047 -0.00060 -0.00265 -0.00245 -0.00258 -0.00155 -0.00158 0.00072 0.00069 -0.00035 -0.00063 -0.00049 -0.00025 -0.00052 -0.00038 -0.00021 -0.00048 -0.00034 0.00024 0.00012 0.00026 0.00029 0.00016 0.00031 0.00032 0.00020 0.00034 -0.00182 -0.00174 -0.00174 -0.00208 -0.00200 -0.00200 -0.00179 -0.00171 -0.00171 -0.00077 -0.00085 -0.00082 -0.00084 -0.00092 -0.00089 -0.00074 -0.00083 -0.00079 3.52892 2.60806 3.23055 2.80148 2.80706 2.80931 2.80436 2.80815 2.58546 2.91485 2.08560 2.11742 2.90763 2.11540 2.08908 2.08003 2.09263 2.09249 2.08156 2.91510 2.11986 2.09366 2.91889 2.09135 2.09282 2.09106 2.09034 2.08762 1.61295 1.92152 1.98114 1.95002 1.95652 2.20038 2.12629 1.92834 1.90875 1.95169 1.88812 1.90213 1.88320 1.93526 1.95381 1.89734 1.89928 1.89478 1.88176 1.92753 1.92787 1.89046 1.91635 1.90615 1.89486 1.92071 1.88835 1.88782 1.91457 1.94254 1.90886 1.98750 1.94519 1.86705 1.90672 1.89024 1.86174 1.94640 1.89302 1.92937 1.92415 1.90177 1.86756 2.09843 1.98461 2.20015 1.94147 1.93874 1.93997 1.88006 1.88021 1.88066 0.00591 -3.13722 -1.01947 -3.09590 1.10250 3.06303 0.98661 -1.09818 1.02538 -1.09927 3.10706 -3.03966 1.11887 -0.95799 -1.16015 1.00653 3.03535 2.93754 -1.17896 0.84986 -0.96885 -3.09218 1.11786 2.17002 0.04669 -2.02646 0.96680 -1.12484 3.09229 -2.17219 2.01935 -0.04671 0.00858 -3.13466 -3.13599 0.00396 0.98818 3.11830 -1.08902 3.07708 -1.07597 0.99988 -1.16284 0.96729 3.04315 -0.98955 1.08610 -3.08216 1.16674 -3.04079 -0.92587 -3.07276 -0.99710 1.11782 -2.99644 -0.87432 1.16813 1.09948 -3.06159 -1.01913 -0.92193 1.20019 -3.04055 -1.02168 1.07246 -3.11684 -3.12565 -1.03151 1.06238 1.11289 -3.07615 -0.98226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.008703 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.281760e-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 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 11 28 11 5 6 9 7 8 11 7 13 14 8 15 16 17 18 19 20 10 21 22 12 23 24 25 26 27 1.8675 1.3801 1.7093 1.4825 1.4855 1.4866 1.484 1.486 1.3681 1.5424 1.1037 1.1205 1.5386 1.1194 1.1055 1.1007 1.1074 1.1073 1.1015 1.5426 1.1217 1.1079 1.5446 1.1067 1.1075 1.1065 1.1062 1.1047 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 11 5 5 6 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 10 10 21 9 9 9 12 12 23 1 1 2 10 10 10 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 28 6 9 9 8 11 11 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 2 4 4 25 26 27 26 27 27 92.4282 110.1006 113.512 111.7089 112.0736 126.0946 121.8312 110.4787 109.3615 111.8351 108.1819 108.9824 107.8979 110.8799 111.944 108.7118 108.8209 108.5681 107.8129 110.4398 110.4653 108.3106 109.81 109.2114 108.5571 110.0496 108.1957 108.167 109.7048 111.2942 109.3617 113.869 111.4446 106.9698 109.245 108.3144 106.6794 111.5209 108.4604 110.5403 110.2427 108.9694 107.0067 120.2425 113.6966 126.0608 111.2442 111.0796 111.1548 107.7212 107.7211 107.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 28 28 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 4 7 13 14 7 13 14 8 15 16 8 15 16 10 21 22 10 21 22 5 17 18 5 17 18 6 19 20 6 19 20 1 2 1 2 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 0.2438 -179.8429 -58.3973 -177.363 63.1833 175.5336 56.5679 -62.8858 58.7344 -62.9974 178.0117 -174.1845 64.0838 -54.9072 -66.3826 57.746 173.9945 168.4052 -67.4662 48.7823 -55.5527 -177.2293 64.0 124.1717 2.4951 -116.2756 55.4319 -64.4213 177.2095 -124.306 115.8408 -2.5284 0.5805 -179.5123 -179.7202 0.1871 56.6386 178.7017 -62.3685 176.3181 -61.6188 57.3111 -66.6137 55.4494 174.3793 -56.711 62.2223 -176.6096 66.8328 -174.2338 -53.0658 -176.0746 -57.1413 64.0267 -171.5791 -49.9955 