Gaussian 09 GINC-KIMIK2033 CBGUSER 000289212 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.22359999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27SO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3;s1s6;s3;s1s3s4;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1849.inp" -scrdir="/scratch/" chk=000289212.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 000289212 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 9 5 6 8 9 5 9 7 10 11 12 13 14 19 15 20 16 21 17 22 15 23 24 18 25 18 26 27 1.7467 1.7922 1.1968 1.4313 1.4514 1.4059 1.3141 1.3029 1.4143 1.4007 1.3887 1.4042 1.4021 1.3971 1.0888 1.3992 1.0899 1.3966 1.0896 1.3974 1.0931 1.4032 1.0914 1.0893 1.3993 1.0901 1.3988 1.0909 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 5 2 3 3 7 1 1 6 3 3 12 1 1 3 6 6 14 7 7 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 8 9 9 9 4 7 10 10 6 11 11 12 13 13 3 4 4 14 19 19 15 20 20 16 21 21 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 27 27 92.6993 121.8676 114.3473 123.6614 144.2872 122.508 112.8761 126.6499 120.4619 110.9797 127.7225 121.2956 119.2442 119.3838 121.372 109.0915 118.4229 131.7152 117.9208 121.1253 120.9516 118.1993 121.0637 120.7369 118.8669 120.629 120.5009 118.8528 120.835 120.2911 121.4145 119.2098 119.3756 120.7038 119.6688 119.6271 120.3619 119.6611 119.9753 120.4034 119.4798 120.1158 120.1395 119.9335 119.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 8 8 9 9 6 6 9 9 6 6 8 8 9 5 5 3 3 10 10 3 3 7 7 1 1 6 6 3 3 13 13 3 3 12 12 6 6 19 19 7 7 20 20 8 8 21 21 8 8 22 22 10 10 23 23 12 12 25 25 13 13 26 26 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 9 9 6 6 6 6 8 8 8 8 9 9 9 9 5 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 11 3 4 7 10 7 10 12 13 12 13 1 4 1 4 2 1 3 1 11 1 11 14 19 14 19 15 20 15 20 16 21 16 21 17 22 17 22 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 27 17 27 16 27 16 27 0.4265 179.8907 -0.7082 170.4049 -176.6291 4.6396 -0.5332 -179.2645 58.2856 -121.6716 -117.4403 62.6025 0.8243 -168.689 176.8405 7.3273 -32.691 156.0061 -35.272 -0.0342 -179.5382 178.7849 -0.7191 179.2518 -0.2052 0.6079 -178.8491 -179.1294 0.7537 0.2852 -179.8318 -179.333 1.3193 0.6234 -178.7244 179.5849 -2.0806 -0.3714 177.9631 -0.0966 -179.9915 179.3614 -0.5335 0.2313 -179.9763 -179.6522 0.1403 -0.3244 -179.8612 179.0242 -0.5126 -0.1818 179.456 -178.5256 1.1122 -0.3295 179.8779 179.5652 -0.2273 -0.216 -179.7399 179.3193 -0.2045 0.4743 179.9982 -179.1612 0.3627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7692 LenP2D= 25529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.23D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00977 0.01153 0.01378 0.01690 0.01750 0.01849 0.01885 0.02042 0.02066 0.02072 0.02087 0.02089 0.02090 0.02102 0.02104 0.02110 0.02118 0.02120 0.02132 0.02145 0.02179 0.02564 0.05705 0.15315 0.15835 0.15993 0.15995 0.15999 0.16000 0.16001 0.16039 0.16040 0.16589 0.17811 0.21972 0.22001 0.22028 0.22661 0.23270 0.24368 0.24905 0.24989 0.25094 0.25577 0.27187 0.34298 0.34652 0.34700 0.34771 0.34809 0.34840 0.34867 0.34892 0.34971 0.34999 0.36973 0.37988 0.39943 0.41423 0.41758 0.41840 0.42237 0.44066 0.45212 0.45259 0.45596 0.45799 0.46005 0.46874 0.47519 0.49314 0.54213 0.69141 0.84161 RFO step: Lambda=-1.19419602D-07. 1 2 0.00080747 0.00000030 0.00000021 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.43353 3.49077 2.43367 2.68543 2.75037 2.63680 2.69445 2.50291 2.68353 2.66757 2.65683 2.66766 2.66779 2.66708 2.06654 2.67301 2.06756 2.66994 2.06892 2.66698 2.06699 2.67894 2.06890 2.06850 2.67195 2.06910 2.67361 2.06892 2.06976 1.56963 2.12489 2.02407 2.12963 2.22760 2.01324 1.97380 2.20518 2.10409 1.94201 2.22573 2.11536 2.07608 2.08857 2.11848 1.91525 2.09348 2.27172 2.06425 2.10295 2.11598 2.06468 2.11156 2.10694 2.07841 2.09487 2.10985 2.07850 2.09032 2.11388 2.11351 2.08102 2.08866 2.10443 2.08553 2.09322 2.09692 2.08863 2.09763 2.09769 2.08800 2.09727 2.09623 2.09337 2.09353 -0.00185 -3.12972 0.00006 3.07015 -3.04400 0.08171 -0.00332 3.12238 1.79588 -1.33468 -1.23869 1.91394 0.00180 -3.05871 3.04218 -0.01833 -0.40797 2.53093 -0.69876 0.00321 3.13208 -3.12352 0.00535 -3.13358 0.00673 -0.00895 3.13136 3.12923 -0.01284 0.00259 -3.13948 -3.12767 0.02445 0.00270 -3.12837 3.11527 -0.05921 -0.01501 3.09369 0.00485 -3.13798 -3.13545 0.00491 -0.00671 3.13721 