Gaussian 09 GINC-KIMIK2033 CBGUSER 000253841 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.21159999999986 0 1 AuxInfo=1/0/N:18,17,10,9,16,13,12,11,14,15,8,4,6,7,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,17.1/rA:32SO1NNN2N2N2NCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s6;s5s11;s3s5;s1s7s12;s2s4s8;s6s7;s1;s8;s9;s9;s10;s10;s13;s4;s16;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4871.inp" -scrdir="/scratch/" chk=000253841.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 000253841 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 32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 16 17 17 17 18 18 18 14 17 15 9 11 13 10 15 24 12 13 11 16 14 16 15 18 26 10 19 20 21 22 12 14 23 25 27 28 29 30 31 32 1.7374 1.7995 1.2241 1.4733 1.396 1.4307 1.4803 1.4279 1.0292 1.4005 1.3399 1.3751 1.354 1.3498 1.3828 1.4102 1.4809 1.017 1.5453 1.1139 1.1194 1.1201 1.1141 1.4512 1.4142 1.0826 1.1025 1.0973 1.0988 1.099 1.1028 1.1015 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 14 9 9 11 10 10 15 12 11 14 15 15 18 3 3 3 10 10 19 4 4 4 9 9 21 3 3 6 5 5 11 3 3 5 1 1 7 2 2 4 6 6 7 1 1 1 27 27 28 8 8 8 30 30 31 1 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 11 13 13 15 24 24 13 16 16 18 26 26 10 19 20 19 20 20 9 21 22 21 22 22 6 12 12 11 14 14 5 23 23 7 12 12 4 8 8 7 25 25 27 28 29 28 29 29 30 31 32 31 32 32 104.5388 127.1211 126.7475 106.1314 115.8305 113.5682 117.9722 105.9065 113.9023 118.8843 117.521 119.7009 114.8015 112.2691 108.9331 109.1146 110.0251 110.2337 106.0643 113.4579 108.6538 107.5796 108.8136 111.1852 106.9212 130.501 105.7485 123.7502 109.7544 133.825 116.4204 112.455 121.7871 125.7569 120.5709 119.1739 120.2552 121.9982 122.8652 115.1366 126.7812 117.3947 115.8241 107.9744 111.984 111.9728 108.8874 108.8647 107.0871 108.9363 112.6773 110.2754 109.2865 107.8713 107.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 11 11 11 13 13 13 9 9 13 13 9 9 11 11 15 15 15 24 24 24 10 10 24 24 13 13 12 12 16 16 11 11 16 16 14 14 18 18 26 26 15 15 15 26 26 26 3 3 3 19 19 19 20 20 20 3 3 6 6 5 5 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 17 17 17 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 15 15 15 15 12 12 13 13 11 11 16 16 14 14 16 16 15 15 15 15 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 7 12 27 28 29 10 19 20 10 19 20 6 12 6 12 5 23 5 23 9 21 22 9 21 22 2 8 2 8 11 14 3 23 3 12 7 25 1 12 6 25 2 4 2 4 30 31 32 30 31 32 4 21 22 4 21 22 4 21 22 5 14 5 14 1 7 1 7 -0.1197 179.9103 -179.6944 60.4395 -59.8631 -68.5934 169.2888 53.9168 111.5205 -10.5973 -125.9693 0.9261 -179.2696 -179.1689 0.6354 179.3082 -0.3444 -0.5973 179.7502 81.5629 -39.6035 -155.0203 -59.6701 179.1634 63.7467 13.7016 -166.3641 153.172 -26.8937 0.1437 -179.6811 0.2758 179.9118 -179.2838 0.9427 -0.4597 179.6164 -179.6748 0.2948 -0.1487 179.7763 15.5373 -164.3963 162.862 -17.0717 -145.69 92.8567 -27.486 65.4144 -56.0389 -176.3816 92.8073 -146.116 -28.6116 -145.6977 -24.621 92.8834 -29.0674 92.0093 -150.4863 -0.5042 179.3546 179.3168 -0.8243 -0.0605 179.9695 -179.8763 0.1536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8439 LenP2D= 26948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.78D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00263 0.00377 0.00386 0.00684 0.00885 0.01110 0.01202 0.01236 0.01504 0.01545 0.01670 0.01721 0.01901 0.02057 0.02148 0.02838 0.03423 0.03985 0.04067 0.04824 0.05149 0.05350 0.05477 0.05751 0.07025 0.07561 0.09407 0.09654 0.10002 0.10436 0.12726 0.13406 0.13963 0.15662 0.15736 0.15976 0.15994 0.16006 0.16015 0.16035 0.16092 0.16167 0.21750 0.21974 0.22139 0.22183 0.23187 0.24206 0.24417 0.24857 0.24989 0.25009 0.25125 0.25548 0.25897 0.27325 0.28185 0.30569 0.31618 0.31814 0.32152 0.32291 0.32771 0.33360 0.33454 0.33524 0.33803 0.33836 0.33963 0.34055 0.34414 0.34722 0.35476 0.35742 0.38980 0.40824 0.41948 0.42045 0.43523 0.43843 0.44796 0.46182 0.46917 0.49174 0.52638 0.53793 0.54873 0.71854 0.88250 RFO step: Lambda=-1.55055984D-07. 1 2 3 0.00194466 0.00000111 0.00000000 0.00000069 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A53 A54 A55 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 3.40809 3.55818 2.40922 2.80839 2.64194 2.65821 2.75701 2.63706 1.95586 2.65236 2.53941 2.58327 2.57804 2.57981 2.58351 2.63789 2.76601 1.92760 2.92561 2.08780 2.08875 2.08881 2.09521 2.71138 2.68387 2.05723 2.06647 2.08031 2.07564 2.07567 2.09179 2.09208 2.08253 1.74552 2.25592 2.18197 1.84404 2.09950 2.02844 2.14593 1.81250 1.96955 2.07573 2.12029 2.08352 2.07898 1.99942 1.84907 1.90863 1.91047 1.90297 1.89015 1.97613 1.85488 1.94747 1.89309 1.90544 1.88331 2.25719 1.84260 2.18334 1.93371 2.31731 2.03216 1.99192 2.11713 2.17413 2.09901 2.10115 2.08302 2.14706 2.14216 1.99397 2.22251 2.03565 2.02502 1.83480 1.91561 1.91591 1.93976 1.93982 1.91642 1.94983 1.94992 1.87050 1.89952 1.89705 1.89550 0.00040 -3.13958 3.13827 1.05074 -1.05715 -0.91432 -3.02206 1.22755 2.28898 0.18124 -1.85234 0.06344 -3.08901 -3.13063 0.00011 3.09310 -0.04853 0.00113 -3.14051 2.04364 -0.03278 -2.08150 -0.95594 -3.03236 1.20211 0.02863 -3.11198 3.01832 -0.12229 0.00186 3.13999 -0.00184 3.13980 3.13956 0.01074 -0.00425 3.13914 -3.13346 0.00654 -0.00423 3.13556 0.00523 -3.13735 3.11602 -0.02656 -2.09100 2.05955 -0.01480 1.08132 -1.05132 -3.12567 1.39760 -2.83133 -0.78333 -2.81209 -0.75784 1.29016 -0.74732 1.30693 -2.92825 -0.00124 -3.13999 3.13010 -0.00866 0.00132 -3.13867 3.13930 -0.00069 0.00003 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-0.00034 0.00128 -0.00147 -0.00004 -0.00014 0.00027 0.00017 -0.00005 0.00001 0.00003 -0.00035 -0.00029 -0.00027 -0.00109 -0.00101 -0.00125 -0.00098 -0.00089 -0.00114 -0.00080 -0.00071 -0.00096 0.00007 0.00057 -0.00027 0.00022 0.00018 0.00031 -0.00045 -0.00032 3.40814 3.55809 2.40925 2.80843 2.64184 2.65827 2.75693 2.63714 1.95605 2.65240 2.53942 2.58336 2.57803 2.57992 2.58350 2.63792 2.76598 1.92765 2.92547 2.08776 2.08877 2.08886 2.09525 2.71122 2.68392 2.05723 2.06647 2.08034 2.07564 2.07567 2.09177 2.09209 2.08254 1.74547 2.25579 2.18207 1.84405 2.09950 2.02870 2.14568 1.81251 1.96944 2.07577 2.12036 2.08329 2.07914 1.99944 1.84915 1.90830 1.91045 1.90312 1.89023 1.97619 1.85493 1.94757 1.89307 1.90542 1.88313 2.25700 1.84266 2.18347 1.93371 2.31732 2.03215 1.99185 2.11702 2.17431 2.09898 2.10125 2.08295 2.14714 2.14215 1.99390 2.22253 2.03572 2.02492 1.83488 1.91559 1.91591 1.93974 1.93979 1.91641 1.94983 1.94990 1.87043 1.89949 1.89715 1.89552 0.00058 -3.13928 3.13825 1.05071 -1.05716 -0.91541 -3.02321 1.22642 2.28832 0.18053 -1.85302 0.06411 -3.08870 -3.13033 0.00005 3.09277 -0.04893 0.00115 -3.14056 2.04504 -0.03142 -2.08001 -0.95457 -3.03104 1.20356 0.02822 -3.11229 3.01800 -0.12251 0.00180 3.13933 -0.00182 3.13989 3.13966 0.01126 -0.00558 3.14058 -3.13367 0.00620 -0.00295 3.13410 0.00519 -3.13749 3.11628 -0.02639 -2.09105 2.05956 -0.01477 1.08097 -1.05161 -3.12594 1.39651 -2.83234 -0.78458 -2.81307 -0.75873 1.28902 -0.74812 1.30621 -2.92921 -0.00116 -3.13943 3.12982 -0.00844 0.00151 -3.13837 3.13886 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.006407 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.067217e-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 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 16 17 17 17 18 18 18 14 17 15 9 11 13 10 15 24 12 13 11 16 14 16 15 18 26 10 19 20 21 22 12 14 23 25 27 28 29 30 31 32 1.8035 1.8829 1.2749 1.4861 1.3981 1.4067 1.4589 1.3955 1.035 1.4036 1.3438 1.367 1.3642 1.3652 1.3671 1.3959 1.4637 1.02 1.5482 1.1048 1.1053 1.1054 1.1087 1.4348 1.4202 1.0886 1.0935 1.1009 1.0984 1.0984 1.1069 1.1071 1.102 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 14 9 9 11 10 10 15 12 11 14 15 15 18 3 3 3 10 10 19 4 4 4 9 9 21 3 3 6 5 5 11 3 3 5 1 1 7 2 2 4 6 6 7 1 1 1 27 27 28 8 8 8 30 30 31 1 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 11 13 13 15 24 24 13 16 16 18 26 26 10 19 20 19 20 20 9 21 22 21 22 22 6 12 12 11 14 14 5 23 23 7 12 12 4 8 8 7 25 25 27 28 29 28 29 29 30 31 32 31 32 32 100.0109 129.2549 125.0176 105.6556 120.2923 116.2209 122.9527 103.8485 112.8469 118.9308 121.4837 119.3767 119.1165 114.5581 105.9438 109.3564 109.4616 109.0319 108.2977 113.2242 106.2767 111.5816 108.4662 109.1738 107.906 129.3273 105.5735 125.0961 110.7934 132.7719 116.4344 114.1289 121.3028 124.5683 120.2647 120.387 119.3483 123.0175 122.7367 114.2458 127.3403 116.6343 116.0253 105.1266 109.7565 109.7733 111.1402 111.1434 109.8026 111.7173 111.7222 107.1717 108.8346 108.693 108.604 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 14 14 14 11 11 11 13 13 13 9 9 13 13 9 9 11 11 15 15 15 24 24 24 10 10 24 24 13 13 12 12 16 16 11 11 16 16 14 14 18 18 26 26 15 15 15 26 26 26 3 3 3 19 19 19 20 20 20 3 3 6 6 5 5 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 14 14 17 17 17 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 15 15 15 15 12 12 13 13 11 11 16 16 14 14 16 16 15 15 15 15 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 7 12 27 28 29 10 19 20 10 19 20 6 12 6 12 5 23 5 23 9 21 22 9 21 22 2 8 2 8 11 14 3 23 3 12 7 25 1 12 6 25 2 4 2 4 30 31 32 30 31 32 4 21 22 4 21 22 4 21 22 5 14 5 14 1 7 1 0.0232 -179.8846 179.8099 60.2028 -60.5705 -52.3868 -173.1514 70.3332 131.1489 10.3844 -106.1311 3.6346 -176.987 -179.3721 0.0063 177.2218 -2.7806 0.0645 -179.9379 117.0917 -1.8784 -119.2613 -54.7711 -173.7413 68.8758 1.6404 -178.3032 172.9368 -7.0068 0.1063 179.9081 -0.1053 179.8972 179.8833 0.6151 -0.2436 179.8597 -179.5339 0.3748 -0.2426 179.6546 0.2995 -179.7567 178.5347 -1.5215 -119.8053 118.0036 -0.848 61.955 -60.2361 -179.0877 80.0768 -162.2234 -44.8813 -161.121 -43.4212 73.9209 -42.8185 74.8813 -167.7766 -0.0709 -179.9084 179.3414 -0.4961 0.0759 -179.8327 179.8689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:18,17,10,9,16,13,12,11,14,15,8,4,6,7,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,17.1/rA:32SO1NNN2N2N2NCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s6;s5s11;s3s5;s1s7s12;s2s4s8;s6s7;s1;s8;s9;s9;s10;s10;s13;s4;s16;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.374784 0.000000 4.985022 4.739797 0.000000 7.428853 2.321560 3.337097 0.000000 3.270316 7.036735 2.303623 5.459508 0.000000 4.584519 5.103649 2.516597 3.208306 3.645080 0.000000 2.688077 7.546792 4.113664 5.545401 3.758228 2.446929 0.000000 9.035132 2.315275 5.279928 2.395438 7.432849 4.458776 6.737868 0.000000 6.436051 3.392156 1.473336 2.529922 3.718273 3.180916 5.274437 4.375101 0.000000 7.099257 2.751699 