Gaussian 09 GINC-KIMIK2029 CBGUSER 000291202 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.26909999999992 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,5,6,8,9,7,4,3,1,2/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27SSCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;;s4s7;s7;s4;s9s10;s7;s9;s12;s13s14;s3;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30286.inp" -scrdir="/scratch/" chk=000291202.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 000291202 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 3 5 3 6 4 16 8 10 6 17 18 19 20 8 9 12 21 11 13 11 22 23 14 24 15 25 15 26 27 1.8231 1.8251 1.8218 1.8241 1.488 1.1177 1.3781 1.4334 1.5074 1.1077 1.1087 1.1081 1.1085 1.4296 1.4189 1.4322 1.0908 1.431 1.4312 1.3707 1.0892 1.0894 1.3721 1.0889 1.3723 1.0888 1.4262 1.0888 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 8 1 1 1 6 6 17 2 2 2 5 5 19 8 8 9 4 4 7 7 7 11 4 4 11 9 9 10 7 7 14 9 9 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 2 4 16 4 16 16 8 10 10 6 17 18 17 18 18 5 19 20 19 20 20 9 12 12 7 21 21 11 13 13 11 22 22 10 23 23 14 24 24 15 25 25 15 26 26 14 27 27 99.5966 98.7606 108.1661 110.3671 107.499 109.0653 109.1148 112.5242 122.1975 118.0778 119.7245 108.4152 109.4893 107.1767 112.3138 112.3052 106.9954 108.0622 109.7299 107.2902 112.2651 112.4086 106.9607 119.4669 121.4315 119.1016 120.6101 121.0473 118.3425 118.9545 119.2849 121.7606 120.6186 118.9435 120.4379 120.6254 118.6367 120.7379 120.4175 118.618 120.9645 120.3709 118.6768 120.9523 120.4262 120.9022 118.6716 120.399 120.9157 118.6853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 5 3 3 3 6 6 6 3 3 3 1 1 2 2 16 16 3 3 10 10 3 3 8 8 1 1 1 17 17 17 18 18 18 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 11 11 4 4 22 22 7 7 24 24 9 9 25 25 12 12 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 2 4 16 6 17 18 1 4 16 5 19 20 8 10 8 10 8 10 7 21 7 21 11 22 11 22 2 19 20 2 19 20 2 19 20 4 21 4 21 11 13 11 13 14 24 14 24 10 23 10 23 15 25 15 25 9 23 9 23 15 26 15 26 14 27 14 27 13 27 13 27 -6.0641 113.1794 -123.7623 31.0446 -91.7975 152.4853 -15.1819 -135.2448 101.4751 36.8246 -85.8827 158.2548 -63.452 116.3702 55.2443 -124.9335 176.4695 -3.7084 179.8546 -0.1986 0.0353 179.982 -179.8113 0.1283 0.0155 179.955 -44.1135 77.0319 -162.3184 77.0006 -161.8539 -41.2042 -162.3441 -41.1986 79.4511 -0.055 179.9969 179.9359 -0.0123 0.0245 -179.9823 -179.9665 0.0267 179.9859 -0.0366 -0.0232 179.9543 0.0255 -179.975 -179.9676 0.032 -0.0111 179.9839 179.9819 -0.0231 -0.0459 179.9545 -179.9846 0.0158 0.0038 179.9992 -179.9731 0.0223 -0.0085 179.995 179.9966 0.0 0.0123 -179.9911 -179.9832 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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= 7503 NPrTT= 36934 LenC2= 6747 LenP2D= 21880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.39D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00159 0.00882 0.01542 0.01664 0.01720 0.01725 0.01868 0.01928 0.01943 0.01982 0.02064 0.02086 0.02103 0.02127 0.02191 0.02202 0.02270 0.04063 0.04753 0.05223 0.05654 0.06186 0.06776 0.09239 0.10239 0.10467 0.11067 0.12261 0.13227 0.15407 0.15973 0.15995 0.16000 0.16001 0.16005 0.16028 0.16799 0.19829 0.20449 0.20845 0.22001 0.22304 0.22532 0.22864 0.23413 0.23694 0.24301 0.24439 0.24793 0.29949 0.31830 0.32708 0.32743 0.32831 0.33112 0.34726 0.34888 0.34918 0.34939 0.34951 0.34958 0.34978 0.36334 0.36680 0.38669 0.39087 0.39532 0.40374 0.41047 0.42287 0.47999 0.48595 0.49686 0.50367 RFO step: Lambda=-1.13297391D-08. 1 2 0.00063671 0.00000040 0.00000083 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.64962 3.58862 3.59753 3.56478 2.85546 2.08020 2.64602 2.71210 2.89658 2.08087 2.08551 2.08341 2.08573 2.70190 2.74187 2.71361 2.07129 2.70762 2.71094 2.63747 2.07233 2.07186 2.63786 2.07217 2.63868 2.07251 2.70802 2.07024 2.07043 1.69295 1.62408 1.88109 1.97192 1.85095 1.94136 1.87770 1.93593 2.12613 2.07457 2.08246 1.90180 1.89278 1.86134 1.94044 1.94322 1.92178 1.87861 1.90410 1.86308 1.94787 1.95338 1.91394 2.08071 2.12811 2.07436 2.11544 2.08176 2.08592 2.07098 2.07836 2.13384 2.10877 2.07866 2.09575 2.10800 2.07771 2.09748 2.10802 2.07409 2.10107 2.10691 2.07565 2.10063 2.09969 2.09795 2.08555 2.09904 2.09798 2.08616 0.19194 2.34401 -1.81493 0.38979 -1.72476 2.48920 -0.57585 -2.74645 1.41326 0.88178 -1.23462 2.98167 -0.97507 2.17417 1.14327 -1.99067 -3.05072 0.09853 -3.13078 0.02289 0.00313 -3.12639 3.13110 -0.00824 -0.00303 3.14081 -0.84943 1.23937 -2.89132 1.23574 -2.95864 -0.80614 -2.89761 -0.80880 1.34369 -0.00119 3.12830 -3.14089 -0.01140 -0.00088 -3.14004 3.13888 -0.00028 3.14044 -0.00068 0.00074 -3.14038 0.00097 -3.13928 3.14005 -0.00021 -0.00034 3.14132 -3.13940 0.00225 0.00097 3.14122 3.14030 -0.00265 -0.00058 3.14158 3.14053 -0.00049 0.00051 -3.14155 -3.14115 -0.00003 -0.00005 -3.14117 3.14098 -0.00015 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00006 -0.00005 0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00015 -0.00006 0.00002 -0.00010 -0.00006 0.00007 -0.00005 -0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00011 0.00004 0.00001 0.00005 0.00004 0.00005 0.00012 -0.00010 0.00002 -0.00009 -0.00012 -0.00012 0.00007 0.00004 0.00024 0.00021 0.00009 0.00006 -0.00011 -0.00022 -0.00008 -0.00018 0.00008 0.00007 0.00005 0.00004 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00003 0.00004 0.00006 0.00006 0.00017 0.00004 0.00015 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00022 -0.00015 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00024 0.00010 0.00017 -0.00029 0.00004 0.00003 -0.00007 0.00017 -0.00014 -0.00003 -0.00005 0.00012 -0.00006 -0.00003 0.00002 0.00000 -0.00007 -0.00002 -0.00004 -0.00001 0.00002 0.00012 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00131 -0.00108 -0.00125 0.00114 0.00113 0.00110 0.00106 0.00075 0.00079 -0.00038 -0.00031 -0.00042 -0.00081 -0.00098 -0.00053 -0.00070 -0.00052 -0.00068 -0.00023 -0.00041 -0.00006 -0.00025 0.00019 0.00019 0.00003 0.00003 -0.00051 -0.00059 -0.00042 -0.00041 -0.00049 -0.00032 -0.00042 -0.00050 -0.00033 0.00006 0.00024 0.00003 0.00021 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 3.64984 3.58846 3.59748 3.56480 2.85547 2.08021 2.64601 2.71212 2.89657 2.08088 2.08552 2.08340 2.08572 2.70192 2.74187 2.71360 2.07128 2.70762 2.71092 2.63745 2.07233 2.07186 2.63787 2.07216 2.63868 2.07251 2.70801 2.07024 2.07042 1.69293 1.62432 1.88119 1.97210 1.85066 1.94140 1.87772 1.93586 2.12630 2.07443 2.08243 1.90175 1.89289 1.86128 1.94041 1.94324 1.92178 1.87854 1.90408 1.86304 1.94786 1.95340 1.91407 2.08072 2.12812 2.07435 2.11545 2.08179 2.08588 2.07097 2.07837 2.13384 2.10879 2.07865 2.09574 2.10800 2.07771 2.09748 2.10802 2.07410 2.10106 2.10691 2.07566 2.10062 2.09969 2.09794 2.08556 2.09904 2.09797 2.08617 0.19063 2.34294 -1.81618 0.39092 -1.72363 2.49030 -0.57479 -2.74570 1.41405 0.88140 -1.23494 2.98125 -0.97589 2.17319 1.14274 -1.99137 -3.05123 0.09785 -3.13100 0.02248 0.00307 -3.12664 3.13129 -0.00805 -0.00300 3.14084 -0.84994 1.23879 -2.89174 1.23533 -2.95913 -0.80647 -2.89803 -0.80930 1.34336 -0.00114 3.12854 -3.14087 -0.01119 -0.00090 -3.14009 3.13889 -0.00030 3.14047 -0.00065 0.00074 -3.14039 0.00097 -3.13932 3.14007 -0.00021 -0.00031 3.14135 -3.13940 0.00225 0.00097 3.14124 3.14030 -0.00262 -0.00057 3.14159 3.14056 -0.00047 0.00049 -3.14155 -3.14116 -0.00002 -0.00006 -3.14120 3.14098 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.003284 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.775382e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 3 5 3 6 4 16 8 10 6 17 18 19 20 8 9 12 21 11 13 11 22 23 14 24 15 25 15 26 27 1.9313 1.899 1.9037 1.8864 1.511 1.1008 1.4002 1.4352 1.5328 1.1011 1.1036 1.1025 1.1037 1.4298 1.4509 1.436 1.0961 1.4328 1.4346 1.3957 1.0966 1.0964 1.3959 1.0965 1.3963 1.0967 1.433 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 8 1 1 1 6 6 17 2 2 2 5 5 19 8 8 9 4 4 7 7 7 11 4 4 11 9 9 10 7 7 14 9 9 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 2 4 16 4 16 16 8 10 10 6 17 18 17 18 18 5 19 20 19 20 20 9 12 12 7 21 21 11 13 13 11 22 22 10 23 23 14 24 24 15 25 25 15 26 26 14 27 27 96.9988 93.053 107.7786 112.9829 106.0516 111.2317 107.5841 110.9204 121.8184 118.8642 119.316 108.9649 108.4482 106.6468 111.179 111.3384 110.1096 107.6366 109.0969 106.7469 111.6048 111.9207 109.6609 119.2161 121.9318 118.852 121.206 119.2762 119.5142 118.6587 119.081 122.2601 120.8236 119.0984 120.0779 120.7793 119.044 120.1766 120.7805 118.8368 120.3826 120.717 118.9258 120.3572 120.3031 120.2034 119.4935 120.2663 120.2055 119.5281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 5 3 3 3 6 6 6 3 3 3 1 1 2 2 16 16 3 3 10 10 3 3 8 8 1 1 1 17 17 17 18 18 18 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 11 11 4 4 22 22 7 7 24 24 9 9 25 25 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 2 4 16 6 17 18 1 4 16 5 19 20 8 10 8 10 8 10 7 21 7 21 11 22 11 22 2 19 20 2 19 20 2 19 