3.13536 -0.00390 0.01001 -3.13209 3.14098 -0.00112 0.01466 3.13372 -3.09358 0.02548 0.00303 -3.14090 -3.13733 0.00193 -0.01028 -3.14033 3.13183 0.00178 -0.00222 3.12782 -3.12116 0.00888 -0.00006 0.00010 -0.00001 0.00000 0.00003 -0.00008 -0.00014 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00008 0.00000 0.00004 0.00005 -0.00001 0.00005 -0.00004 0.00003 -0.00006 0.00003 -0.00005 0.00001 0.00005 -0.00012 -0.00007 0.00018 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00005 -0.00004 -0.00010 -0.00040 -0.00046 0.00010 0.00004 0.00007 -0.00005 -0.00047 -0.00059 -0.00003 0.00006 0.00047 0.00056 -0.00024 -0.00006 -0.00016 -0.00012 -0.00009 -0.00007 -0.00003 0.00011 0.00015 0.00005 0.00009 0.00004 0.00003 -0.00001 -0.00001 -0.00010 -0.00008 0.00002 0.00004 0.00013 0.00005 0.00001 -0.00007 -0.00002 -0.00002 -0.00007 -0.00006 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00005 -0.00004 -0.00003 0.00000 0.00005 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00014 0.00041 -0.00003 0.00002 0.00003 -0.00017 -0.00008 -0.00008 -0.00003 -0.00006 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00008 -0.00006 0.00009 -0.00010 -0.00002 -0.00004 0.00007 0.00008 0.00001 -0.00009 0.00000 -0.00001 0.00001 -0.00009 -0.00007 0.00010 0.00001 -0.00001 0.00001 0.00006 -0.00007 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00096 -0.00037 0.00094 0.00021 -0.00026 -0.00011 0.00000 0.00015 0.00101 0.00121 0.00074 0.00093 -0.00073 0.00012 -0.00047 0.00037 -0.00031 0.00095 0.00003 0.00075 0.00020 0.00061 0.00006 -0.00041 -0.00016 -0.00025 0.00000 -0.00054 -0.00043 0.00010 0.00022 0.00007 0.00005 -0.00013 -0.00015 -0.00021 0.00010 -0.00001 0.00030 0.00029 0.00014 0.00003 -0.00012 -0.00007 -0.00001 -0.00019 -0.00013 0.00008 0.00004 0.00010 0.00006 0.00020 0.00005 -0.00012 -0.00027 -0.00013 -0.00018 0.00002 -0.00004 0.00011 -0.00007 0.00015 -0.00003 -0.00025 -0.00007 -0.00010 0.00008 -0.00029 0.00070 0.00000 -0.00003 0.00013 -0.00019 -0.00018 -0.00009 0.00001 -0.00001 0.00004 -0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00016 -0.00006 0.00013 -0.00005 -0.00003 0.00001 0.00002 0.00011 -0.00005 -0.00006 -0.00006 -0.00001 0.00006 -0.00020 -0.00015 0.00029 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00005 0.00009 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00087 -0.00032 0.00091 0.00011 -0.00066 -0.00057 0.00010 0.00019 0.00108 0.00116 0.00027 0.00034 -0.00075 0.00018 0.00001 0.00094 -0.00055 0.00088 -0.00013 0.00063 0.00012 0.00054 0.00003 -0.00031 -0.00001 -0.00021 0.00009 -0.00050 -0.00039 0.00010 0.00020 -0.00003 -0.00003 -0.00011 -0.00011 -0.00008 0.00015 0.00000 0.00023 0.00026 0.00012 -0.00004 -0.00018 -0.00004 0.00001 -0.00015 -0.00010 0.00005 0.00003 0.00005 0.00002 0.00017 0.00005 -0.00007 -0.00018 -0.00014 -0.00019 0.00000 -0.00005 0.00011 -0.00004 0.00014 -0.00001 -0.00023 -0.00007 -0.00011 0.00004 3.43325 3.49147 2.43367 2.68540 2.75050 2.63661 2.69427 2.50281 2.68354 2.66756 2.65687 2.66764 2.66774 2.66706 2.06654 2.67299 2.06757 2.66993 2.06891 2.66700 2.06699 2.67895 2.06891 2.06850 2.67195 2.06910 2.67360 2.06892 2.06975 1.56959 2.12486 2.02423 2.12957 2.22773 2.01319 1.97377 2.20519 2.10411 1.94212 2.22567 2.11530 2.07602 2.08857 2.11854 1.91505 2.09333 2.27201 2.06426 2.10294 2.11598 2.06473 2.11152 2.10694 2.07839 2.09487 2.10988 2.07846 2.09040 2.11385 2.11350 2.08103 2.08865 2.10441 2.08557 2.09320 2.09691 2.08867 2.09761 2.09770 2.08799 2.09727 2.09624 2.09336 2.09353 -0.00271 -3.13004 0.00097 3.07026 -3.04466 0.08114 -0.00323 3.12257 1.79696 -1.33352 -1.23842 1.91428 0.00105 -3.05853 3.04218 -0.01739 -0.40853 2.53182 -0.69889 0.00384 3.13220 -3.12298 0.00538 -3.13389 0.00673 -0.00916 3.13145 3.12873 -0.01323 0.00269 -3.13928 -3.12770 0.02443 0.00259 -3.12847 3.11519 -0.05906 -0.01501 3.09392 0.00511 -3.13785 -3.13549 0.00473 -0.00675 3.13722 3.13521 -0.00400 0.01006 -3.13207 3.14103 -0.00110 0.01483 3.13378 -3.09365 0.02530 0.00289 -3.14109 -3.13732 0.00188 -0.01017 -3.14037 3.13197 0.00177 -0.00245 3.12775 -3.12127 0.00893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000021 0.002949 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605498e-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 1 1 2 3 3 3 4 4 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 9 5 6 8 9 5 9 7 10 11 12 13 14 19 15 20 16 21 