67.0285 63.115 -175.3014 -58.2773 -52.7201 68.8635 -174.1124 -58.4941 61.496 -178.5347 -179.0385 -59.0484 60.921 63.8066 -176.2033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.22899999999993 AuxInfo=1/0/N:12,10,9,5,6,7,8,11,3,4,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.962844 0.000000 5.103090 5.138971 0.000000 2.665214 2.664429 2.888284 0.000000 4.040728 4.880382 1.499776 2.479778 0.000000 4.895261 4.110540 1.500894 2.484545 2.457863 0.000000 3.025798 4.071286 2.477308 1.491265 1.542688 2.905675 0.000000 4.093369 3.089240 2.483121 1.494860 2.907555 1.541176 2.470032 0.000000 6.308303 6.343141 1.500579 4.300611 2.477032 2.470851 3.826122 3.825314 0.000000 7.145357 7.580386 2.478000 5.256526 3.104845 3.792151 4.409876 4.926604 1.539135 0.000000 1.782365 1.660122 4.076250 1.341597 3.493016 3.475544 2.517475 2.482835 5.378199 6.426376 0.000000 8.492414 8.850756 3.836881 6.669861 4.488663 4.961657 5.882461 6.257712 2.527431 1.525183 7.784216 0.000000 4.704287 5.917531 2.128271 3.439097 1.113120 3.414791 2.177741 3.903376 2.683408 2.723877 4.439953 4.081901 0.000000 3.810085 4.729762 2.192499 2.785137 1.111951 2.775969 2.190367 3.356499 2.791279 3.622553 3.439482 4.792611 1.788313 0.000000 4.774373 3.876142 2.193875 2.799079 2.781264 1.112160 3.368262 2.186697 2.781355 4.263113 3.430707 5.263486 3.793330 2.638100 0.000000 5.938754 4.800548 2.129225 3.439572 3.414281 1.112747 3.894184 2.171445 2.679093 3.952104 4.412355 4.942167 4.239652 3.791958 1.789230 0.000000 2.496206 4.368901 3.446147 2.178140 2.190155 3.931511 1.109960 3.455201 4.651830 5.097514 2.709758 6.527370 2.507105 2.526988 4.228043 4.963397 0.000000 3.827144 4.707393 2.722436 2.118700 2.192023 3.288806 1.117933 2.708386 4.099752 4.428752 3.257960 5.952210 2.508956 3.114965 4.024192 4.074806 1.782970 0.000000 4.711213 3.873463 2.753719 2.121460 3.318546 2.196629 2.723544 1.115092 4.124532 4.971382 3.222910 6.350611 4.119679 4.037353 3.114245 2.497756 3.734560 2.481838 0.000000 4.396695 2.563634 3.456219 2.168187 3.923658 2.192093 3.449062 1.116032 4.651811 5.875631 2.624919 7.118651 4.965827 4.193615 2.503884 2.521110 4.323392 3.728882 1.792748 0.000000 6.242044 6.386268 2.189691 4.581705 2.682834 2.901801 4.157173 4.301381 1.110607 2.189753 5.461389 2.781681 2.914059 2.536970 2.779252 3.264318 4.829136 4.674069 4.825277 5.038230 0.000000 7.029167 6.620064 2.133113 4.818096 3.414934 2.564327 4.603101 4.013727 1.112662 2.173274 5.885019 2.741140 3.744186 3.715422 2.883725 2.297593 5.532695 4.797983 4.260115 4.663774 1.780572 0.000000 7.420443 7.751928 2.664908 5.333061 3.467802 3.939512 4.490095 4.875051 2.175255 1.109520 6.604988 2.174903 3.100680 4.232210 4.650571 3.954574 5.255408 4.236248 4.671093 5.839954 3.101795 2.533495 0.000000 6.738726 7.607706 2.749220 5.175453 2.804105 4.205350 4.088035 5.160974 2.186227 1.107356 6.287464 2.170051 2.074932 3.298302 4.625027 4.611639 4.566229 4.146591 5.234423 6.188438 2.552690 3.097939 1.765478 0.000000 8.502971 8.943974 4.199073 6.909698 4.654207 5.239971 6.152348 6.611137 2.797909 2.185276 7.901845 1.095952 4.276161 4.704274 5.318376 5.325491 6.704462 6.403507 6.871446 7.430685 2.597851 3.102179 3.099970 2.548441 0.000000 9.062564 9.082656 4.154120 7.038879 5.088649 5.044640 6.432115 6.402877 2.802613 2.184087 8.169024 1.096342 4.858807 5.410708 5.359781 4.784805 7.195733 6.463931 6.461500 7.158078 3.156048 2.557893 2.539874 3.094629 1.767745 0.000000 9.175059 9.729915 4.644903 7.420326 5.168300 5.882291 6.487627 7.078666 3.487834 2.174262 8.571225 1.096685 4.569606 5.552388 6.262982 5.876986 7.053427 6.441514 7.064306 7.996210 3.789313 3.754692 2.516051 2.501017 