2.506882 1.480266 4.621482 3.502076 5.701492 3.721543 1.545349 0.000000 4.047578 5.335709 1.395993 3.555071 2.332630 1.375125 2.743224 5.266667 2.569443 3.246619 0.000000 2.722815 6.736041 2.270361 4.930926 1.400464 2.492870 2.396905 6.702078 3.713448 4.462102 1.451215 0.000000 4.558132 5.974781 1.430666 4.661377 1.339941 3.615755 4.521556 6.696045 2.596100 3.613693 2.259515 2.187542 0.000000 1.737391 7.712488 3.586156 5.764018 2.589199 2.847148 1.349752 7.299733 4.957998 5.566336 2.435609 1.414161 3.588406 0.000000 8.610867 1.224093 4.345110 1.427890 6.593443 4.183682 6.598743 1.410180 3.242230 2.464131 4.647150 6.082056 5.698128 6.908326 0.000000 3.967821 6.345876 3.646644 4.389270 4.105644 1.354001 1.382771 5.380373 4.505364 4.789980 2.287598 2.730246 4.472995 2.353080 5.340209 0.000000 1.799484 10.383225 6.376609 8.349523 4.972205 5.324526 2.933471 9.668408 7.754538 8.291115 5.213619 4.140764 6.193282 2.797562 9.481920 4.302747 0.000000 10.473197 2.791149 6.613091 3.736467 8.819349 5.889072 8.142564 1.480863 5.567950 4.935554 6.687432 8.130459 8.012616 8.735877 2.472133 6.772205 11.073592 0.000000 7.019011 3.739111 2.115790 3.408491 3.999177 4.232316 6.177794 5.165921 1.113928 2.192685 3.438270 4.345603 2.699955 5.691551 3.924705 5.525590 8.473455 6.207064 0.000000 6.783424 3.068969 2.122267 2.610206 4.327367 3.133987 5.358415 3.853640 1.119437 2.199507 2.857650 4.119821 3.335405 5.226755 2.915351 4.445937 7.970896 4.956843 1.784401 0.000000 8.122710 2.403548 3.385134 2.122852 5.453635 4.601791 6.817022 3.988215 2.181558 1.120112 4.306150 5.469013 4.313009 6.635481 2.594462 5.901122 9.373363 4.953148 2.331736 2.750767 0.000000 6.677344 3.745863 2.594770 2.104421 4.304408 3.593624 5.482930 4.491662 2.207640 1.114094 3.204917 4.194103 3.444797 5.256236 3.347036 4.737493 7.887280 5.767624 2.776683 3.087751 1.795072 0.000000 5.424677 6.171960 2.202378 5.161822 2.159326 4.610899 5.598862 7.227750 2.894148 3.908131 3.289292 3.241084 1.082572 4.619551 6.098659 5.538393 7.128996 8.460458 2.560282 3.705687 4.353511 3.770685 0.000000 6.700479 3.184035 3.181581 1.029247 5.114282 2.349902 4.635785 2.585454 2.798900 2.113976 2.988688 4.355604 4.541370 5.003150 2.115863 3.426853 7.485410 4.056003 3.844990 2.797256 3.013513 2.469179 5.231609 0.000000 4.798818 6.566724 4.588183 4.680244 5.207758 2.102974 2.110854 5.223886 5.248777 5.370679 3.293740 3.831774 5.527214 3.324538 5.467965 1.102489 4.780409 6.527915 6.318057 5.054207 6.449440 5.385942 6.578446 3.660843 0.000000 8.723860 3.197116 5.447108 2.573265 7.447099 4.209364 6.304879 1.017043 4.771444 4.036910 5.196810 6.574542 6.862155 7.003301 2.108129 4.938258 9.205777 2.119169 5.684491 4.345616 4.479735 4.610172 7.504567 2.434876 4.635591 0.000000 2.379293 11.417995 7.271409 9.385253 5.648315 6.388671 4.023102 10.756263 8.687066 9.255997 6.184636 5.004748 6.935232 3.749050 10.539532 5.396950 1.097345 12.165521 9.343097 8.942268 10.319835 8.808965 7.798929 8.542082 5.869651 10.298070 0.000000 2.434328 10.270475 6.533407 8.129477 5.345333 5.243076 2.865618 9.419745 7.849988 8.185761 5.303578 4.389949 6.490074 3.030217 9.296756 4.134148 1.098821 10.828654 8.648271 8.101520 9.277841 7.711338 7.462537 7.232095 4.472596 8.865171 1.786678 0.000000 2.434292 10.325990 6.522652 8.393189 5.341350 5.239141 2.858815 9.479981 7.834219 8.451211 5.296085 4.384908 6.483429 3.025167 9.410103 4.129434 1.098973 10.828930 8.592262 7.895516 9.549379 8.181465 7.455677 7.489057 4.468986 9.021430 1.786549 1.767705 0.000000 10.692200 3.709336 7.129281 4.493798 9.264316 6.142661 8.261247 2.114028 6.191206 5.737348 7.062372 8.477874 8.544780 8.963955 3.317999 6.885398 11.163851 1.102818 6.877547 5.447621 5.869961 6.580513 9.060448 4.619860 6.513818 2.504203 12.258503 10.936595 10.816259 0.000000 11.133319 3.334907 7.322849 4.192698 9.514653 6.575501 8.781527 2.159666 6.275648 5.417857 7.391237 8.822198 8.708909 9.403466 3.043485 7.413968 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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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74103 1.22737 0.97746 1.00743 1.08885 0.81007 1.79100 1.79736 1.80892 0.21161 0.21026 0.20905 0.61090 0.69793 0.83627 0.28186 0.47598 0.86294 1.13241 0.85930 0.96677 0.83481 1.15978 1.17289 1.09003 0.34944 0.33424 0.37886 1.15925 0.83097 0.83210 0.70747 0.98601 0.97080 1.11327 0.08827 0.06620 0.40729 1.15924 0.83110 0.82742 0.73085 0.97386 0.94000 1.17136 0.15412 0.14299 0.45327 1.15981 0.83027 0.88970 0.76319 1.07559 0.96074 0.87174 0.14276 0.06877 0.28160 1.15970 0.83039 0.88041 0.73757 1.13460 0.92227 0.88625 0.25468 -0.06126 0.30820 1.15970 0.83036 0.88013 0.74797 1.01640 1.04444 0.88092 0.03301 0.09945 0.30618 1.15919 0.83120 0.82496 0.71461 0.99763 0.94709 1.15177 0.22095 0.13250 0.41043 1.17433 0.81422 0.73684 0.64530 0.74040 0.96909 0.92375 0.04132 0.19718 0.12255 1.17433 0.81428 0.73095 0.63806 0.94420 0.79951 0.88459 0.19180 0.10705 0.12968 1.17429 0.81411 0.76458 0.27643 0.89373 0.85582 0.83385 0.08895 -0.05944 0.20616 1.17426 0.81395 0.75739 0.36398 0.90383 0.86528 0.85350 -0.04568 0.00604 0.21223 1.17446 0.81416 0.78238 0.43705 0.82126 0.91682 0.81518 0.11209 0.12943 0.21540 1.17433 0.81394 0.75534 0.64824 0.91083 0.90655 