17 22 15 23 24 18 25 18 26 27 1.8169 1.8472 1.2878 1.4211 1.4554 1.3953 1.4258 1.3245 1.4201 1.4116 1.4059 1.4117 1.4117 1.4114 1.0936 1.4145 1.0941 1.4129 1.0948 1.4113 1.0938 1.4176 1.0948 1.0946 1.4139 1.0949 1.4148 1.0948 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 6 6 8 5 2 3 3 7 1 1 6 3 3 12 1 1 3 6 6 14 7 7 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 8 9 9 9 4 7 10 10 6 11 11 12 13 13 3 4 4 14 19 19 15 20 20 16 21 21 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 17 27 27 89.9333 121.7472 115.9705 122.019 127.6322 115.3501 113.0906 126.3478 120.5554 111.2692 127.5247 121.2015 118.9508 119.6664 121.3797 109.736 119.9474 130.1602 118.273 120.4901 121.2368 118.2977 120.9832 120.719 119.0843 120.0273 120.8856 119.0894 119.7664 121.1167 121.0949 119.2335 119.6715 120.575 119.4919 119.9329 120.1446 119.6699 120.1856 120.189 119.6334 120.165 120.1049 119.9414 119.9503 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 8 8 9 9 6 6 9 9 6 6 8 8 9 5 5 3 3 10 10 3 3 7 7 1 1 6 6 3 3 13 13 3 3 12 12 6 6 19 19 7 7 20 20 8 8 21 21 8 8 22 22 10 10 23 23 12 12 25 25 13 13 26 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 9 9 6 6 6 6 8 8 8 8 9 9 9 9 5 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 11 3 4 7 10 7 10 12 13 12 13 1 4 1 4 2 1 3 1 11 1 11 14 19 14 19 15 20 15 20 16 21 16 21 17 22 17 22 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 17 27 17 27 16 27 16 -0.1058 -179.3196 0.0036 175.9068 -174.4083 4.6815 -0.1905 178.8994 102.8961 -76.4718 -70.9717 109.6605 0.1031 -175.2509 174.3038 -1.0502 -23.3752 145.0118 -40.0361 0.184 179.455 -178.9648 0.3063 -179.5408 0.3858 -0.5131 179.4135 179.2918 -0.7356 0.1484 -179.8791 -179.2021 1.4011 0.1545 -179.2423 178.492 -3.3925 -0.8601 177.2554 0.2778 -179.7928 -179.6482 0.2812 -0.3845 179.749 179.6429 -0.2237 0.5735 -179.4558 179.9649 -0.0643 0.8399 179.549 -177.2493 1.4598 0.1737 -179.9604 -179.7555 0.1105 -0.589 -179.9274 179.4404 0.102 -0.1272 179.2111 -178.8294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.22359999999986 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27SO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3;s1s6;s3;s1s3s4;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612432 0.000000 2.614752 3.657593 0.000000 2.670660 2.202176 2.472285 0.000000 3.958455 1.196767 3.361780 1.314128 0.000000 2.611512 5.027922 1.431251 3.651048 4.704767 0.000000 1.746670 5.532981 2.371176 3.810861 5.050442 1.414291 0.000000 4.029205 3.501554 1.451403 3.089537 3.475781 2.519628 3.737904 0.000000 1.792192 3.065364 1.405947 1.302918 2.490980 2.384186 2.560790 2.519006 0.000000 3.951718 6.090161 2.530592 4.947861 5.891199 1.400719 2.443534 3.037101 3.726627 0.000000 2.819128 6.902019 3.677445 5.167959 6.425079 2.443183 1.388698 4.947742 3.940881 2.845888 0.000000 4.924899 4.575830 2.463675 4.075005 4.418455 3.127713 4.409469 1.404207 3.563586 3.235973 5.460262 0.000000 4.800575 2.912051 2.463656 3.417267 3.365433 3.593152 4.725553 1.402137 3.172521 4.070061 5.953045 2.446991 0.000000 4.504838 7.347219 3.760452 6.041444 7.094797 2.397191 2.771976 4.427338 4.762570 1.397085 2.435544 4.552851 5.436634 0.000000 4.069625 7.698841 4.206856 6.137292 7.325321 2.784659 2.392209 5.212656 4.852748 2.442238 1.399216 5.504661 6.239029 1.403223 0.000000 6.259641 5.075008 3.737360 5.081797 5.118131 4.446750 5.773761 2.411650 4.774270 4.360816 6.797098 1.396650 2.808570 5.639029 6.726032 0.000000 6.163009 3.658442 3.737533 4.573786 4.247641 4.784047 6.017551 2.410300 4.491610 5.008077 7.197102 2.807588 1.397357 6.370539 7.336325 2.424898 0.000000 6.786366 4.692472 4.233330 5.291977 5.048649 5.130083 6.458537 2.781956 5.152140 5.128568 7.561403 2.425765 2.426423 6.457313 7.547911 1.399297 1.398769 0.000000 4.781076 6.112921 2.826150 5.287943 6.043828 2.173487 3.436842 2.774688 4.192310 1.088762 3.934586 2.721659 3.692730 2.168384 3.430727 3.599549 4.376657 4.337154 0.000000 3.052858 7.483530 4.534074 5.646703 6.937634 3.435419 2.162979 5.884954 4.524858 3.935826 1.089946 6.444804 6.853853 3.426019 2.169032 7.805540 8.145000 8.562252 5.024508 0.000000 4.807101 5.292087 2.688680 4.366893 4.920893 2.992693 4.144517 2.172082 3.738698 3.018081 5.054881 1.089571 3.433446 4.166288 5.048745 2.163914 3.897048 3.415430 2.677709 6.013600 0.000000 4.581919 2.426676 2.694667 3.211509 3.105363 3.816250 