20 4 21 4 21 11 13 11 13 14 24 14 24 10 23 10 23 15 25 15 25 9 23 9 23 15 26 15 26 14 27 14 27 13 27 13 10.9975 134.3021 -103.9877 22.3332 -98.8215 142.6209 -32.9939 -157.3597 80.9739 50.5221 -70.7388 170.8369 -55.8676 124.5709 65.5046 -114.0568 -174.7931 5.6455 -179.3803 1.3115 0.1792 -179.1291 179.3988 -0.4723 -0.1738 179.9551 -48.6689 71.0108 -165.6602 70.8028 -169.5176 -46.1886 -166.0207 -46.3411 76.9879 -0.0684 179.2382 -179.96 -0.6534 -0.0502 -179.9108 179.8447 -0.0159 179.9341 -0.0387 0.0422 -179.9306 0.0557 -179.8678 179.9116 -0.0118 -0.0193 179.9845 -179.8747 0.1291 0.0558 179.9784 179.9257 -0.1518 -0.0333 179.9994 179.9391 -0.0281 0.029 -179.9978 -179.9748 -0.0017 -0.0027 -179.976 179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.26909999999992 AuxInfo=1/0/N:15,14,13,12,11,10,5,6,8,9,7,4,3,1,2/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27SSCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;;s4s7;s7;s4;s9s10;s7;s9;s12;s13s14;s3;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.951913 0.000000 1.823088 1.821843 0.000000 2.725096 2.702657 1.488022 0.000000 1.825147 2.702688 2.786438 3.762732 0.000000 2.709518 1.824106 2.767450 3.938923 1.507363 0.000000 4.563817 4.479279 3.821233 2.439122 5.246226 5.634499 0.000000 3.265077 3.158043 2.509697 1.378074 3.877053 4.227157 1.429636 0.000000 5.254140 5.230749 4.316769 2.829744 6.251700 6.569359 1.418871 2.460233 0.000000 3.776917 3.829362 2.505354 1.433433 5.082194 5.199690 2.816811 2.431609 2.434106 0.000000 4.902920 4.937618 3.772569 2.436180 6.156181 6.358002 2.454936 2.814900 1.430967 1.370698 0.000000 5.517676 5.393333 5.005843 3.752769 5.894329 6.364944 1.432247 2.496146 2.457897 4.248879 3.762148 0.000000 6.623324 6.598964 5.747908 4.260695 7.593379 7.945131 2.459260 3.765573 1.431152 3.748546 2.500362 2.815511 0.000000 6.783159 6.677825 6.229017 4.873012 7.253382 7.726371 2.433918 3.745127 2.817588 5.070390 4.248312 1.372107 2.428604 0.000000 7.267328 7.205618 6.545700 5.080413 8.013932 8.435353 2.819536 4.249053 2.432564 4.866666 3.747968 2.428764 1.372304 1.426227 0.000000 2.407955 2.429383 1.117680 2.176607 3.546200 3.347008 4.615178 3.442980 4.828712 2.602294 3.971812 5.907594 6.234874 7.048948 7.190576 0.000000 2.430502 3.078278 3.268459 3.858909 1.107750 2.183395 4.817658 3.570970 5.989693 5.260084 6.150434 5.224160 7.239396 6.576497 7.481721 4.222850 0.000000 2.399104 3.697123 3.710172 4.755308 1.108743 2.184053 6.235023 4.899852 7.229464 6.011444 7.106028 6.831935 8.556630 8.175339 8.960122 4.308783 1.781690 0.000000 3.085812 2.433098 3.192068 4.566254 2.183062 1.108098 6.517178 5.093835 7.326118 5.671920 6.933147 7.355872 8.734796 8.706570 9.329958 3.424504 3.100208 2.456435 0.000000 3.703102 2.399590 3.716522 4.715603 2.185133 1.108487 6.103316 4.769739 7.155312 6.026665 7.095509 6.642887 8.472387 7.997049 8.829760 4.357717 2.458671 2.691374 1.781365 0.000000 3.136629 2.957430 2.752754 2.153971 3.245273 3.675761 2.171286 1.090832 3.437771 3.432151 3.905618 2.707096 4.628025 4.073221 4.871407 3.836626 2.712520 4.257736 4.668902 4.053414 0.000000 3.979915 4.085022 2.685141 2.180005 5.406238 5.409275 3.905919 3.407675 3.426573 1.089246 2.139630 5.338060 4.636868 6.136964 5.841428 2.305287 5.783910 6.252768 5.675560 6.322994 4.321681 0.000000 5.789222 5.852865 4.647601 3.430897 7.144772 7.311977 3.434940 3.904228 2.174514 2.142864 1.089355 4.629079 2.718894 4.877716 4.084600 4.648206 7.198155 8.065695 7.807758 8.082938 4.994902 2.479298 0.000000 5.421973 5.257433 5.110715 4.084571 5.479470 5.991468 2.175107 2.712208 3.436713 4.875979 4.627001 1.088924 3.904400 2.146137 3.424630 6.123063 4.663026 6.367381 7.045230 6.129300 2.465555 5.945987 5.572808 0.000000 7.293987 7.299536 6.345991 4.888966 8.406206 8.717830 3.437778 4.631678 2.174645 4.083995 2.719438 3.904247 1.088771 3.424324 2.146060 6.673829 8.141632 9.360024 9.433189 9.306520 5.573756 4.790720 2.482762 4.993108 0.000000 7.593600 7.469697 7.146574 5.850688 7.903710 8.410260 3.429642 4.637918 3.906029 6.138291 5.336883 2.145351 3.400063 1.088761 2.170155 8.021600 7.121718 8.783479 9.435603 8.577051 4.785090 7.211369 5.945656 2.491526 4.306487 0.000000 8.333512 8.275969 7.621121 6.148671 9.087663 9.517588 3.907946 5.337549 3.428421 5.845487 4.642111 3.400178 2.145643 2.170279 1.088729 8.236413 8.530349 10.022340 10.416833 9.891539 5.938569 6.772633 4.799355 4.306741 2.491650 2.471189 0.000000 1.1449764 0.2672046 0.2498102 -9.91573 -9.91236 -9.91196 -9.90434 -9.90290 -9.90287 -9.90267 -9.90223 -9.90218 -9.90192 -7.68543 -7.68220 -5.70910 -5.70592 -5.70354 -5.70032 -5.69361 -5.69029 -0.81463 -0.79660 -0.75624 -0.71447 -0.69935 -0.68422 -0.66662 -0.64916 -0.57985 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0.50774 0.21614 0.50512 0.22485 0.51645 0.22983 0.51939 0.24401 0.51912 0.24098 0.51973 0.23808 0.51945 0.23886 0.51937 0.24927 0.51938 0.24926 -0.7646 -1.0371 0.0553 1.2897 -85.4779 -90.3112 -113.2328 6.7159 -0.6390 -0.4840 10.8627 6.0295 -16.8922 6.7159 -0.6390 -0.4840 131.9497 4.1062 -0.3737 49.4187 -32.1712 3.2259 51.9178 -4.5198 -1.1167 -2.3507 -4368.3254 -829.4492 -530.3498 118.2230 -28.0098 -14.8681 4.0619 -6.9754 12.8855 -870.8711 -973.2750 -251.9209 3.4078 -0.3641 25.3894 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 0 220.26909999999992 AuxInfo=1/0/N:15,14,13,12,11,10,5,6,8,9,7,4,3,1,2/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27SSCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;;s4s7;s7;s4;s9s10;s7;s9;s12;s13s14;s3;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098286 0.000000 1.931298 1.903730 0.000000 2.879599 2.826822 1.511044 0.000000 1.899014 2.767689 2.868788 4.089968 0.000000 2.801376 1.886398 2.750495 4.115747 1.532805 0.000000 4.678449 4.673317 3.861884 2.465644 5.806663 6.079899 0.000000 3.350087 3.383731 2.544572 1.400211 4.396199 4.669376 1.429782 0.000000 5.453133 5.371843 4.374701 2.864289 6.764997 6.886062 1.450937 2.484887 0.000000 4.003319 3.862392 2.537075 1.435184 5.350669 5.222805 2.843854 2.447082 2.459184 0.000000 5.145804 5.008548 3.827882 2.461794 6.540617 6.490727 2.480370 2.836000 1.432813 1.395689 0.000000 5.587951 5.631639 5.050110 3.786069 6.540160 6.952699 1.435981 2.505627 2.485570 4.279588 3.786822 0.000000 6.823885 6.739723 5.809152 4.298523 8.144326 8.292584 2.487282 3.789226 1.434566 3.781918 2.511015 2.841135 0.000000 6.900334 6.915892 6.298311 4.927784 7.928107 8.314670 2.462144 3.777449 2.851378 5.120767 4.283802 1.395895 2.453641 0.000000 7.440244 7.399259 6.620512 5.135816 8.645351 8.913078 2.853830 4.283394 2.460507 4.919611 3.781694 2.453719 1.396328 1.433025 0.000000 2.473324 2.470249 1.100794 2.163994 3.423764 3.080545 4.628810 3.448399 4.856881 2.609369 4.003255 5.924656 6.269203 7.090678 7.238958 0.000000 2.478351 3.055002 3.397655 4.342644 1.101148 2.186686 5.637485 4.299439 6.770737 5.722107 6.774247 6.147949 8.081052 7.541028 8.411054 4.176713 0.000000 2.454577 3.762265 3.744148 5.023444 1.103604 2.190549 6.780315 5.384321 7.711584 6.210958 7.433615 7.499604 9.090114 8.880107 9.600597 4.102713 1.807237 0.000000 3.100113 2.476861 2.984636 4.469694 2.193044 1.102494 6.679985 5.280013 7.314044 5.363334 6.715608 7.688325 8.742809 9.021915 9.494267 2.907568 3.103928 2.475809 0.000000 3.794849 2.444701 3.743652 5.004659 2.197921 1.103721 6.781187 5.408770 7.664862 6.138298 7.355290 7.531061 9.037192 8.892510 9.574416 4.111730 2.476924 2.671484 1.803473 0.000000 3.089924 3.237326 2.752596 2.159401 3.807539 4.266669 2.188548 1.096077 3.478585 3.440421 3.931992 2.742104 4.671923 4.131675 4.928512 3.812847 3.485661 4.800343 5.045527 4.891399 0.000000 4.239959 4.057326 2.722529 2.189322 5.552368 5.263676 3.940408 3.434034 3.453496 1.096630 2.164417 5.376201 4.672117 6.193084 5.898350 2.328718 6.104755 6.313570 5.178365 6.214118 4.336875 0.000000 6.054989 5.886717 4.701759 3.456540 7.492036 7.366938 3.472904 3.932376 2.186390 2.165264 1.096381 4.667631 2.742649 4.926268 4.132328 4.680839 7.795908 8.348039 7.485540 8.245655 5.028349 2.496410 0.000000 5.440602 5.543124 5.159613 4.127887 6.162563 6.689672 2.187093 2.732810 3.475834 4.916040 4.663653 1.096544 3.937678 2.167778 3.451698 6.146220 5.610690 7.095866 7.530925 7.168137 2.511094 5.994558 5.621460 0.000000 7.535894 7.417586 6.421251 4.938091 8.928873 8.997384 3.477628 4.667860 2.186950 4.130668 2.741394 3.937861 1.096727 3.451714 2.168050 6.725077 8.956859 9.854673 9.350027 9.777750 5.626855 4.837681 2.515419 5.034403 0.000000 7.679126 7.720065 7.211414 5.904742 8.599979 9.056006 3.456457 4.667347 3.946812 6.191746 5.379312 2.165023 3.438819 1.095524 2.190786 8.060563 8.102338 9.532589 9.830973 9.562779 4.839087 7.271349 6.004041 2.501624 4.348082 0.000000 8.517137 8.469241 7.700659 6.207664 9.736422 10.004116 3.949366 5.378990 3.455023 5.898778 4.672939 3.439069 2.165517 2.191244 1.095622 8.288279 9.485672 10.686993 10.581983 10.654619 6.006095 6.828094 4.841381 4.348310 2.501813 2.512355 0.000000 