0.78864 0.01911 0.09965 0.25264 1.17449 0.81445 0.79489 0.14364 0.84941 0.86223 0.78989 0.08511 0.05263 0.15531 1.17447 0.81422 0.78152 0.47871 0.84233 0.95022 0.75945 0.21289 0.15432 0.20825 1.17418 0.81436 0.72663 0.80872 0.92135 0.85271 0.96806 0.20702 0.12671 0.26502 1.17426 0.81445 0.73153 0.69559 0.79155 0.95327 0.93833 0.09568 0.21547 0.20950 0.50800 0.27423 0.50197 0.23198 0.50074 0.23502 0.50866 0.25512 0.51267 0.21160 0.48552 0.18976 0.51123 0.24549 0.50039 0.20865 0.50578 0.23998 0.50506 0.21317 0.50488 0.21255 0.51337 0.26085 0.51412 0.26381 0.50158 0.22427 0.1756 -2.0606 -0.6951 2.1818 -120.4727 -101.1180 -114.3525 -1.4401 0.3681 3.2195 -8.4916 10.8631 -2.3715 -1.4401 0.3681 3.2195 -0.0235 17.8937 53.6244 -82.9419 -117.6525 -2.4237 -38.5278 4.3541 14.8407 -0.4951 -7335.9504 -1381.0419 -269.7768 -123.0115 42.1944 -107.0983 -18.8407 94.9578 -49.8603 -1493.2908 -1360.9034 -297.3161 4.8516 51.2206 -47.7132 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 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:18,17,10,9,16,13,12,11,14,15,8,4,6,7,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,17.1/rA:32SO1NNN2N2N2NCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s6;s5s11;s3s5;s1s7s12;s2s4s8;s6s7;s1;s8;s9;s9;s10;s10;s13;s4;s16;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.668489 0.000000 5.051138 5.162935 0.000000 7.355778 2.347673 3.242506 0.000000 3.327401 7.455146 2.308669 5.411573 0.000000 4.660490 5.177915 2.499128 2.872706 3.647030 0.000000 2.756449 7.601677 4.104551 5.284005 3.766467 2.448013 0.000000 8.963025 2.344943 5.404746 2.344310 7.493552 4.313404 6.492159 0.000000 6.521699 3.934177 1.486135 2.511310 3.722423 3.206901 5.299676 4.662074 0.000000 7.227730 2.832694 2.553018 1.458945 4.763737 3.327868 5.623793 3.705030 1.548166 0.000000 4.110584 5.605938 1.398054 3.367982 2.336342 1.367006 2.729723 5.255661 2.606256 3.221734 0.000000 2.803738 7.017433 2.256168 4.784131 1.403569 2.486516 2.404445 6.656127 3.718793 4.500666 1.434803 0.000000 4.614047 6.441877 1.406663 4.619770 1.343800 3.578800 4.501456 6.810610 2.566411 3.750917 2.234870 2.163033 0.000000 1.803485 7.904147 3.580744 5.584125 2.587369 2.857150 1.365176 7.163209 4.979906 5.575792 2.426947 1.420244 3.569890 0.000000 8.669963 1.274904 4.534079 1.395474 6.758080 4.072369 6.455999 1.395914 3.567740 2.475833 4.700951 6.131106 5.904995 6.879102 0.000000 4.025241 6.348934 3.634946 4.075584 4.104309 1.364242 1.367136 5.130633 4.538847 4.644360 2.275533 2.722945 4.440691 2.353402 5.163105 0.000000 1.882908 10.468271 6.404395 8.132966 5.052417 5.306048 2.898566 9.373351 7.798246 8.298516 5.216015 4.195309 6.248577 2.824628 9.343904 4.244866 0.000000 10.376022 2.855212 6.799745 3.718194 8.925717 5.743076 7.850123 1.463712 5.937892 4.965721 6.699905 8.100439 8.200265 8.581211 2.495033 6.483861 10.705739 0.000000 7.030886 4.435507 2.081169 3.425430 3.925976 4.227410 6.154833 5.555733 1.104817 2.181098 3.425761 4.286565 2.606058 5.650714 4.342429 5.522556 8.468949 6.746418 0.000000 6.898577 3.803928 2.125844 2.646503 4.257503 3.387933 5.534394 4.391583 1.105317 2.175908 2.998579 4.153430 3.186859 5.325070 3.436006 4.694482 8.090137 5.568537 1.791405 0.000000 8.289998 2.293100 3.457642 2.062593 5.663781 4.393918 6.722944 3.860988 2.168568 1.105350 4.284573 5.536925 4.528352 6.660260 2.477101 5.715077 9.398666 4.891733 2.394642 2.592561 0.000000 6.961722 3.585812 2.705281 2.132558 4.597755 3.470809 5.511606 4.357390 2.180285 1.108738 3.267426 4.369554 3.703031 5.400351 3.215217 4.658711 8.044150 5.640523 2.603425 3.081037 1.790167 0.000000 5.479574 6.716990 2.180616 5.178393 2.156619 4.577406 5.585142 7.409682 2.840067 4.091220 3.271418 3.222145 1.088638 4.605952 6.372229 5.511808 7.201192 8.742267 2.430376 3.461743 4.651450 4.059622 0.000000 6.558461 3.283136 3.042140 1.034995 4.988367 1.951926 4.328807 2.566987 2.783268 2.129337 2.745817 4.142859 4.424780 4.762762 2.142385 3.073221 7.207510 4.029483 3.834048 2.885899 2.983587 2.576113 5.167261 0.000000 4.848161 6.432884 4.562802 4.309481 5.197178 2.096312 2.092076 4.862826 5.270604 5.156897 3.270260 3.815979 5.482321 3.320852 5.180314 1.093528 4.695551 6.099012 6.313593 5.333442 6.168248 5.216096 6.538491 3.279159 0.000000 8.296645 3.245311 5.259287 2.499112 7.166943 3.733609 5.717317 1.020042 4.789845 3.956855 4.851885 6.184075 6.653036 6.517524 2.094288 4.350963 8.560809 2.153122 5.790381 4.547715 4.367322 4.505936 7.376056 2.290782 3.955253 0.000000 2.416409 11.534166 7.313252 9.194971 5.741378 6.376422 3.990944 10.472668 8.743209 9.297649 6.196034 5.066078 7.010705 3.771886 10.424127 5.343047 1.100855 11.806498 9.350270 9.053415 10.392142 9.008651 7.895387 8.284613 5.786945 9.661578 0.000000 2.479909 10.212430 6.475007 7.880433 5.346933 5.155399 2.781217 9.054793 7.813239 8.111961 5.228516 4.369155 6.458082 2.998544 9.067918 4.019634 1.098380 10.373016 8.528492 8.182515 9.214949 7.766858 7.445750 6.949389 4.341711 8.220960 1.813970 0.000000 2.480152 10.321991 6.481387 8.031818 5.351188 5.166062 2.786595 9.073371 7.806553 8.337875 5.234634 4.373443 6.463291 3.002218 9.161296 4.029664 1.098399 10.347147 8.554183 7.952045 9.432041 8.219984 7.450667 7.063538 4.353921 8.222843 1.814020 1.797322 0.000000 