4.728618 2.175338 3.052688 4.472100 5.967710 3.438345 1.093110 5.755344 6.394946 3.901418 2.165268 3.417684 4.277759 6.774917 4.337737 0.000000 5.595303 8.219363 4.668813 7.033606 8.029546 3.388595 3.863250 5.115816 5.772490 2.152021 3.417426 5.060997 6.064542 1.091395 2.159318 5.968359 6.836006 6.792777 2.489749 4.318875 4.668050 6.459031 0.000000 4.968524 8.766094 5.295750 7.174975 8.383467 3.873830 3.382667 6.285035 5.900205 3.421180 2.157128 6.517229 7.299633 2.160283 1.089284 7.701152 8.370489 8.547879 4.320389 2.495482 6.008823 7.443694 2.477086 0.000000 7.052111 6.056251 4.616072 5.962962 6.015531 5.170781 6.474283 3.401804 5.656658 4.927806 7.396613 2.155400 3.898625 6.083408 7.213729 1.090082 3.412036 2.161139 4.123309 8.407159 2.489139 4.991408 6.286780 8.124780 0.000000 6.897497 3.828507 4.615501 5.177936 4.654501 5.680644 6.856903 3.399875 5.227133 5.922200 8.040851 3.898487 2.154805 7.255193 8.203649 3.413868 1.090948 2.162879 5.294820 8.960722 4.987892 2.485664 7.700297 9.227349 4.313181 0.000000 7.870775 5.481658 5.322842 6.280484 5.911588 6.193582 7.536463 3.871468 6.218474 6.100575 8.614176 3.411171 3.411726 7.387839 8.536422 2.160221 2.159659 1.089513 5.233521 9.627286 4.313522 4.314757 7.628639 9.510165 2.487594 2.489684 0.000000 0.5843951 0.3350170 0.2275108 -10.03649 -9.98031 -9.97170 -9.96046 -9.93333 -9.93076 -9.92977 -9.92633 -9.92511 -9.92498 -9.92370 -9.92322 -9.92165 -7.73992 -5.76217 -5.75713 -5.74990 -1.09775 -0.95233 -0.87635 -0.82670 -0.79960 -0.77862 -0.72261 -0.71243 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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 0.74107 1.22729 0.97860 1.00557 1.09622 0.86054 1.79152 1.79636 1.80865 0.21107 0.21029 0.20867 0.62212 0.68572 0.83770 0.32048 0.40661 0.84701 1.13256 0.85900 0.98420 0.88591 1.19807 1.13077 1.03523 0.37775 0.37283 0.23613 1.15915 0.83099 0.81612 0.76397 0.97265 0.95103 1.16679 0.17005 0.06252 0.43660 1.15942 0.83061 0.86381 0.61427 0.95528 1.04880 1.02644 0.00519 0.22874 0.32322 1.16016 0.82981 0.94798 0.75564 0.86134 0.94536 0.98972 0.14998 0.22590 0.11132 1.17434 0.81396 0.76577 0.25280 0.82263 0.93206 0.83983 -0.09926 -0.25659 0.18613 1.17424 0.81388 0.73944 0.68469 0.95807 0.85280 0.84744 0.09136 -0.01885 0.28304 1.17434 0.81405 0.76031 0.34192 0.80264 0.85661 0.93099 -0.07200 0.12449 -0.12629 1.17441 0.81425 0.76990 0.44479 0.88723 0.84518 0.83023 0.06163 0.10583 0.23021 1.17431 0.81408 0.75197 0.51097 0.95314 0.90530 0.78788 0.11949 0.06415 0.23794 1.17433 0.81410 0.75162 0.52176 0.92742 0.93094 0.77930 0.09660 0.03845 0.21822 1.17435 0.81403 0.75480 0.52504 0.91741 0.82222 0.89337 0.12245 0.18272 0.17864 1.17437 0.81400 0.75792 0.53261 0.89942 0.82918 0.89669 0.07027 0.20679 0.17654 1.17438 0.81414 0.75544 0.52147 0.91177 0.94784 0.76120 -0.05039 0.14142 0.24454 1.17438 0.81416 0.75510 0.51956 0.94209 0.91355 0.76692 0.11560 -0.00131 0.24142 1.17438 0.81413 0.75601 0.51934 0.89377 0.82394 0.90528 -0.00129 0.20879 0.11866 1.17439 0.81411 0.75771 0.52069 0.90579 0.81174 0.90289 0.09017 0.12422 0.10917 1.17440 0.81413 0.75756 0.53073 0.91892 0.81547 0.88245 0.14861 0.17252 0.02296 0.51407 0.20996 0.51510 0.23218 0.51565 0.20930 0.50862 0.19558 0.51646 0.24696 0.51707 0.24315 0.51734 0.24379 0.51615 0.23950 0.51757 0.24256 2.5095 -6.2154 0.6581 6.7351 -97.0970 -118.8487 -110.4333 11.2467 -0.2426 -2.4659 11.6960 -10.0557 -1.6403 11.2467 -0.2426 -2.4659 -1.2322 -81.3545 11.7233 23.1333 -59.6876 5.6317 -28.4808 -9.2581 11.7039 -0.8597 -3357.9157 -2162.2500 -356.8091 177.1300 -64.7022 104.0082 96.2947 -107.8619 113.4278 -977.4228 -721.2897 -427.0600 42.2321 -68.6526 57.0955 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 0 246.22359999999986 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27SO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3;s1s6;s3;s1s3s4;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.412051 0.000000 2.664588 3.157112 0.000000 2.758490 2.294331 2.466775 0.000000 4.063942 1.287843 3.185470 1.425843 0.000000 2.681377 4.438686 1.421068 3.671738 4.548413 0.000000 1.816946 5.065925 2.370416 3.880685 5.018881 1.420061 0.000000 4.074873 2.989253 1.455435 3.029399 3.178276 2.512819 3.739631 0.000000 1.847236 2.824019 1.395335 1.324480 2.468497 2.388100 2.589549 2.493738 0.000000 4.035141 5.408125 2.527836 4.960637 5.675959 1.411618 