1.1688331 0.2436234 0.2319672 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= 188 188 188 188 188 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 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= 7503 NPrTT= 36934 LenC2= 6678 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.85D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1297.63101209137 -1297.70299404740 -0.071981956028 -1297.83492231208 -0.131928264683 -1297.83998499840 -0.005062686314 -1297.84991368113 -0.009928682732 -1297.85088726802 -0.000973586889 -1297.85091233954 -0.000025071522 -1297.85091768621 -0.000005346670 -1297.85121417156 -0.000296485351 -1297.85121433152 -0.000000159956 -1297.85121432334 0.000000008174 -1297.85121460969 -0.000000286353 -1297.85121462744 -0.000000017742 -1297.85121462802 -0.000000000582 -1297.85121462808 -0.000000000065 -1297.85121462808 0.000000000008 -1297.85121462810 -0.000000000020 -1297.85121463 17 1.293913228570e+03 -5.324926729136e+03 1.599300126552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00813633e-01 -4.08045550e-01 2.17373596e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009188792 0.008462380 -0.047398541 0.003902467 -0.003596879 0.044631238 -0.000425643 0.020107006 0.001674405 0.007818315 0.021491600 0.002052691 -0.004896805 -0.026070321 -0.006879663 -0.027032850 -0.004287374 0.006603896 -0.012248547 -0.014338855 0.000372825 0.012537492 -0.010340931 0.000132337 0.008736442 0.016097527 -0.000895378 -0.015003957 -0.002256303 0.000368349 0.018529566 -0.001161579 -0.000378171 -0.015389383 0.000767592 0.000045220 -0.007810678 0.013562504 -0.000640268 0.015296267 -0.004211039 0.000119010 0.010896575 -0.012100179 0.000569181 0.005977754 -0.008662421 -0.001537931 -0.001216436 0.002021482 0.003286812 0.000945809 0.002310469 0.002456620 0.002518953 -0.001242519 -0.003375418 0.002605026 0.001020183 -0.001791177 -0.003047859 -0.001870027 0.000715523 -0.002816862 0.004123909 -0.000103688 0.002491302 0.004177707 -0.000215057 -0.002469330 -0.004537849 0.000287929 0.002973861 0.004355476 -0.000265874 0.001508623 -0.004541809 0.000248125 0.004808691 0.000720249 -0.000082998 0.047398541 0.010981282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.86720240826 -1297.86723150137 -0.000029093110 -1297.86723167723 -0.000000175861 -1297.86723170834 -0.000000031105 -1297.86723175999 -0.000000051648 -1297.86723176177 -0.000000001781 -1297.86723176189 -0.000000000119 -1297.86723176189 -0.000000000003 -1297.86723176189 -0.000000000003 -1297.86723176 9 1.293023624855e+03 -5.267137176716e+03 1.570996628044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74108 1.22730 0.97836 1.00805 1.07693 0.86335 1.79897 1.80086 1.79436 0.21117 0.21092 0.21236 0.70228 0.72599 0.63689 0.61993 0.64959 0.53017 0.74108 1.22729 0.97844 1.00800 1.07851 0.87284 1.79191 1.80774 1.79452 0.21222 0.20983 0.21221 0.61199 0.81452 0.64066 0.42214 0.82821 0.51456 1.17448 0.81393 0.69464 1.02208 0.89059 0.90714 0.75932 0.14317 0.37821 0.16294 1.17437 0.81400 0.75202 0.37895 0.87895 0.92627 0.78675 -0.25276 -0.29210 0.22200 1.17437 0.81422 0.72163 0.74577 0.87316 0.90223 0.85528 0.22545 0.19445 0.11453 1.17435 0.81423 0.71947 0.75789 0.84086 0.92983 0.86613 0.15469 0.24701 0.12595 1.17435 0.81382 0.75561 0.44156 0.92349 0.91439 0.76961 -0.13620 -0.23888 0.21101 1.17436 0.81386 0.75064 0.58971 0.91981 0.94453 0.75056 0.10242 0.23180 0.22855 1.17436 0.81384 0.75661 0.44824 0.92243 0.91425 0.76713 -0.12867 -0.25711 0.20601 1.17439 0.81402 0.75169 0.56311 0.92995 0.92037 0.76024 0.13560 0.15934 0.24909 1.17437 0.81399 0.75165 0.55320 0.92718 0.92748 0.76004 0.13348 0.12073 0.25025 1.17438 0.81401 0.75340 0.55158 0.92876 0.92712 0.75514 0.10752 0.16188 0.24917 1.17438 0.81402 0.75313 0.54635 0.91352 0.94024 0.75822 0.07525 0.17997 0.25180 1.17441 0.81414 0.75455 0.53038 0.92507 0.92588 0.75351 0.02629 0.08990 0.24795 1.17442 0.81415 0.75469 0.53353 0.94019 0.91107 0.75197 0.15007 -0.03681 0.24737 0.51295 0.15465 0.50988 0.21536 0.50755 0.23171 0.50908 0.21925 0.50702 0.22669 0.51227 0.22252 0.51588 0.25083 0.51555 0.24725 0.51582 0.24311 0.51574 0.24649 0.51597 0.25575 0.51600 0.25606 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 S C C C C C C C C C C C C C H H H H H H H H H H H H 0.211443 0.233327 -0.946512 0.611559 -0.621103 -0.630415 0.371233 -0.506256 0.382896 -0.457816 -0.412372 -0.422957 -0.406884 -0.242090 -0.240654 0.332396 0.274762 0.260732 0.271662 0.266295 0.265208 0.233291 0.237198 0.241070 