10.625541 3.619414 7.208229 4.362044 9.281171 6.072535 8.081026 2.137006 6.388835 5.630782 7.056808 8.426491 8.595103 8.851878 3.234765 6.735469 10.891597 1.106928 7.223894 5.850096 5.600560 6.406478 9.155050 4.547374 6.300582 2.570047 11.985908 10.631278 10.428755 0.000000 10.810627 3.604024 7.509822 4.353389 9.568077 6.247647 8.205084 2.137183 6.736106 5.630021 7.298872 8.666291 8.913331 9.036487 3.224498 6.846662 11.004348 1.107079 7.562603 6.477873 5.593129 6.147933 9.502720 4.585179 6.336903 2.560822 12.101124 10.574320 10.667614 1.800600 0.000000 10.963252 2.347091 6.989417 3.902680 9.217379 6.303148 8.551374 2.075903 5.936311 4.920035 7.102229 8.531922 8.358235 9.159775 2.521899 7.194750 11.439438 1.102026 6.601521 5.578405 4.601544 5.631993 8.775742 4.459020 6.929650 3.000360 12.537674 11.127421 11.129184 1.794903 1.794026 0.000000 0.8098947 0.1694917 0.1421773 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= 205 205 205 205 206 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8442 LenP2D= 26976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1189.87181945292 -1189.30299153528 0.568827917639 -1189.88408354310 -0.581092007814 -1190.13429093471 -0.250207391608 -1190.13767124569 -0.003380310980 -1190.16986601454 -0.032194768852 -1190.17124114634 -0.001375131797 -1190.17146350482 -0.000222358487 -1190.17148368747 -0.000020182649 -1190.17148780036 -0.000004112893 -1190.17157557873 -0.000087778367 -1190.17157461009 0.000000968640 -1190.17157604390 -0.000001433807 -1190.17157604796 -0.000000004061 -1190.17157607598 -0.000000028026 -1190.17157607861 -0.000000002630 -1190.17157607878 -0.000000000169 -1190.17157607875 0.000000000033 -1190.17157607879 -0.000000000041 -1190.17157608 19 1.185739498431e+03 -5.577623252593e+03 1.809260709171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91043234e-02 -8.10721226e-01 -2.73485939e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022640383 0.036338258 0.001689436 -0.039403746 0.043695854 0.022176450 0.008394542 0.007275973 0.002751594 -0.004611258 0.001656907 0.009558013 0.007999608 0.004694287 -0.000648241 -0.012503315 0.009852285 0.000232480 -0.014308320 -0.016519137 -0.000164339 -0.013219565 0.008488308 -0.003045628 -0.003924924 0.002273879 0.009604586 -0.011182972 0.000110904 -0.013126524 0.016861295 -0.003966192 -0.001543457 -0.025387392 0.005753984 0.003087751 -0.006479897 -0.022815227 -0.000879127 -0.013270711 -0.000292718 0.000999772 0.043766781 -0.041912987 -0.024606863 0.011760103 -0.002132614 -0.001292840 0.006680335 -0.030734381 -0.003673256 0.003390116 -0.000406970 0.009780008 0.005482171 -0.004261400 -0.002832102 0.002003183 0.004192708 -0.007855917 0.006740635 -0.009740571 0.001315516 -0.000663808 0.000902292 0.006442020 -0.001304082 0.003513326 0.000691098 0.000215895 -0.002493507 -0.000005211 0.001064782 0.005944604 0.000429098 0.006690437 -0.000373129 -0.001849430 0.001670544 0.004114034 0.000270178 -0.001262470 0.000726267 -0.001760400 -0.000973090 0.000409785 0.001999534 -0.001416512 -0.001796036 0.000062609 -0.001624038 -0.000876325 -0.003969394 0.006175291 -0.001622464 -0.003837414 0.043766781 0.012633588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.18848692915 -1190.18851208032 -0.000025151170 -1190.18851173856 0.000000341758 -1190.18851223124 -0.000000492683 -1190.18851226584 -0.000000034594 -1190.18851227554 -0.000000009699 -1190.18851227598 -0.000000000446 -1190.18851227601 -0.000000000030 -1190.18851227604 -0.000000000031 -1190.18851228 9 1.185567508209e+03 -5.567787180681e+03 1.804357786613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.111520 -18.709822 -14.089179 -14.036658 -14.024266 -14.020831 -14.010850 -13.999518 -10.008511 -10.001120 -9.997328 -9.989276 -9.987709 -9.966744 -9.962749 -9.940471 -9.927910 -9.916285 -7.712498 -5.735635 -5.729919 -5.722569 -0.977339 -0.938032 -0.922759 -0.861922 -0.836932 -0.832187 -0.816273 -0.750984 -0.719609 -0.704538 -0.648042 -0.632550 -0.613111 -0.598402 -0.591203 -0.542053 -0.528578 -0.513306 -0.503812 -0.493746 -0.462444 -0.461056 -0.433836 -0.432835 -0.416827 -0.406418 -0.400590 -0.397436 -0.390184 -0.382036 -0.370910 -0.364446 -0.358712 -0.353613 -0.340831 -0.329897 -0.325970 -0.322975 -0.306270 -0.288313 -0.261205 -0.256850 -0.248846 -0.225997 -0.213249 -0.200853 -0.198106 -0.193675 -0.095268 -0.064729 -0.029526 -0.008047 0.021452 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1.294562 1.370857 1.382171 1.424732 1.429057 1.454341 1.513408 1.681436 5.103527 5.123534 5.211310 7.435286 22.338708 22.377962 22.435315 22.479123 22.498682 22.539525 22.555187 22.570993 22.606278 22.696701 31.449193 31.475321 31.497148 31.509016 31.522165 31.540309 41.565865 191.691475 121.096041 29.118473 22.044969 22.045780 22.045652 22.046833 22.047049 22.045516 15.961087 15.953263 15.954923 15.954895 15.955975 15.958125 15.951409 15.958357 15.956235 15.958525 18.392810 17.452910 17.461825 17.472292 1.781712 2.315727 1.855905 1.993356 2.152410 2.155435 1.945622 1.957234 1.831835 1.688758 1.582599 1.656256 1.773944 1.676965 1.660651 1.803421 1.686884 1.456322 1.443777 1.643457 1.232892 1.539594 1.367007 1.312254 1.497240 1.375266 1.365649 1.191683 1.083536 1.154213 1.430002 1.414124 1.532150 1.336046 1.327163 