2.459143 3.026751 3.734694 0.000000 2.896526 6.415365 3.690508 5.262909 6.417022 2.462074 1.405934 4.960194 3.988712 2.866067 0.000000 4.797001 3.715351 2.469852 3.419247 3.527311 3.461840 4.598233 1.411664 3.202927 3.880785 5.789052 0.000000 5.023164 3.029444 2.478953 3.955524 3.714021 3.269950 4.554343 1.411733 3.500863 3.440384 5.663104 2.461953 0.000000 4.605802 6.678780 3.773686 6.092451 6.934223 2.423221 2.802154 4.431610 4.796730 1.411359 2.459774 5.225624 4.797418 0.000000 4.165273 7.109941 4.225308 6.221328 7.251162 2.812313 2.421351 5.226497 4.901542 2.463387 1.414497 6.039998 5.749491 1.417636 0.000000 6.184625 4.347035 3.761351 4.556173 4.300391 4.701697 5.934818 2.434755 4.520238 4.864428 7.077950 1.412870 2.833709 6.198740 7.179781 0.000000 6.360891 3.790609 3.765783 4.975290 4.463655 4.557414 5.896818 2.433530 4.737157 4.512955 6.969671 2.833136 1.411305 5.833525 6.929529 2.451065 0.000000 6.853875 4.383853 4.264463 5.226022 4.719076 5.146099 6.482270 2.809178 5.150914 5.127027 7.589433 2.449868 2.449820 6.460925 7.568046 1.413938 1.414814 0.000000 4.856669 5.384448 2.816006 5.262725 5.750122 2.180609 3.451885 2.750135 4.181449 1.093564 3.959601 3.505851 2.903180 2.188280 3.459105 4.224138 3.729851 4.315599 0.000000 3.116768 7.075176 4.551552 5.763462 6.996111 3.456875 2.181160 5.902086 4.582260 3.960168 1.094108 6.699474 6.643860 3.454089 2.186093 8.032031 7.980596 8.595781 5.053694 0.000000 4.519777 4.218338 2.684011 3.293655 3.710289 3.578448 4.478618 2.176748 3.122896 4.152982 5.644319 1.094823 3.449171 5.378812 6.017521 2.186985 3.927875 3.447364 3.991143 6.461762 0.000000 4.925714 3.071317 2.694418 4.200571 3.990920 3.252321 4.402393 2.173164 3.629561 3.420085 5.423224 3.446038 1.093804 4.643695 5.509334 3.926751 2.187166 3.447541 3.044332 6.366128 4.341582 0.000000 5.699440 7.507834 4.682421 7.075558 7.834752 3.416188 3.896935 5.117840 5.804167 2.167902 3.447108 5.837045 5.316201 1.094817 2.178286 6.637666 6.174594 6.784800 2.513218 4.353609 6.061579 5.173588 0.000000 5.063349 8.175702 5.319412 7.269256 8.324500 3.906876 3.415079 6.304529 5.955266 3.450241 2.173346 7.090479 6.781814 2.180930 1.094605 8.200278 7.926704 8.571522 4.359017 2.512306 7.042607 6.502378 2.505794 0.000000 6.896788 5.186060 4.641196 5.194928 4.954443 5.553465 6.718500 3.427746 5.279168 5.708163 7.836176 2.174066 3.928594 6.982191 7.941251 1.094920 3.444052 2.180572 5.082808 8.759299 2.516885 5.021478 7.386142 8.935434 0.000000 7.175132 4.336399 4.647879 5.833805 5.198591 5.338340 6.660817 3.426321 5.604880 5.175550 7.665187 3.927891 2.172188 6.405273 7.541268 3.443631 1.094825 2.181062 4.348712 8.678204 5.022601 2.518059 6.642309 8.491381 4.349672 0.000000 7.942668 5.241086 5.359729 6.215390 5.590484 6.215807 7.565661 3.904433 6.222171 6.104799 8.646724 3.441261 3.440896 7.394577 8.559919 2.178239 2.179124 1.095267 5.219541 9.665088 4.352990 4.353411 7.622256 9.536550 2.511131 2.511781 0.000000 0.6037839 0.3295300 0.2386324 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7712 LenP2D= 25594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.11D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1136.82545781887 -1136.04308061633 0.782377202533 -1136.74383729405 -0.700756677718 -1137.11965370895 -0.375816414893 -1137.14624374191 -0.026590032961 -1137.15666381143 -0.010420069525 -1137.16011234605 -0.003448534615 -1137.16083094124 -0.000718595196 -1137.16090779995 -0.000076858708 -1137.16091806191 -0.000010261962 -1137.16107259542 -0.000154533502 -1137.16107084979 0.000001745621 -1137.16107327751 -0.000002427715 -1137.16107319257 0.000000084939 -1137.16107342594 -0.000000233366 -1137.16107343871 -0.000000012774 -1137.16107343947 -0.000000000757 -1137.16107343957 -0.000000000102 -1137.16107343956 0.000000000011 -1137.16107343959 -0.000000000028 -1137.16107344 20 1.133611091792e+03 -5.350667514957e+03 1.737894367303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.87310487e-01 -2.44532022e+00 2.58903252e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016948354 0.037029779 -0.001403395 -0.054791608 -0.037205997 -0.115618019 0.006274289 -0.003124946 0.002397449 0.037128392 -0.007543683 0.003905204 0.008024716 0.055899722 0.113621632 -0.010658381 0.003186489 0.000037272 -0.007057444 -0.015049978 -0.000281303 0.008489534 0.007349584 -0.001469369 -0.009597098 -0.013450582 -0.002471901 -0.008149275 -0.001506677 -0.000458691 0.010391796 0.003637497 0.000255664 0.005860206 0.001183624 0.003851494 0.004577250 0.004086530 -0.007342008 0.002673484 -0.011848716 0.000103635 0.009011362 -0.005807772 0.000751577 -0.003409964 -0.007039535 0.008903222 -0.007170433 0.001622268 -0.008627578 -0.009805120 -0.004648203 0.000090916 -0.002460133 -0.001307368 -0.000179734 0.002394200 0.001763060 -0.000006609 0.002653772 0.000420925 0.002353032 0.001107943 -0.000724368 0.000542751 0.000034949 -0.002461863 -0.000162250 0.003396139 -0.001328703 0.000241879 -0.000815949 -0.001908730 0.002816374 -0.001511549 0.000486130 -0.002011113 -0.003539432 -0.001708484 0.000159869 0.115618019 0.021912760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.18747609815 -1137.18750029991 -0.000024201760 -1137.18747100344 0.000029296476 -1137.18750210739 -0.000031103953 -1137.18750398414 -0.000001876755 -1137.18750402552 -0.000000041374 -1137.18750403905 -0.000000013532 -1137.18750403982 -0.000000000770 -1137.18750403999 -0.000000000166 -1137.18750404005 -0.000000000066 -1137.18750404005 0.000000000004 -1137.18750404 11 1.132612260096e+03 -5.344923723633e+03 1.735810593945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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-0.000005336 -0.000047833 -0.000005656 -0.000014206 -0.000134668 -0.000112150 -0.000084171 -0.000005731 0.000029158 0.000033376 0.000002861 -0.000050501 -0.000012843 0.000002075 0.000006997 -0.000010449 0.000013075 0.000011854 -0.000000427 -0.000004945 -0.000006407 -0.000006855 0.000010540 0.000023698 0.000014776 -0.000001223 0.000000098 0.000000477 0.000003770 -0.000020688 0.000008428 0.000005108 0.000012271 0.000000135 -0.000006271 -0.000001998 0.000004474 0.000001267 0.000008630 0.000002173 0.000002642 0.000003760 -0.000001103 -0.000001111 -0.000021992 0.000003595 -0.000001845 -0.000001430 0.000008203 -0.000002854 -0.000002200 0.000007064 -0.000001648 0.000005906 0.000002526 0.000001863 -0.000003008 0.000000937 0.000000989 0.000000008 0.000004064 246.22359999999986 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27SO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3;s1s6;s3;s1s3s4;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000289212 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.22359999999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27SO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3;s1s6;s3;s1s3s4;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2591.inp" -scrdir="/scratch/" chk=000289212-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 000289212 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000062 0.014495 0.004976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.3133384363 206 480 206 66 66 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 27 27 27 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 0 246.22359999999986 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27SO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3;s1s6;s3;s1s3s4;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.412052 0.000000 2.664588 3.157112 0.000000 2.758490 2.294331 2.466774 0.000000 4.063942 1.287843 3.185470 1.425843 0.000000 2.681378 4.438686 1.421068 3.671738 4.548412 0.000000 1.816947 5.065925 2.370417 3.880686 5.018881 1.420062 0.000000 4.074873 2.989253 1.455435 3.029399 3.178276 2.512819 3.739631 0.000000 1.847237 2.824019 1.395335 1.324480 2.468497 2.388101 2.589550 2.493738 0.000000 4.035141 5.408124 2.527836 4.960636 5.675958 1.411617 2.459142 3.026750 3.734694 0.000000 2.896526 6.415365 3.690508 5.262909 6.417022 2.462074 1.405934 4.960194 3.988712 2.866067 0.000000 4.797002 3.715351 2.469852 3.419247 3.527311 3.461840 4.598234 1.411664 3.202927 3.880785 5.789053 0.000000 5.023165 3.029443 2.478953 3.955524 3.714021 3.269950 4.554344 1.411733 3.500863 3.440384 5.663105 2.461953 0.000000 4.605802 6.678780 3.773686 6.092451 6.934223 2.423221 2.802154 4.431610 4.796730 1.411359 2.459775 5.225624 4.797418 0.000000 4.165273 7.109941 4.225308 6.221328 7.251162 2.812313 2.421351 5.226497 4.901543 2.463388 1.414496 6.039998 5.749492 1.417637 0.000000 6.184625 4.347035 3.761351 4.556173 4.300391 4.701696 5.934818 2.434754 4.520237 4.864427 7.077949 1.412869 2.833708 6.198739 7.179781 0.000000 6.360891 3.790609 3.765783 4.975290 