1.765592 1.764232 0.000000 1.359149 2.769787 6.200230 3.614509 5.259299 5.747468 4.289824 4.867694 7.380351 8.344005 2.385161 9.653030 5.999080 4.918546 5.482626 6.724937 3.850129 5.064429 5.551918 4.878997 7.245960 8.010368 8.642179 7.997948 9.613377 10.167561 10.392749 0.000000 1.6169261 0.3036594 0.2714220 -9.95170 -9.94071 -9.93553 -9.93175 -9.92398 -9.89526 -9.88431 -7.70356 -7.62852 -5.72687 -5.72042 -5.71292 -5.65192 -5.64440 -5.63928 -0.90904 -0.84456 -0.75407 -0.71492 -0.71186 -0.66990 -0.64662 -0.60404 -0.59389 -0.55567 -0.52818 -0.49714 -0.45993 -0.43785 -0.43189 -0.42424 -0.41201 -0.40775 -0.39244 -0.37590 -0.36301 -0.36007 -0.33943 -0.33398 -0.33011 -0.32804 -0.32226 -0.30943 -0.29622 -0.29282 -0.28471 -0.22519 -0.19067 -0.18051 -0.17196 -0.04478 -0.00217 0.02718 0.06560 0.07146 0.07724 0.08229 0.08821 0.10754 0.11142 0.11980 0.12389 0.13043 0.13529 0.14430 0.15258 0.16435 0.16694 0.17783 0.17869 0.18364 0.18941 0.19734 0.20274 0.20830 0.21255 0.22247 0.23357 0.23988 0.25154 0.27369 0.27575 0.28594 0.30582 0.31471 0.32848 0.33691 0.33980 0.34408 0.34770 0.35932 0.37929 0.39133 0.40838 0.42613 0.43210 0.44905 0.45628 0.46722 0.48873 0.50732 0.51184 0.53579 0.55624 0.57153 0.58460 0.61075 0.61318 0.63733 0.68427 0.69086 0.72976 0.75285 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3.400052 1.101504 4.643508 5.953249 2.554153 7.160410 4.918435 4.128901 2.481494 2.540957 4.226956 3.723888 1.802273 0.000000 6.513733 6.608642 2.165116 4.584687 2.759397 2.806112 4.208202 4.239933 1.121738 2.186020 5.633040 2.820508 3.062850 2.610683 2.666677 3.120377 4.877398 4.727223 4.762968 4.935141 0.000000 7.228954 6.869710 2.097383 4.821742 3.406356 2.582118 4.582610 4.000361 1.107924 2.163623 6.037390 2.716393 3.729963 3.757854 2.984751 2.292714 5.505341 4.751360 4.185257 4.681044 1.788631 0.000000 7.434248 7.950509 2.708954 5.358588 3.360209 4.039234 4.451988 4.990424 2.164637 1.106708 6.692224 2.189389 2.919712 4.101834 4.708209 4.140131 5.178765 4.241506 4.824883 5.982924 3.091899 2.536724 0.000000 6.905893 7.860859 2.870206 5.297567 2.863622 4.275285 4.238213 5.307181 2.192041 1.107484 6.480974 2.173557 2.189122 3.217959 4.588679 4.708149 4.684382 4.389076 5.459339 6.296149 2.517219 3.089871 1.779971 0.000000 8.809556 9.194713 4.237306 6.977211 4.773702 5.200533 6.283989 6.616765 2.807745 2.201989 8.114640 1.106544 4.497233 4.791647 5.244985 5.237517 6.855821 6.558392 6.893466 7.392194 2.618274 3.040825 3.115288 2.553915 0.000000 9.261712 9.323300 4.166503 7.062333 5.112532 5.061575 6.454552 6.412130 2.828901 2.199614 8.326385 1.106153 4.903300 5.457343 5.410030 4.792781 7.222362 6.476840 6.441593 7.181094 3.224820 2.535847 2.539348 3.101712 1.786939 0.000000 9.359546 9.988122 4.722914 7.506549 5.216863 5.940800 6.585112 7.177713 3.517511 2.199491 8.756367 1.104732 4.651989 5.547216 6.274521 5.955468 7.143000 6.586211 7.201048 8.085644 3.819445 3.749675 2.551649 2.502789 1.785791 1.785828 0.000000 1.380090 2.788627 6.303071 3.613195 5.388886 5.852057 4.279039 4.863597 7.559592 8.478444 2.368670 9.872414 6.088561 5.140212 5.648352 6.801002 3.784102 4.949017 5.470330 4.807582 7.501084 8.206527 8.665115 8.158105 9.911178 10.370877 10.580864 0.000000 1.6205213 0.2904402 0.2572549 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= 162 162 162 163 163 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6328 NPrTT= 30188 LenC2= 5707 LenP2D= 18514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.54D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1219.12633346426 -1219.19422771312 -0.067894248862 -1219.29608308226 -0.101855369145 -1219.28755861622 0.008524466045 -1219.30681614245 -0.019257526229 -1219.31031803365 -0.003501891204 -1219.31039730067 -0.000079267015 -1219.31040351954 -0.000006218871 -1219.31038850558 0.000015013953 -1219.31038837715 0.000000128436 -1219.31038868068 -0.000000303528 -1219.31038885463 -0.000000173948 -1219.31038890540 -0.000000050772 -1219.31038890635 -0.000000000953 -1219.31038890638 -0.000000000032 -1219.31038890642 -0.000000000036 -1219.31038891 16 1.215301890362e+03 -4.720797588230e+03 1.363568758244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54192099e+00 5.54542944e-01 2.46139918e-02 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 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006509721 0.039170325 -0.007190912 0.021957710 -0.036349331 -0.003833323 0.002552959 -0.008459824 -0.016693949 -0.026476885 0.003963860 0.009494458 -0.006757466 0.002779940 0.011862528 -0.003812875 0.003126430 0.010101868 -0.001144241 0.005110806 0.006316909 0.002647497 -0.006916888 0.005961065 0.001568977 0.003642897 0.015507334 0.000410610 -0.000369454 0.001816571 0.007380527 -0.002715020 0.000866415 -0.006344519 0.003614739 0.000065298 0.004463335 -0.003483413 0.000467778 0.001874932 -0.003056984 -0.002809664 0.001586577 0.001698351 -0.003074467 0.001903871 0.003724252 -0.000741168 0.001883859 -0.007491365 -0.000647484 -0.000600829 -0.002746829 -0.006686614 -0.001584018 0.001349627 -0.005811444 -0.000821935 0.011481948 -0.003431340 0.002132797 0.001238786 -0.004239399 0.001907553 0.003222931 0.000967603 0.001565579 -0.002268599 -0.002303366 -0.000787517 -0.000119910 -0.001596070 0.000694115 0.000315720 -0.006925009 -0.001017951 -0.006201363 0.001942304 -0.004381507 0.003667939 0.001521112 0.005708564 -0.007929572 -0.000907034 0.039170325 0.008537920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1219.32040663255 -1219.32044396231 -0.000037329757 -1219.32044146084 0.000002501467 -1219.32044453079 -0.000003069954 -1219.32048784630 -0.000043315506 -1219.32048824399 -0.000000397686 -1219.32048810496 0.000000139025 -1219.32048835172 -0.000000246764 -1219.32048837401 -0.000000022288 -1219.32048837502 -0.000000001011 -1219.32048837518 -0.000000000155 -1219.32048837517 0.000000000006 -1219.32048837519 -0.000000000015 -1219.32048838 13 1.215024562749e+03 -4.696007825294e+03 1.351250351001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -88.100510 -88.034618 -14.058150 -14.002331 -10.002798 -9.951272 -9.939573 -9.936151 -9.933127 -9.926416 -9.899916 -9.890896 -7.703058 -7.636634 -5.726304 -5.720851 -5.712419 -5.660516 -5.652439 -5.647779 -0.905247 -0.849435 -0.740955 -0.717498 -0.709938 -0.666492 -0.644126 -0.604143 -0.598133 -0.555435 -0.529171 -0.497721 -0.451774 -0.441190 -0.432820 -0.429762 -0.416778 -0.401127 -0.392501 -0.377255 -0.363466 -0.360081 -0.341138 -0.336145 -0.330557 -0.328818 -0.319663 -0.308848 -0.300411 -0.296360 -0.290315 -0.223796 -0.192912 -0.180016 -0.177541 -0.054582 -0.022981 0.019149 0.063928 0.073170 0.075504 0.076233 0.088263 0.105125 0.115726 0.121254 0.123536 0.130067 0.139890 0.142276 0.149359 0.161199 0.167889 0.173836 0.177167 0.185168 0.187439 0.192822 0.197349 0.201224 0.210313 0.220653 0.231811 0.241258 0.244170 0.273835 0.277833 0.281204 0.298726 0.315069 0.327192 0.336198 0.338207 0.341474 0.343993 0.358870 0.379011 0.396114 0.409102 0.421949 0.425943 0.444111 0.447781 0.460890 0.487295 0.499955 0.514175 0.528060 0.555141 0.572041 0.587898 0.605991 0.619279 0.634105 0.675856 0.696818 0.735117 0.743460 0.771877 0.816138 0.838433 0.842798 0.863815 0.892308 0.903237 0.928688 0.961492 0.968865 0.980797 0.993871 1.016149 1.026832 1.048100 1.075728 1.077226 1.085594 1.114823 1.140840 1.149140 