1.364540 1.398415 1.907024 1.921012 2.022194 1.480610 1.706536 1.926432 1.998567 1.817910 2.069616 2.354418 1.762448 1.770657 1.876326 1.947975 1.967382 2.449618 2.248163 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3.731625 3.843052 3.743117 3.852573 3.895605 4.270559 5.102530 13.839206 13.880593 13.875922 29.776500 57.407225 57.396298 57.400969 57.398081 57.408386 57.392732 57.392882 57.401906 57.383641 57.393683 80.072981 80.073243 80.071408 80.071754 80.072358 80.068808 105.846968 495.265839 1.185567508209D+03 PT3979.600S 2018-02-14T22:40:35.000+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 24 25 26 27 28 29 30 31 32 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.353714 -0.278545 -0.161623 -0.384190 -0.044173 -0.052811 0.001424 -0.390319 -0.364982 -0.414452 0.151498 0.095214 -0.218215 -0.369270 0.277956 -0.376386 -0.864748 -0.619630 0.217770 0.266051 0.264244 0.236215 0.275731 0.324721 0.243279 0.290954 0.254244 0.281765 0.282563 0.225778 0.222072 0.274153 0.00000 -14.02083 -14.01085 -13.99952 -10.00851 -10.00112 -9.99733 -9.98928 -9.98771 -9.96674 -9.96275 -9.94047 -9.92791 -9.91629 -7.71250 -5.73563 -5.72992 -5.72257 -0.97734 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11152 -18.70982 -14.08918 -14.03666 -14.02427 -14.02083 -14.01085 -13.99952 -10.00851 -10.00112 -9.99733 -9.98928 -9.98771 -9.96674 -9.96275 -9.94047 -9.92791 -9.91629 -7.71250 -5.73563 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22729 0.97851 1.00695 1.09231 0.84367 1.79031 1.79527 1.80901 0.21209 0.21095 0.20937 0.59611 0.66473 0.83240 0.33649 0.47930 0.88342 1.13250 0.85926 0.96804 0.85417 1.11346 1.17596 1.09902 0.32376 0.38285 0.42733 1.15924 0.83096 0.83329 0.70120 0.98762 0.97529 1.11246 0.09161 0.07139 0.40161 1.15909 0.83125 0.81647 0.71095 0.97620 0.95704 1.19848 0.13057 0.14579 0.49235 1.15985 0.83021 0.89337 0.77572 1.07844 0.94256 0.87525 0.15968 0.05278 0.28000 1.15969 0.83039 0.87839 0.75105 1.13143 0.92124 0.89467 0.28089 -0.05308 0.31227 1.15971 0.83036 0.88108 0.74889 1.00227 1.05876 0.87921 -0.00287 0.13087 0.30613 1.15909 0.83132 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0.50572 0.24883 0.50507 0.21190 0.50512 0.21213 0.51236 0.27019 0.51228 0.26954 0.50266 0.21923 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 29 30 31 32 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.290734 -0.336338 -0.164667 -0.418187 -0.047877 -0.106943 0.005565 -0.405167 -0.333319 -0.375756 0.197117 0.110675 -0.220151 -0.356219 0.305498 -0.372219 -0.822529 -0.605189 0.207535 0.253724 0.269112 0.220403 0.274215 0.363568 0.247488 0.293934 0.245450 0.283035 0.282750 0.217459 0.218185 0.278112 0.00000 7.10844612e-01 -7.49852202e-01 1.90821703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8068 -1.9059 0.4850 2.6706 -134.6420 -97.6419 -114.5826 -3.4034 -4.6717 2.1029 -19.0198 17.9803 1.0395 -3.4034 -4.6717 2.1029 58.3177 18.6192 56.3928 -78.7982 -113.2082 18.6786 -36.9860 4.4661 21.2050 2.6490 -7796.6555 -1535.1801 -229.6480 -205.4789 -78.4980 -128.3192 -50.0973 68.9625 -77.8206 -1479.5290 -1350.9091 -324.8739 -5.3006 24.7161 -59.6551 0 -1190.1885123 6.73E-9 2.916E-5 -14.1407752,13.367902,0.7728732,-2.53037,-3.4732883,1.5634654 C01 [X(C10H14N6O1S1)] 0.7108446 -0.7498522 0.1908217 @ 0.000034255 -0.000019766 -0.000008190 -0.000042182 0.000018919 0.000006510 0.000006353 -0.000037192 -0.000006611 0.000023831 0.000073601 -0.000009442 0.000004997 0.000008192 0.000010022 -0.000072384 -0.000024397 -0.000046235 -0.000015849 -0.000035374 -0.000062236 -0.000050564 -0.000022091 0.000016108 -0.000043496 0.000016923 -0.000024533 0.000019354 -0.000045684 0.000030366 0.000070162 0.000042271 0.000019659 -0.000062017 -0.000021849 -0.000006676 0.000035169 0.000022568 -0.000008906 0.000004309 0.000039951 0.000020034 0.000020322 -0.000020172 -0.000016866 -0.000005408 0.000000478 0.000149704 -0.000015017 0.000019284 0.000006447 0.000000441 0.000007617 0.000010987 -0.000002131 -0.000003140 -0.000002143 0.000025005 -0.000009169 0.000007949 -0.000005134 0.000001719 -0.000003506 -0.000005039 0.000003401 -0.000010804 -0.000013548 -0.000001939 -0.000003115 0.000043414 -0.000025958 -0.000000721 0.000003908 0.000003732 -0.000053197 0.000023768 0.000012253 -0.000002091 0.000005283 -0.000006150 -0.000001239 0.000000123 -0.000001494 -0.000000167 0.000000664 -0.000000793 -0.000000784 0.000003028 -0.000001873 -0.000006491 0.000000518 -0.000001826 -0.000001136 0.000007866 0.000007961 -0.000002698 252.21159999999986 AuxInfo=1/0/N:18,17,10,9,16,13,12,11,14,15,8,4,6,7,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,17.1/rA:32SO1NNN2N2N2NCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s6;s5s11;s3s5;s1s7s12;s2s4s8;s6s7;s1;s8;s9;s9;s10;s10;s13;s4;s16;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000253841 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14N6OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.21159999999986 0 1 AuxInfo=1/0/N:18,17,10,9,16,13,12,11,14,15,8,4,6,7,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,17.1/rA:32SO1NNN2N2N2NCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s6;s5s11;s3s5;s1s7s12;s2s4s8;s6s7;s1;s8;s9;s9;s10;s10;s13;s4;s16;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5752.inp" -scrdir="/scratch/" chk=000253841-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 