4.463656 4.557414 5.896818 2.433530 4.737157 4.512954 6.969671 2.833135 1.411306 5.833525 6.929529 2.451064 0.000000 6.853876 4.383853 4.264463 5.226023 4.719077 5.146099 6.482270 2.809178 5.150914 5.127027 7.589433 2.449868 2.449820 6.460924 7.568046 1.413937 1.414814 0.000000 4.856669 5.384448 2.816006 5.262725 5.750122 2.180609 3.451885 2.750134 4.181449 1.093564 3.959601 3.505851 2.903181 2.188280 3.459106 4.224137 3.729851 4.315599 0.000000 3.116768 7.075176 4.551552 5.763462 6.996111 3.456876 2.181160 5.902086 4.582260 3.960168 1.094108 6.699475 6.643860 3.454090 2.186093 8.032031 7.980597 8.595781 5.053694 0.000000 4.519777 4.218338 2.684012 3.293655 3.710289 3.578448 4.478619 2.176748 3.122896 4.152981 5.644319 1.094823 3.449172 5.378812 6.017521 2.186985 3.927875 3.447364 3.991143 6.461762 0.000000 4.925714 3.071316 2.694417 4.200570 3.990919 3.252320 4.402393 2.173163 3.629561 3.420085 5.423224 3.446038 1.093804 4.643694 5.509333 3.926751 2.187167 3.447542 3.044332 6.366128 4.341581 0.000000 5.699440 7.507834 4.682421 7.075558 7.834752 3.416188 3.896934 5.117840 5.804167 2.167902 3.447107 5.837045 5.316202 1.094817 2.178286 6.637666 6.174595 6.784800 2.513218 4.353609 6.061579 5.173587 0.000000 5.063348 8.175701 5.319412 7.269255 8.324500 3.906876 3.415079 6.304529 5.955266 3.450241 2.173346 7.090479 6.781814 2.180931 1.094604 8.200278 7.926704 8.571522 4.359018 2.512305 7.042607 6.502378 2.505794 0.000000 6.896788 5.186060 4.641195 5.194927 4.954443 5.553464 6.718500 3.427746 5.279167 5.708162 7.836176 2.174066 3.928594 6.982190 7.941251 1.094920 3.444052 2.180572 5.082808 8.759299 2.516884 5.021478 7.386142 8.935434 0.000000 7.175133 4.336399 4.647879 5.833805 5.198591 5.338339 6.660817 3.426320 5.604880 5.175549 7.665187 3.927890 2.172187 6.405272 7.541268 3.443630 1.094824 2.181062 4.348711 8.678204 5.022601 2.518059 6.642309 8.491381 4.349672 0.000000 7.942668 5.241085 5.359728 6.215390 5.590484 6.215806 7.565661 3.904433 6.222170 6.104798 8.646723 3.441260 3.440896 7.394576 8.559919 2.178239 2.179123 1.095267 5.219540 9.665087 4.352989 4.353411 7.622255 9.536549 2.511132 2.511780 0.000000 C13H9N3OS 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 0 246.22359999999986 AuxInfo=1/0/N:18,16,17,14,15,12,13,10,11,8,6,7,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27SO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s3;s1s6;s3;s1s3s4;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6037839 0.3295300 0.2386324 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= 8515 NPrTT= 43769 LenC2= 7712 LenP2D= 25594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.11D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1136.84995690560 -1136.00992469975 0.840032205848 -1136.64597552255 -0.636050822795 -1135.30000361091 1.345971911636 -1137.14421442716 -1.844210816249 -1137.16752510579 -0.023310678627 -1137.18069408414 -0.013168978349 -1137.18624187308 -0.005547788947 -1137.18726870384 -0.001026830753 -1137.18736843010 -0.000099726259 -1137.18739635833 -0.000027928229 -1137.18739796608 -0.000001607751 -1137.18746755719 -0.000069591113 -1137.18746459815 0.000002959035 -1137.18746809626 -0.000003498102 -1137.18746804291 0.000000053346 -1137.18746827459 -0.000000231676 -1137.18746828286 -0.000000008275 -1137.18746828317 -0.000000000303 -1137.18746828323 -0.000000000068 -1137.18746828322 0.000000000018 -1137.18746828 21 1.132612466429e+03 -5.344923885362e+03 1.735810612214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746150. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 7.88D+02 1.73D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 3.49D+02 4.26D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 3.20D+00 1.65D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 3.52D-03 7.39D-03. 73 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 9.52D-07 7.21D-05. 21 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 8.79D-11 8.88D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 1.54D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.243 -11.574 185.368 3.853 11.279 113.916 547.470 -28.290 397.893 36.000 48.783 258.