0.237769 0.228280 0.227937 0.00000 -3.79718623e-01 -9.26708103e-02 1.13966193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9651 -0.2355 0.2897 1.0348 -80.1675 -91.6695 -113.7657 4.0968 -0.9264 -0.5000 15.0334 3.5314 -18.5648 4.0968 -0.9264 -0.5000 95.1122 30.2636 4.9390 50.9176 -16.5159 9.2192 47.6137 6.9486 -0.1171 1.5748 -4588.2331 -786.9274 -556.7626 17.9146 -40.7258 -98.9536 -22.5068 -31.5625 -26.4958 -934.4193 -1056.3830 -254.2144 -9.8652 -2.0156 -10.3149 0 -1297.8672318 5.692E-9 6.357E-6 11.1769808,2.6255016,-13.8024824,3.0458402,-0.6887812,-0.3717221 C01 [X(C13H12S2)] -0.3797186 -0.0926708 0.1139662 @ -0.000023257 -0.000000741 -0.000021556 -0.000007315 0.000011088 -0.000007660 0.000010527 -0.000005154 0.000014630 0.000000061 -0.000015551 0.000011649 0.000011725 0.000002702 -0.000011770 -0.000008091 -0.000003476 0.000003908 0.000006306 -0.000002123 -0.000000384 0.000007193 0.000003335 -0.000009224 0.000004186 -0.000000997 0.000003028 -0.000000865 0.000002482 0.000000482 -0.000005017 -0.000000864 0.000000501 -0.000003895 0.000004604 0.000001091 -0.000005058 0.000003860 0.000005282 0.000005313 0.000004920 0.000003808 0.000000248 -0.000003567 0.000004645 -0.000003990 0.000000147 -0.000007311 0.000001798 -0.000000953 -0.000002330 0.000001141 -0.000001564 -0.000005858 0.000004639 -0.000001413 -0.000006689 0.000001411 -0.000004748 -0.000007000 0.000003338 0.000000311 0.000008561 -0.000000983 -0.000000076 0.000001136 -0.000001324 0.000000841 0.000003388 0.000001553 0.000000617 0.000002056 -0.000000063 0.000001425 0.000005195 0.000000545 0.000001793 0.000003985 -0.000000127 0.000003103 0.000006436 220.26909999999992 AuxInfo=1/0/N:15,14,13,12,11,10,5,6,8,9,7,4,3,1,2/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27SSCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;;s4s7;s7;s4;s9s10;s7;s9;s12;s13s14;s3;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291202 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.26909999999992 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,5,6,8,9,7,4,3,1,2/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27SSCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;;s4s7;s7;s4;s9s10;s7;s9;s12;s13s14;s3;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31180.inp" -scrdir="/scratch/" chk=000291202-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 000291202 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000059 0.103889 0.032843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.2496822715 190 432 190 61 61 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 0 220.26909999999992 AuxInfo=1/0/N:15,14,13,12,11,10,5,6,8,9,7,4,3,1,2/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27SSCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;;s4s7;s7;s4;s9s10;s7;s9;s12;s13s14;s3;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098286 0.000000 1.931298 1.903730 0.000000 2.879599 2.826822 1.511045 0.000000 1.899014 2.767689 2.868789 4.089969 0.000000 2.801377 1.886399 2.750496 4.115748 1.532805 0.000000 4.678450 4.673316 3.861884 2.465644 5.806664 6.079900 0.000000 3.350088 3.383730 2.544572 1.400211 4.396200 4.669377 1.429782 0.000000 5.453134 5.371843 4.374701 2.864289 6.764998 6.886063 1.450937 2.484887 0.000000 4.003319 3.862392 2.537075 1.435183 5.350669 5.222805 2.843854 2.447082 2.459184 0.000000 5.145804 5.008547 3.827882 2.461793 6.540617 6.490727 2.480369 2.836000 1.432813 1.395688 0.000000 5.587951 5.631639 5.050110 3.786069 6.540161 6.952700 1.435982 2.505627 2.485570 4.279588 3.786822 0.000000 6.823886 6.739723 5.809153 4.298523 8.144327 8.292585 2.487282 3.789227 1.434566 3.781919 2.511016 2.841136 0.000000 6.900335 6.915891 6.298311 4.927784 7.928107 8.314670 2.462144 3.777449 2.851378 5.120767 4.283802 1.395895 2.453641 0.000000 7.440244 7.399258 6.620512 5.135816 8.645351 8.913078 2.853829 4.283394 2.460507 4.919611 3.781694 2.453719 1.396328 1.433024 0.000000 2.473324 2.470249 1.100794 2.163994 3.423764 3.080545 4.628810 3.448399 4.856881 2.609369 4.003255 5.924656 6.269203 7.090677 7.238957 0.000000 2.478351 3.055002 3.397655 4.342645 1.101149 2.186686 5.637486 4.299439 6.770738 5.722107 6.774247 6.147950 8.081053 7.541028 8.411054 4.176713 0.000000 2.454577 3.762266 3.744148 5.023444 1.103604 2.190549 6.780316 5.384321 7.711585 6.210958 7.433615 7.499604 9.090115 8.880107 9.600597 4.102713 1.807237 0.000000 3.100113 2.476862 2.984637 4.469694 2.193045 1.102495 6.679986 5.280014 7.314044 5.363334 6.715608 