000253841 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 32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000138 0.000033 0.040297 0.012485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.334812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.6733301736 216 500 216 70 70 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 32 32 32 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 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:18,17,10,9,16,13,12,11,14,15,8,4,6,7,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,17.1/rA:32SO1NNN2N2N2NCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s6;s5s11;s3s5;s1s7s12;s2s4s8;s6s7;s1;s8;s9;s9;s10;s10;s13;s4;s16;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.668489 0.000000 5.051139 5.162934 0.000000 7.355778 2.347673 3.242506 0.000000 3.327402 7.455145 2.308669 5.411572 0.000000 4.660491 5.177915 2.499129 2.872706 3.647030 0.000000 2.756449 7.601677 4.104552 5.284005 3.766467 2.448013 0.000000 8.963025 2.344943 5.404746 2.344310 7.493552 4.313403 6.492160 0.000000 6.521700 3.934177 1.486135 2.511310 3.722423 3.206902 5.299676 4.662074 0.000000 7.227730 2.832693 2.553018 1.458945 4.763737 3.327868 5.623793 3.705030 1.548166 0.000000 4.110584 5.605937 1.398054 3.367982 2.336342 1.367006 2.729724 5.255660 2.606256 3.221733 0.000000 2.803738 7.017433 2.256169 4.784131 1.403569 2.486516 2.404446 6.656127 3.718793 4.500667 1.434804 0.000000 4.614047 6.441876 1.406662 4.619769 1.343800 3.578800 4.501456 6.810610 2.566411 3.750917 2.234870 2.163032 0.000000 1.803485 7.904146 3.580744 5.584125 2.587369 2.857151 1.365177 7.163209 4.979906 5.575792 2.426948 1.420244 3.569889 0.000000 8.669964 1.274904 4.534079 1.395474 6.758080 4.072370 6.455999 1.395914 3.567740 2.475832 4.700951 6.131107 5.904995 6.879102 0.000000 4.025242 6.348934 3.634947 4.075584 4.104309 1.364241 1.367137 5.130633 4.538847 4.644360 2.275533 2.722945 4.440691 2.353403 5.163105 0.000000 1.882908 10.468271 6.404395 8.132966 5.052418 5.306048 2.898566 9.373351 7.798247 8.298516 5.216016 4.195309 6.248577 2.824628 9.343905 4.244866 0.000000 10.376023 2.855213 6.799746 3.718194 8.925717 5.743076 7.850123 1.463712 5.937892 4.965720 6.699904 8.100439 8.200264 8.581211 2.495033 6.483861 10.705739 0.000000 7.030887 4.435506 2.081168 3.425430 3.925976 4.227411 6.154834 5.555733 1.104816 2.181099 3.425761 4.286565 2.606057 5.650714 4.342429 5.522556 8.468948 6.746419 0.000000 6.898577 3.803928 2.125844 2.646503 4.257503 3.387933 5.534394 4.391583 1.105316 2.175908 2.998578 4.153430 3.186859 5.325069 3.436005 4.694482 8.090137 5.568537 1.791404 0.000000 8.289999 2.293099 3.457642 2.062594 5.663781 4.393919 6.722944 3.860987 2.168568 1.105350 4.284572 5.536926 4.528352 6.660260 2.477101 5.715077 9.398667 4.891733 2.394643 2.592561 0.000000 6.961722 3.585812 2.705281 2.132558 4.597754 3.470809 5.511606 4.357390 2.180285 1.108738 3.267425 4.369554 3.703030 5.400351 3.215217 4.658711 8.044149 5.640523 2.603426 3.081037 1.790168 0.000000 5.479574 6.716990 2.180617 5.178394 2.156619 4.577407 5.585143 7.409683 2.840068 4.091221 3.271418 3.222145 1.088638 4.605952 6.372230 5.511809 7.201192 8.742267 2.430377 3.461744 4.651451 4.059622 0.000000 6.558462 3.283135 3.042140 1.034994 4.988367 1.951927 4.328808 2.566987 2.783268 2.129336 2.745817 4.142860 4.424779 4.762763 2.142385 3.073221 7.207510 4.029482 3.834048 2.885899 2.983587 2.576113 5.167261 0.000000 4.848161 6.432883 4.562802 4.309480 5.197178 2.096311 2.092077 4.862825 5.270605 5.156897 3.270260 3.815979 5.482321 3.320853 5.180314 1.093528 4.695552 6.099011 6.313593 5.333441 6.168248 5.216095 6.538491 3.279159 0.000000 8.296645 3.245311 5.259287 2.499112 7.166944 3.733609 5.717318 1.020042 4.789846 3.956855 4.851885 6.184076 6.653036 6.517524 2.094288 4.350963 8.560810 2.153121 5.790382 4.547715 4.367323 4.505937 7.376057 2.290783 3.955253 0.000000 2.416409 11.534166 7.313252 9.194971 5.741379 6.376422 3.990944 10.472668 8.743210 9.297649 6.196035 5.066078 7.010705 3.771886 10.424127 5.343047 1.100855 11.806498 9.350270 9.053415 10.392143 9.008650 7.895387 8.284614 5.786945 9.661578 0.000000 2.479908 10.212430 6.475007 7.880433 5.346933 5.155399 2.781216 9.054793 7.813239 8.111961 5.228516 4.369155 6.458082 2.998545 9.067919 4.019634 1.098380 10.373016 8.528492 8.182514 9.214950 7.766857 7.445750 6.949390 4.341712 8.220961 1.813969 0.000000 2.480152 10.321991 6.481387 8.031817 5.351189 5.166062 2.786595 9.073370 7.806553 8.337875 5.234634 4.373442 6.463290 3.002218 9.161296 4.029663 1.098398 10.347146 8.554182 7.952044 9.432041 8.219984 7.450666 7.063539 4.353921 8.222843 1.814020 1.797322 0.000000 10.625541 3.619414 7.208229 4.362044 9.281171 6.072535 8.081027 2.137006 6.388834 5.630781 7.056807 8.426492 8.595102 8.851878 3.234765 6.735469 10.891597 1.106928 7.223893 5.850096 5.600560 6.406478 9.155050 4.547373 6.300582 2.570047 11.985908 10.631278 10.428754 0.000000 10.810627 3.604024 7.509823 4.353389 9.568077 6.247647 8.205085 2.137183 6.736106 5.630020 7.298871 8.666291 8.913331 9.036488 3.224498 6.846662 11.004348 1.107079 7.562603 6.477873 5.593129 6.147932 9.502720 