1.160969 1.186551 1.210207 1.228814 1.272420 1.348691 1.412803 1.493315 1.534120 5.091983 5.113022 5.145856 5.174877 5.197486 5.207242 7.297678 7.428475 22.390780 22.473262 22.533163 22.560014 22.595879 22.620122 22.652039 22.659255 31.451950 31.532462 191.524862 191.673428 121.096002 121.096160 22.046991 22.049209 15.959631 15.956953 15.956806 15.957480 15.957603 15.958541 15.958249 15.957723 18.390400 18.391163 17.450554 17.458301 17.471778 17.449739 17.464022 17.468849 1.810674 1.783876 1.821833 1.481424 1.519881 1.921420 1.955077 1.567168 1.695968 1.546071 1.327505 1.288175 1.373537 1.278341 1.071060 1.147338 1.121227 1.624740 1.140482 1.322177 1.486037 1.267047 1.258023 1.338516 1.335540 1.246152 1.298202 1.432815 1.775446 1.298272 1.215194 1.864425 1.828265 1.786311 1.787910 1.955090 1.913595 1.993353 1.806792 1.507889 1.492271 1.207606 1.220734 1.138316 1.360485 1.152557 1.453453 1.273270 1.193825 1.075131 1.347705 1.287135 1.384264 1.013566 1.160474 1.300308 1.131832 1.749131 1.399659 1.708407 1.525532 1.255479 1.503261 1.416065 1.459564 1.323090 1.406609 1.475810 1.761261 1.988236 1.302814 1.662487 1.630051 1.926549 1.847813 2.257330 2.006109 2.098486 2.086665 2.169715 2.335513 2.579304 2.139562 2.446326 2.367657 2.365410 2.285251 2.719787 2.548496 2.335300 2.395005 2.458240 2.433133 2.697330 2.323608 2.188602 2.175739 2.599616 2.943930 2.518463 2.699541 2.706151 3.020207 2.859792 2.581502 2.811175 2.858096 2.982146 2.957823 2.989842 2.528267 2.829406 2.799398 2.603410 2.625545 2.652499 2.617385 2.606011 2.738957 2.691532 2.958116 2.786934 2.635201 2.716815 2.988273 3.561078 3.028042 3.850628 13.841931 13.893211 13.855192 13.866045 13.901064 13.889418 29.684501 29.739355 57.394529 57.403716 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74104 1.22737 0.97721 1.00899 1.07836 0.87111 1.79374 1.79566 1.80695 0.21119 0.21132 0.21011 0.64699 0.66468 0.80275 0.52661 0.54382 0.89717 0.74104 1.22737 0.97735 1.00968 1.06206 0.87763 1.80022 1.79494 1.80087 0.21154 0.21247 0.21175 0.71073 0.64237 0.71210 0.69259 0.48454 0.81884 1.15942 0.83086 0.83192 0.76028 0.90353 0.89904 1.20274 0.06756 0.03883 0.38634 1.15921 0.83114 0.82809 0.63758 0.97869 0.96954 1.12212 0.04616 0.07772 0.31398 1.17431 0.81420 0.73141 0.62708 0.87616 0.85927 0.90319 0.05792 0.11311 0.17172 1.17433 0.81419 0.73259 0.62128 0.85810 0.84908 0.92767 0.06193 0.11206 0.19896 1.17430 0.81414 0.73309 0.65371 0.85963 0.83260 0.95138 0.06221 0.10534 0.20888 1.17430 0.81413 0.73382 0.64561 0.89574 0.83071 0.91614 0.07722 0.11833 0.17312 1.17436 0.81420 0.73412 0.61410 0.80289 0.91365 0.90473 0.01876 0.13673 0.18696 1.17429 0.81427 0.72505 0.60903 0.85268 0.88590 0.91934 0.06133 0.14965 0.19141 1.17466 0.81418 0.77534 0.64075 0.84664 0.88278 0.75954 0.19683 0.16317 0.27307 1.17425 0.81437 0.72375 0.69021 0.87243 0.91515 0.91380 0.14976 0.22269 0.20929 0.51568 0.26486 0.50857 0.29679 0.50913 0.29034 0.51419 0.26447 0.51227 0.24861 0.50999 0.25367 0.51088 0.25828 0.50365 0.24245 0.51084 0.31356 0.51555 0.28184 0.51169 0.27184 0.51623 0.28257 0.51028 0.27982 0.51063 0.27829 0.51088 0.26681 0.48731 0.35102 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 S N N C C C C C C C C H H H H H H H H H H H H H H H H -0.015065 0.011918 -0.080520 0.035757 -0.328383 -0.350191 -0.395275 -0.379133 -0.300492 -0.382941 -0.526979 -0.685715 0.219460 0.194647 0.200532 0.221333 0.239124 0.236339 0.230845 0.253893 0.175601 0.202619 0.216467 0.201201 0.209902 0.211085 0.222308 0.161663 0.00000 -1.68774348e+00 5.02099662e-01 2.94762540e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2898 1.2762 0.0749 4.4763 -99.8620 -88.6529 -90.3945 