7.688326 8.742810 9.021915 9.494267 2.907568 3.103929 2.475810 0.000000 3.794849 2.444702 3.743652 5.004660 2.197921 1.103721 6.781188 5.408770 7.664862 6.138298 7.355290 7.531061 9.037193 8.892510 9.574415 4.111730 2.476924 2.671484 1.803474 0.000000 3.089925 3.237325 2.752597 2.159400 3.807539 4.266669 2.188548 1.096077 3.478585 3.440421 3.931991 2.742104 4.671923 4.131675 4.928511 3.812846 3.485661 4.800344 5.045528 4.891399 0.000000 4.239958 4.057326 2.722529 2.189321 5.552368 5.263676 3.940408 3.434034 3.453496 1.096630 2.164416 5.376201 4.672118 6.193084 5.898350 2.328718 6.104755 6.313570 5.178365 6.214118 4.336874 0.000000 6.054989 5.886716 4.701759 3.456540 7.492036 7.366938 3.472904 3.932376 2.186390 2.165264 1.096382 4.667632 2.742650 4.926268 4.132328 4.680838 7.795908 8.348039 7.485541 8.245655 5.028348 2.496410 0.000000 5.440603 5.543123 5.159613 4.127887 6.162564 6.689673 2.187093 2.732810 3.475834 4.916039 4.663652 1.096543 3.937678 2.167778 3.451697 6.146220 5.610691 7.095867 7.530925 7.168137 2.511094 5.994557 5.621459 0.000000 7.535894 7.417585 6.421251 4.938090 8.928873 8.997384 3.477627 4.667859 2.186950 4.130668 2.741394 3.937861 1.096726 3.451713 2.168049 6.725077 8.956859 9.854672 9.350027 9.777749 5.626854 4.837681 2.515419 5.034402 0.000000 7.679126 7.720064 7.211413 5.904741 8.599979 9.056006 3.456457 4.667346 3.946812 6.191745 5.379312 2.165023 3.438819 1.095523 2.190785 8.060562 8.102338 9.532589 9.830973 9.562779 4.839087 7.271348 6.004041 2.501623 4.348081 0.000000 8.517137 8.469240 7.700658 6.207664 9.736422 10.004116 3.949365 5.378990 3.455023 5.898778 4.672940 3.439068 2.165517 2.191243 1.095622 8.288278 9.485672 10.686992 10.581984 10.654619 6.006094 6.828094 4.841381 4.348309 2.501814 2.512355 0.000000 C13H12S2 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 0 220.26909999999992 AuxInfo=1/0/N:15,14,13,12,11,10,5,6,8,9,7,4,3,1,2/E:(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:27SSCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;;s4s7;s7;s4;s9s10;s7;s9;s12;s13s14;s3;s5;s5;s6;s6;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1688332 0.2436233 0.2319672 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= 7503 NPrTT= 36934 LenC2= 6678 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.85D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1297.66037390022 -1297.71984760783 -0.059473707615 -1297.84557093838 -0.125723330549 -1297.85640200764 -0.010831069259 -1297.86610222699 -0.009700219355 -1297.86707628670 -0.000974059707 -1297.86713014822 -0.000053861518 -1297.86713313840 -0.000002990179 -1297.86716242600 -0.000029287602 -1297.86716247541 -0.000000049415 -1297.86716252540 -0.000000049984 -1297.86716289079 -0.000000365393 -1297.86716290167 -0.000000010881 -1297.86716290222 -0.000000000553 -1297.86716290225 -0.000000000029 -1297.86716290224 0.000000000015 -1297.86716290 16 1.293024002798e+03 -5.267138093301e+03 1.570997245330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 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= 9.37D-15 1.19D-09 XBig12= 6.08D+02 1.50D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.11D+02 1.84D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 6.72D-01 9.74D-02. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 1.78D-04 1.50D-03. 61 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 5.64D-08 2.75D-05. 9 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 7.36D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.58D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.479 -2.457 161.143 0.862 -5.443 105.504 489.562 -11.135 353.915 5.464 -19.186 196.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.400S 2018-04-11T13:35:43.000+02:00 -88.08655 -88.07897 -9.96321 -9.94071 -9.93699 -9.92309 -9.91855 -9.91803 -9.91081 -9.90902 -9.90875 -9.90840 -9.90786 -9.90733 -9.90682 -7.68720 -7.67943 -5.71060 -5.70635 -5.70315 -5.69851 -5.69577 -5.68786 -0.79968 -0.77780 -0.74920 -0.70759 -0.69471 -0.66671 -0.66187 -0.64326 -0.57885 -0.55758 -0.54057 -0.53809 -0.51860 -0.46457 -0.45950 -0.43775 -0.42754 -0.40743 -0.40389 -0.39954 -0.37605 -0.37058 -0.36557 -0.36049 -0.35516 -0.34421 -0.33709 -0.32152 -0.30515 -0.30169 -0.29049 -0.28832 -0.26971 -0.25707 -0.22277 -0.20337 -0.19654 -0.18600 -0.07631 -0.04844 -0.03547 -0.01488 0.01144 0.02292 0.03152 0.06674 0.09183 0.10106 0.10776 0.10904 0.11883 0.12782 0.13173 0.13531 0.13799 0.14006 0.15264 0.16556 0.17986 0.18300 0.19761 0.20961 0.21893 