4.585179 6.336903 2.560822 12.101125 10.574320 10.667615 1.800601 0.000000 10.963253 2.347091 6.989417 3.902679 9.217379 6.303148 8.551375 2.075903 5.936311 4.920034 7.102229 8.531922 8.358235 9.159775 2.521898 7.194750 11.439438 1.102027 6.601521 5.578405 4.601544 5.631993 8.775742 4.459019 6.929649 3.000360 12.537674 11.127421 11.129184 1.794903 1.794026 0.000000 C10H14N6OS 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 0 0 0 0 252.21159999999986 AuxInfo=1/0/N:18,17,10,9,16,13,12,11,14,15,8,4,6,7,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,17.1/rA:32SO1NNN2N2N2NCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s6;s5s11;s3s5;s1s7s12;s2s4s8;s6s7;s1;s8;s9;s9;s10;s10;s13;s4;s16;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8098946 0.1694917 0.1421773 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= 9870 NPrTT= 49874 LenC2= 8442 LenP2D= 26976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1189.88464715197 -1189.27659107881 0.608056073154 -1189.82595220028 -0.549361121464 -1190.14891243555 -0.322960235271 -1190.15798148894 -0.009069053391 -1190.18625758963 -0.028276100690 -1190.18801832049 -0.001760730855 -1190.18840363379 -0.000385313308 -1190.18846347848 -0.000059844682 -1190.18848811533 -0.000024636855 -1190.18850977750 -0.000021662169 -1190.18851332902 -0.000003551518 -1190.18853958065 -0.000026251638 -1190.18853919794 0.000000382716 -1190.18853987864 -0.000000680705 -1190.18853996417 -0.000000085525 -1190.18854000005 -0.000000035881 -1190.18854000168 -0.000000001629 -1190.18854000174 -0.000000000059 -1190.18854000178 -0.000000000044 -1190.18854000178 0.000000000001 -1190.18854000 21 1.185567365050e+03 -5.567786703309e+03 1.804357468084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753448. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 5.27D+02 1.58D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 2.61D+02 2.71D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 1.32D+00 1.73D-01. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 5.87D-04 2.51D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.79D-07 1.08D-04. 13 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 3.75D-11 7.07D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 3.55D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.172 13.883 193.558 -6.803 0.164 87.622 451.004 30.214 389.256 -14.515 -1.755 137.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2021.500S 2018-02-14T22:49:10.000+01:00 -88.11152 -18.70982 -14.08919 -14.03666 -14.02427 -14.02084 -14.01084 -13.99952 -10.00851 -10.00114 -9.99734 -9.98929 -9.98771 -9.96674 -9.96275 -9.94047 -9.92791 -9.91628 -7.71250 -5.73564 -5.72992 -5.72257 -0.97735 -0.93803 -0.92276 -0.86193 -0.83693 -0.83219 -0.81627 -0.75099 -0.71961 -0.70454 -0.64804 -0.63255 -0.61311 -0.59841 -0.59120 -0.54205 -0.52858 -0.51331 -0.50381 -0.49375 -0.46245 -0.46106 -0.43384 -0.43284 -0.41683 -0.40642 -0.40059 -0.39744 -0.39018 -0.38204 -0.37091 -0.36445 -0.35871 -0.35361 -0.34083 -0.32990 -0.32597 -0.32297 -0.30627 -0.28832 -0.26121 -0.25686 -0.24885 -0.22600 -0.21325 -0.20085 -0.19810 -0.19367 -0.09527 -0.06473 -0.02953 -0.00804 0.02144 0.02515 0.05151 0.06630 0.06942 0.07629 0.08570 0.09782 0.10005 0.10775 0.11632 0.11869 0.12771 0.13847 0.14987 0.15213 0.15562 0.15895 0.16252 0.17447 0.18144 0.18661 0.18766 0.20086 0.21139 0.21353 0.22567 0.22907 0.23345 0.23951 0.24270 0.24397 0.25595 0.25814 0.26529 0.27173 0.28106 0.28342 0.29381 0.29915 0.30133 0.31090 0.31279 0.31471 0.34277 0.34523 0.35070 0.35767 0.36695 0.37537 0.38388 0.40220 0.40611 0.41841 0.42649 0.43801 0.45081 0.45426 0.47105 0.47881 0.49435 0.50819 0.51865 0.52098 0.54541 0.56062 0.56465 0.57422 0.58410 0.60174 0.60522 0.62321 0.62869 0.64346 0.65436 0.67259 0.69499 0.69956 0.71251 0.73553 0.76813 0.79313 0.79940 0.81229 0.83749 0.83856 0.85346 0.85813 0.88048 0.88836 0.89360 0.90686 0.94423 0.95944 0.97198 1.00659 1.00831 1.03658 1.05783 1.06179 1.06253 1.07824 1.08472 1.09261 1.10871 1.12167 1.15635 1.17320 1.19043 1.20543 1.22384 1.27313 1.29456 1.37085 1.38217 1.42473 1.42904 1.45435 1.51337 1.68143 5.10351 5.12353 5.21132 7.43528 22.33870 22.37797 22.43531 22.47912 22.49868 22.53953 22.55518 22.57098 22.60627 22.69669 31.44918 31.47533 31.49714 31.50901 31.52217 31.54030 41.56587 191.69147 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 29 30 31 32 S O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.290646 -0.336381 -0.164652 -0.418243 -0.047897 -0.106878 0.005632 -0.405181 -0.333204 -0.375629 0.196929 0.110701 -0.220135 -0.356285 0.305592 -0.372114 -0.822493 -0.605162 0.207492 0.253703 0.269053 0.220399 0.274219 0.363559 0.247465 0.293922 0.245444 0.283034 0.282750 0.217453 0.218175 0.278088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N N N N N C C C C C C C C C C 0.290646 -0.336381 -0.164652 -0.054684 -0.047897 -0.106878 0.005632 -0.111259 0.127991 0.113823 0.196929 0.110701 0.054084 -0.356285 0.305592 -0.124650 -0.011266 0.108554 0.00000 -6.71618893e-01 -7.59109487e-01 -2.76759521e-01 2.54171787e+02 1.38831429e+01 1.93558141e+02 -6.80296877e+00 1.64075300e-01 8.76224251e+01 -2.0521 -0.0012 -0.0009 0.0010 3.0503 8.1944 19.4903 42.3475 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