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1876.200S 2018-04-13T18:52:38.000+02:00 -88.14063 -18.77776 -14.10552 -14.09533 -14.02054 -10.03252 -9.98485 -9.97355 -9.96840 -9.93961 -9.93660 -9.93291 -9.93196 -9.93180 -9.93097 -9.92824 -9.92765 -9.92720 -7.74183 -5.76414 -5.75983 -5.75209 -1.02810 -0.95125 -0.84763 -0.81850 -0.79269 -0.76416 -0.71482 -0.69967 -0.69754 -0.68783 -0.63734 -0.60189 -0.58743 -0.57137 -0.56269 -0.52904 -0.50877 -0.46935 -0.46539 -0.44743 -0.44069 -0.43325 -0.42104 -0.41496 -0.40619 -0.40402 -0.39561 -0.38122 -0.36686 -0.35609 -0.35109 -0.34407 -0.33552 -0.33315 -0.32756 -0.32131 -0.29507 -0.27073 -0.25330 -0.24859 -0.23657 -0.23476 -0.20916 -0.17936 -0.11287 -0.07002 -0.06544 -0.06429 -0.05433 -0.04418 -0.02912 0.01781 0.07059 0.07125 0.07943 0.08966 0.11085 0.11252 0.11894 0.12175 0.12570 0.12824 0.13539 0.13693 0.15535 0.16682 0.18197 0.19352 0.19801 0.20819 0.21355 0.22273 0.23049 0.23555 0.24992 0.25673 0.26393 0.27267 0.28240 0.28592 0.29469 0.30277 0.31206 0.32041 0.32991 0.33271 0.33657 0.34159 0.34952 0.35136 0.35596 0.36067 0.37200 0.38239 0.38557 0.39067 0.39813 0.40336 0.40831 0.40989 0.41815 0.43215 0.43605 0.44623 0.45224 0.46976 0.47183 0.47809 0.48828 0.50262 0.51941 0.52759 0.52916 0.56757 0.56945 0.57253 0.58778 0.58863 0.59838 0.60184 0.61262 0.62948 0.63533 0.64139 0.64806 0.66712 0.68684 0.69678 0.70584 0.72640 0.77282 0.79145 0.80223 0.83267 0.86274 0.87939 0.89482 0.90294 0.91292 0.93115 0.94593 0.96960 0.97699 0.99317 1.02218 1.03150 1.04436 1.07254 1.10338 1.11926 1.14358 1.16443 1.20286 1.21997 1.23738 1.28129 1.33050 1.43583 1.44185 1.49038 1.50810 1.59221 5.07295 5.09444 5.19927 7.50101 22.24510 22.32147 22.41105 22.50828 22.51587 22.54177 22.54939 22.61218 22.62657 22.64860 22.65503 22.75055 22.75141 31.32857 31.51508 31.52005 41.46655 191.77592 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 S O N N N C C C C C C C C C C C C C H H H H H H H H H 0.300621 -0.240924 -0.301933 -0.101652 0.036620 0.573327 -0.395127 0.382097 -0.130837 -0.311674 -0.257114 -0.340420 -0.344546 -0.217530 -0.239536 -0.203327 -0.206684 -0.228475 0.269696 0.250696 0.257956 0.268009 0.235658 0.237752 0.235274 0.236452 0.235622 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 C C C C C C C C C C C C C 0.300621 -0.240924 -0.301933 -0.101652 0.036620 0.573327 -0.395127 0.382097 -0.130837 -0.041978 -0.006418 -0.082465 -0.076537 0.018129 -0.001784 0.031947 0.029768 0.007147 0.00000 1.12558784e+00 -2.44685406e+00 3.21908341e-01 2.56243118e+02 -1.15742093e+01 1.85367855e+02 3.85264828e+00 1.12785578e+01 1.13916281e+02 -7.7393 -0.0018 -0.0015 -0.0005 6.5998 7.1957 38.5321 43.0360 66.9991 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 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 38.4736 43.0081 66.9960 72.8489 99.0271 137.9936 169.1780 174.5750 232.5613 253.4222 268.3409 319.2588 381.5729 403.5754 418.0657 434.8938 441.9063 480.7127 517.2173 534.2664 582.8493 610.8182 619.1617 661.7751 681.1019 690.1491 696.9822 721.9104 756.9182 757.7161 802.8771 845.5480 856.8606 859.9604 923.0631 942.1275 952.3561 976.9285 983.8498 990.5103 999.7805 1020.1066 1023.2932 1049.8941 1080.8277 1110.2509 1130.3204 1173.4139 1175.3964 1182.0453 1221.1552 1256.2637 1288.6618 1311.8457 1316.0197 1382.6319 1395.4888 1438.9579 1443.8682 1452.5041 1469.2019 1480.4676 1590.3730 1596.4478 1598.9469 1606.9636 3137.1645 3142.6853 3147.1786 3154.8625 3157.8655 3167.2860 3168.1153 3177.6980 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9.5495 6.2947 6.3192 6.3553 6.3944 6.4249 6.4761 6.4862 6.5500 6.5499 0.4365 0.4966 1.6685 0.2802 0.5550 1.4654 0.0738 6.1619 0.7207 3.7838 9.6151 9.9884 8.4981 0.1594 6.6088 5.9568 8.3155 2.1118 44.9431 0.4418 7.1156 18.1893 5.9366 29.5031 33.2178 8.4895 26.6620 2.7299 73.5625 36.0181 214.3388 6.4888 157.4761 0.2217 22.8044 1.3535 27.3828 0.4561 0.0707 3.5069 0.0703 26.5519 12.0179 14.4249 9.7958 102.2827 2.8125 5.4089 0.0509 0.8139 64.2838 228.1661 9.1167 27.4775 23.6564 2.7306 2.8377 8.7291 42.9531 137.7716 460.2858 94.0994 2.0307 11.7175 5.4988 4.2493 0.0222 0.9070 6.0556 6.6883 20.5939 15.5117 6.2078 12.4937 9.3468 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.02 -0.04 -0.08 0.10 0.01 -0.01 0.02 0.01 -0.01 0.05 -0.01 -0.04 0.08 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 0.04 0.02 0.00 -0.02 0.01 0.01 -0.05 -0.12 0.20 -0.05 0.12 -0.18 0.03 0.03 0.01 -0.06 0.02 0.02 -0.07 -0.14 0.24 -0.08 0.10 -0.15 0.01 -0.03 0.06 -0.05 0.03 -0.01 -0.01 0.01 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