0.23267 0.24048 0.25406 0.26052 0.26116 0.26401 0.27952 0.28577 0.29001 0.29580 0.30402 0.30702 0.32134 0.32506 0.33099 0.35020 0.35579 0.35967 0.36162 0.36600 0.37255 0.37471 0.37940 0.39303 0.39824 0.40863 0.41222 0.41498 0.42205 0.43248 0.43448 0.45744 0.46892 0.47263 0.48144 0.49941 0.50379 0.53578 0.55419 0.56957 0.58184 0.58619 0.61267 0.62429 0.63545 0.65106 0.65990 0.67369 0.68997 0.71077 0.73734 0.75727 0.78614 0.79539 0.81146 0.83223 0.86100 0.89879 0.90640 0.93018 0.94050 0.96231 0.98235 0.98650 1.00543 1.03989 1.04968 1.07005 1.08610 1.09586 1.12988 1.15248 1.16720 1.20587 1.22394 1.23147 1.28113 1.30598 1.38064 1.43562 1.46691 5.12546 5.14347 5.15685 5.16931 5.22566 5.24318 7.38614 7.42214 22.28207 22.46244 22.48864 22.54467 22.56762 22.57965 22.60503 22.64500 22.67622 22.69225 22.74941 22.76282 22.79205 191.62183 191.66441 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 S C C C C C C C C C C C C C H H H H H H H H H H H H 0.211510 0.233337 -0.946548 0.611646 -0.621106 -0.630466 0.371263 -0.506354 0.382931 -0.457815 -0.412412 -0.423005 -0.406909 -0.242096 -0.240630 0.332410 0.274760 0.260730 0.271666 0.266298 0.265243 0.233284 0.237204 0.241072 0.237784 0.228285 0.227919 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 S S C C C C C C C C C C C C C 0.211510 0.233337 -0.614138 0.611646 -0.085617 -0.092502 0.371263 -0.241111 0.382931 -0.224531 -0.175208 -0.181933 -0.169125 -0.013810 -0.012711 0.00000 -3.82045615e-01 -6.24613510e-02 1.25652418e-01 2.72479195e+02 -2.45749996e+00 1.61143098e+02 8.62499439e-01 -5.44331771e+00 1.05504394e+02 -15.0887 -12.4895 -3.7804 -0.0031 -0.0018 0.0011 11.1886 25.5751 58.6601 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 10.5396 25.3717 58.6492 117.8123 153.9543 182.0820 226.0563 233.8697 305.7442 361.9590 398.3425 401.6081 436.9745 477.2881 492.8769 510.1385 516.7784 619.7402 620.2628 628.7796 636.9120 661.9320 701.9968 749.7471 759.0144 764.0407 785.4725 833.0003 851.1791 876.0232 897.3646 918.7150 948.0666 960.2859 961.4001 975.3925 992.6979 1001.8565 1021.6567 1103.2560 1125.1374 1141.2703 1154.4835 1167.4358 1170.7384 1174.4900 1214.6049 1239.0403 1261.3614 1272.8786 1278.6581 1290.5189 1362.2654 1409.2381 1424.4300 1430.0002 1433.4167 1441.9657 1463.9156 1513.6616 1580.2949 1603.6544 1639.8852 3023.4810 3031.9691 3061.4404 3095.1319 3113.6319 3118.7172 3120.1243 3125.7900 3135.5863 3142.5866 3143.5384 3161.8409 5.2935 3.6266 6.6226 7.7136 6.4428 3.6329 2.5002 4.5775 5.0705 7.2703 6.0966 3.1615 3.6262 2.4693 6.7579 6.9355 4.0432 6.0014 6.5162 4.5234 3.8353 5.6101 2.6750 5.3015 4.8643 1.4772 2.5612 1.3439 1.5629 1.5693 4.8512 1.7204 1.8447 1.5219 2.1835 1.4044 1.3449 2.4526 2.2614 1.0484 1.7357 1.3541 1.5288 1.0820 1.1834 1.2040 1.3537 1.7816 1.2427 1.8086 1.9345 1.1866 1.6590 5.1911 3.2865 1.1169 3.2476 1.1024 2.5190 3.6705 7.2861 5.5709 6.8179 1.0553 1.0587 1.0871 1.1076 1.1086 1.0866 1.0857 1.0889 1.0918 1.0955 1.0969 1.1004 0.0003 0.0014 0.0134 0.0631 0.0900 0.0710 0.0753 0.1475 0.2793 0.5612 0.5700 0.3004 0.4080 0.3314 0.9673 1.0634 0.6362 1.3581 1.4770 1.0537 0.9167 1.4483 0.7767 1.7558 1.6511 0.5081 0.9310 0.5494 0.6671 0.7095 2.3017 0.8555 0.9769 0.8269 1.1891 0.7872 0.7809 1.4504 1.3907 0.7519 1.2946 1.0392 1.2006 0.8688 0.9557 0.9785 1.1766 1.6115 1.1649 1.7265 1.8635 1.1643 1.8140 6.0741 3.9288 1.3456 3.9314 1.3505 3.1806 4.9548 10.7207 8.4411 10.8026 5.6838 5.7341 6.0030 6.2515 6.3323 6.2269 6.2273 6.2683 6.3246 6.3743 6.3865 6.4817 0.0501 3.1229 1.3238 1.6095 0.0887 0.9206 0.8332 1.3865 1.5652 0.4728 1.7757 0.0586 0.1401 23.1735 10.9268 0.2235 0.4326 3.5432 1.6939 3.3767 1.1522 2.0709 8.9896 18.4729 0.2862 72.4959 2.9750 30.6321 7.4140 24.6087 0.7448 6.7265 7.3273 1.6614 1.8875 5.0467 0.0091 5.4135 5.2325 0.7648 13.8081 0.5699 8.5122 8.5330 2.1659 9.0109 8.3444 0.4262 4.2543 3.9008 12.6468 13.0314 10.8960 2.6158 0.2564 13.7600 0.6356 3.6922 0.7265 8.9118 0.2602 5.7955 0.1777 17.4221 46.1532 9.7742 0.5174 19.1534 4.0137 4.6321 0.2178 5.8312 16.2011 42.2101 37.1132 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.17 -0.04 0.01 -0.16 0.03 0.00 0.03 0.09 0.00 0.02 0.06 0.01 0.03 -0.11 0.01 -0.11 0.00 -0.01 0.01 0.10 -0.01 0.03 0.16 0.00 -0.01 -0.09 0.01 0.00 -0.12 0.01 -0.02 -0.20 -0.02 0.02 0.21 0.00 -0.02 -0.16 -0.02 0.01 0.14 -0.01 -0.02 -0.05 0.00 0.05 0.19 0.03 0.00 -0.23 0.01 0.09 -0.11 -0.01 -0.08 0.11 0.03 -0.21 -0.05 -0.02 0.05 0.31 0.01 -0.01 -0.20 0.02 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