6.8080 0.5310 -1.4697 -6.8922 4.3168 2.5753 6.8080 0.5310 -1.4697 -188.2629 -12.0853 22.4319 -62.4524 31.1723 -5.9103 -47.4275 -3.4427 10.7037 -5.1214 -4891.1573 -795.8138 -254.2133 160.1930 -42.4233 -0.5328 43.7865 54.8610 52.8996 -964.4316 -858.9190 -179.3596 -18.6991 8.9940 5.2957 0 -1219.3204884 1.624E-9 3.156E-5 -5.1241599,3.2094666,1.9146933,5.0615498,0.3948076,-1.0927126 C01 [X(C8H16N2S2)] -1.6877435 0.5020997 0.0294763 @ 0.000027760 -0.000005845 0.000013109 0.000042482 -0.000049984 -0.000015929 0.000008386 -0.000037899 -0.000061657 -0.000029546 -0.000073718 -0.000020191 -0.000023620 -0.000034074 0.000029000 -0.000066710 0.000042825 -0.000020831 0.000062882 0.000040149 0.000045731 0.000082083 -0.000048422 0.000029006 0.000044744 0.000066582 0.000042564 0.000009171 -0.000008540 0.000009946 -0.000103875 0.000056084 0.000056507 -0.000029899 0.000031046 -0.000021707 0.000010465 -0.000003207 0.000013362 0.000004855 0.000009654 0.000003492 0.000003463 -0.000001705 -0.000018639 -0.000004111 0.000007480 -0.000024092 0.000005320 -0.000013873 0.000004646 0.000003473 -0.000022878 0.000015216 -0.000015786 -0.000012989 -0.000022093 0.000000707 -0.000017637 -0.000030115 -0.000023077 0.000002557 -0.000025841 -0.000021338 0.000010688 -0.000028547 -0.000002381 0.000011622 -0.000005441 -0.000002681 0.000010044 0.000021459 0.000010556 0.000034576 0.000004622 -0.000003176 0.000017068 -0.000023503 0.000010476 0.000012204 0.000014575 -0.000000621 -0.000021808 0.000015352 188.22899999999993 AuxInfo=1/0/N:12,10,9,5,6,7,8,11,3,4,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000201250 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.22899999999993 0 1 AuxInfo=1/0/N:12,10,9,5,6,7,8,11,3,4,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24918.inp" -scrdir="/scratch/" chk=000201250-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 000201250 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 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000442 0.000127 0.120687 0.032582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.630611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.4124463884 168 376 168 55 55 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 0 188.22899999999993 AuxInfo=1/0/N:12,10,9,5,6,7,8,11,3,4,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102419 0.000000 5.232763 5.314572 0.000000 2.722690 2.747163 2.896825 0.000000 4.184431 5.066304 1.482526 2.485986 0.000000 5.038858 4.297494 1.485462 2.478557 2.432727 0.000000 3.036258 4.149045 2.485373 1.483999 1.542446 2.887175 0.000000 4.154572 3.160359 2.490571 1.486046 2.897558 1.538573 2.463345 0.000000 6.497615 6.569428 1.486630 4.311223 2.483236 2.459746 3.835799 3.821042 0.000000 7.281357 7.810864 2.538835 5.311624 3.099008 3.845289 4.457360 5.011159 1.542616 0.000000 1.867501 1.709346 4.184972 1.368140 3.620413 3.579756 2.542885 2.494945 5.526559 6.575784 0.000000 8.712531 9.105712 3.889216 6.735402 4.547443 4.987589 5.966575 6.311293 2.552161 1.544578 7.970890 0.000000 4.788835 6.068314 2.121527 3.424577 1.103670 3.390682 2.158613 3.884139 2.709130 2.723606 4.527645 4.185539 0.000000 4.039492 4.971858 2.165409 2.787120 1.120465 2.743294 2.181493 3.336718 2.803477 3.565003 3.618388 4.823845 1.798224 0.000000 4.963935 4.130340 2.168513 2.776997 2.743653 1.119400 3.325563 2.175205 2.784368 4.268847 3.571808 5.267926 3.759032 2.578343 0.000000 6.059696 4.946162 2.117185 3.424396 3.386632 1.105531 3.876842 2.161636 2.655821 4.036718 4.482289 4.963236 4.218699 3.753645 1.797888 0.000000 2.422424 4.384907 3.435413 2.134486 2.177486 3.879066 1.100702 3.418863 4.649073 5.120721 2.676283 6.610926 2.499311 2.479636 4.129799 4.916773 0.000000 3.726032 4.719522 2.749242 2.112134 2.174745 3.292052 1.107376 2.728768 4.110873 4.520765 3.211691 6.060581 2.465073 3.095185 4.004824 4.088404 1.792666 0.000000 4.701015 3.850004 2.761287 2.112377 3.306284 2.177663 2.730999 1.107311 4.104340 5.088532 3.169147 6.416578 4.100211 4.018599 3.094205 2.474883 3.736478 2.527491 0.000000 4.402564 2.555942 3.451751 2.107691 3.882174 2.193497 3.400052 1.101504 4.643508 5.953250 2.554153 7.160410 4.918434 4.128901 2.481494 2.540957 4.226956 3.723888 1.802273 0.000000 6.513734 6.608642 2.165116 4.584687 2.759397 2.806112 4.208202 4.239934 1.121738 2.186019 5.633041 2.820507 3.062850 2.610683 2.666677 3.120377 4.877398 4.727224 4.762969 4.935141 0.000000 7.228954 6.869710 2.097384 4.821743 3.406356 2.582119 4.582610 4.000362 1.107925 2.163624 6.037390 2.716393 3.729964 3.757854 2.984751 2.292714 5.505342 4.751361 4.185258 4.681044 1.788631 0.000000 7.434248 7.950508 2.708954 5.358588 3.360209 4.039235 4.451987 4.990424 2.164636 1.106709 6.692223 2.189389 2.919712 4.101834 4.708209 4.140131 5.178765 4.241505 4.824882 5.982924 3.091899 2.536725 0.000000 6.905893 7.860859 2.870207 5.297568 2.863622 4.275286 4.238212 5.307181 2.192041 1.107485 6.480974 2.173556 2.189122 3.217959 4.588679 4.708150 4.684382 4.389076 5.459339 6.296150 2.517220 3.089872 1.779971 0.000000 8.809556 9.194713 4.237307 6.977212 4.773702 5.200533 6.283989 6.616766 2.807745 2.201989 8.114640 1.106543 4.497233 4.791647 5.244985 5.237517 6.855821 6.558392 6.893466 7.392194 2.618275 3.040825 3.115289 2.553916 0.000000 9.261712 9.323299 4.166504 7.062333 5.112532 5.061575 6.454552 6.412130 2.828900 2.199614 8.326385 1.106154 4.903300 5.457342 5.410029 4.792781 7.222362 6.476840 6.441593 7.181094 3.224819 2.535847 2.539348 3.101712 1.786940 0.000000 9.359546 9.988121 4.722914 7.506549 5.216863 5.940800 6.585112 7.177713 3.517510 2.199491 8.756368 1.104732 4.651989 5.547215 6.274520 5.955468 7.143000 6.586211 7.201048 8.085644 3.819444 3.749675 2.551649 2.502789 1.785791 1.785828 0.000000 1.380089 2.788627 6.303070 3.613195 5.388886 5.852057 4.279039 4.863597 7.559592 8.478444 2.368669 9.872414 6.088561 5.140212 5.648351 6.801001 3.784102 4.949016 5.470330 4.807581 7.501084 8.206527 8.665115 8.158105 9.911178 10.370877 10.580864 0.000000 C8H16N2S2 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 0 188.22899999999993 AuxInfo=1/0/N:12,10,9,5,6,7,8,11,3,4,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:28SS1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s1s2s4;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6205214 0.2904402 0.2572549 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= 6328 NPrTT= 30188 LenC2= 5707 LenP2D= 18514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.54D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1219.13742654284 -1219.20328765554 -0.065861112696 -1219.28907267120 -0.085785015663 -1219.27652452693 0.012548144273 -1219.31265819781 -0.036133670879 -1219.32026815756 -0.007609959759 -1219.32050110565 -0.000232948089 -1219.32052701549 -0.000025909838 -1219.32053045200 -0.000003436508 -1219.32052999889 0.000000453112 -1219.32053028891 -0.000000290020 -1219.32053021394 0.000000074962 -1219.32053031276 -0.000000098814 -1219.32053032775 -0.000000014994 -1219.32053032804 -0.000000000291 -1219.32053032810 -0.000000000055 -1219.32053032810 -0.000000000001 -1219.32053033 17 1.215024479739e+03 -4.696007988386e+03 1.351250531931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 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= 7.14D-15 1.15D-09 XBig12= 2.56D+02 9.22D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 1.05D+02 3.04D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 3.82D-01 7.19D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 2.76D-04 1.88D-03. 43 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 3.53D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 2.58D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 6.64D-16 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.702 -5.631 137.819 -12.982 1.521 88.631 275.799 -36.329 280.005 -42.269 10.865 154.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1181.300S Sat Nov 4 05:32:50 2017 -88.10050 -88.03461 -14.05814 -14.00233 -10.00279 -9.95127 -9.93957 -9.93616 -9.93312 -9.92643 -9.89992 -9.89090 -7.70305 -7.63663 -5.72630 -5.72085 -5.71241 -5.66051 -5.65243 -5.64777 -0.90524 -0.84944 -0.74095 -0.71750 -0.70994 -0.66649 -0.64412 -0.60414 -0.59813 -0.55543 -0.52917 -0.49772 -0.45177 -0.44120 -0.43282 -0.42976 -0.41678 -0.40112 -0.39250 -0.37725 -0.36347 -0.36008 -0.34114 -0.33615 -0.33056 -0.32882 -0.31966 -0.30885 -0.30041 -0.29636 -0.29031 -0.22379 -0.19291 -0.18001 -0.17754 -0.05458 -0.02298 0.01915 0.06392 0.07317 0.07550 0.07624 0.08827 0.10513 0.11574 0.12125 0.12353 0.13007 0.13989 0.14228 0.14936 0.16120 0.16788 0.17384 0.17717 0.18516 0.18744 0.19282 0.19735 0.20123 0.21031 0.22064 0.23182 0.24126 0.24418 0.27383 0.27783 0.28123 0.29872 0.31508 0.32722 0.33623 0.33821 0.34148 0.34399 0.35887 0.37902 0.39611 0.40911 0.42195 0.42594 0.44412 0.44777 0.46089 0.48730 0.49993 0.51419 0.52809 0.55517 0.57206 0.58791 0.60600 0.61929 0.63413 0.67585 0.69681 0.73512 0.74346 0.77187 0.81610 0.83844 0.84281 0.86381 0.89230 0.90323 0.92868 0.96150 0.96886 0.98079 0.99388 1.01615 1.02686 1.04811 1.07573 1.07723 1.08560 1.11484 1.14084 1.14915 1.16097 1.18656 1.21020 1.22882 1.27242 1.34868 1.41279 1.49333 1.53409 5.09202 5.11307 5.14587 5.17490 5.19750 5.20726 7.29769 7.42848 22.39079 22.47326 22.53316 22.56002 22.59588 22.62012 22.65203 22.65925 31.45196 31.53246 191.52487 191.67343 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 S N N C C C C C C C C H H H H H H H H H H H H H H H H -0.015050 0.011883 -0.080612 0.035718 -0.327958 -0.350391 -0.395584 -0.378788 -0.300644 -0.382958 -0.526945 -0.685725 0.219376 0.194554 0.200581 0.221360 0.239134 0.236424 0.230744 0.253866 0.175680 0.202629 0.216491 0.201234 0.209909 0.211100 0.222309 0.161664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N N C C C C C C C C 0.146613 0.011883 -0.080612 0.035718 0.085972 0.071551 0.079973 0.105822 0.077665 0.034767 -0.526945 -0.042407 0.00000 -1.68893105e+00 4.91267049e-01 8.87722453e-02 1.80702150e+02 -5.63148297e+00 1.37818684e+02 -1.29822159e+01 1.52097219e+00 8.86309343e+01 -6.8127 -0.0021 -0.0019 -0.0014 1.0514 14.5136 27.7782 56.7597 64.6780 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 27.3164 56.6681 64.5857 73.6138 102.7620 173.1578 203.3375 229.0021 242.0847 263.4699 305.9942 314.3748 327.0600 344.9319 405.6718 413.1970 427.9526 466.8023 525.9494 548.0268 622.6234 754.4352 758.8146 788.2717 829.4846 859.5156 879.6873 903.5110 931.3930 988.6331 1001.9570 1040.6138 1045.5596 1050.0544 1088.1020 1106.5340 1130.6297 1141.7083 1147.6572 1195.0584 1202.0482 1242.2618 1250.3720 1268.2448 1289.7501 1299.5827 1311.8920 1335.1604 1340.3917 1356.2160 1368.4765 1387.3529 1396.5999 1440.7813 1451.4572 1455.5568 1464.8322 1471.9275 1478.1558 1479.0718 1480.8462 1489.7939 2474.7217 2841.5302 2854.5630 2871.0481 2975.8791 2984.8769 2994.0542 2997.5984 3006.3328 3036.8863 3040.8934 3058.4384 3073.7051 3079.3607 3088.9399 3097.0863 5.1937 4.3355 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