Gaussian 09 GINC-KIMIK2025 CBGUSER 000269283 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.22429999999986 0 1 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,8,9,6,7,5,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.1/rA:32SOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s2s3s4;s7;s7;s8;s9;s13s14;s11;s12;s16s17;s4;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8375.inp" -scrdir="/scratch/" chk=000269283.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 000269283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 12 12 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 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 6 10 32 10 5 10 19 8 9 7 20 21 11 12 13 22 14 23 16 24 17 25 15 26 15 27 28 18 29 18 30 31 1.8256 1.8237 1.3869 0.9939 1.2041 1.4986 1.5028 1.1222 1.4054 1.403 1.4927 1.1061 1.1117 1.4046 1.4044 1.3965 1.0885 1.3975 1.0944 1.3969 1.0889 1.3973 1.0887 1.399 1.0889 1.3979 1.0894 1.0885 1.3987 1.089 1.3984 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 10 1 1 1 5 5 10 4 4 8 1 1 1 7 7 20 6 6 11 5 5 13 5 5 14 2 2 3 7 7 16 7 7 17 8 8 15 9 9 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 32 5 10 19 10 19 19 8 9 9 7 20 21 20 21 21 11 12 12 13 22 22 14 23 23 3 4 4 16 24 24 17 25 25 15 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 102.4256 112.5408 105.5522 104.5921 110.5859 115.3678 111.0544 109.3975 118.731 121.5253 119.7319 104.2027 110.4672 110.5874 112.6237 112.6037 106.4323 120.2048 120.1588 119.6364 119.974 120.3762 119.6487 119.9455 120.1971 119.853 119.253 107.9953 132.7393 120.0231 120.1025 119.8727 120.0251 120.1609 119.8132 120.2173 119.8175 119.9652 120.2868 119.6445 120.0687 119.8444 120.0496 120.106 120.237 119.8091 119.9537 120.2321 119.8021 119.9657 119.8457 120.068 120.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 6 4 4 4 32 32 1 1 10 10 19 19 1 1 5 5 19 19 4 4 9 9 4 4 8 8 1 1 20 20 21 21 6 6 12 12 6 6 11 11 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 11 11 29 29 12 12 30 30 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 6 6 6 10 10 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 10 19 7 20 21 3 4 8 9 8 9 8 9 2 3 2 3 2 3 13 22 13 22 14 23 14 23 11 12 11 12 11 12 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 18 29 18 29 18 30 18 30 14 28 14 28 13 28 13 28 17 31 17 31 16 31 16 31 -159.7971 78.0632 -39.6069 -166.1641 72.6374 -44.9265 -0.0532 178.8231 101.3782 -77.3665 -143.7004 37.555 -18.504 162.7514 -87.3607 91.3044 157.1683 -24.1667 31.1199 -150.215 -178.7917 0.8268 -0.024 179.5945 178.8122 -1.9498 0.0799 179.3179 88.0843 -91.8567 -152.1642 27.8949 -31.8016 148.2575 179.8296 -0.6521 -0.2292 179.2891 -179.82 0.5069 0.2388 -179.4343 -0.008 179.9252 -179.6293 0.3039 -0.1042 179.9088 -179.3449 0.6682 0.044 179.8902 -179.4754 0.3707 -0.0633 -179.9402 179.611 -0.2659 -0.0158 179.9807 -179.949 0.0475 0.0721 -179.9244 -179.941 0.0625 0.1325 179.987 -179.7134 0.1411 -0.1228 -179.9773 179.7539 -0.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8619 LenP2D= 27467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.66D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00279 0.00663 0.00774 0.00829 0.01561 0.01624 0.01893 0.02042 0.02070 0.02074 0.02080 0.02092 0.02101 0.02105 0.02107 0.02108 0.02113 0.02116 0.02119 0.02119 0.02121 0.02124 0.02174 0.04454 0.04813 0.05705 0.06506 0.06882 0.09387 0.11010 0.13790 0.14084 0.15759 0.15997 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16012 0.16056 0.16125 0.17722 0.20476 0.21964 0.22000 0.22001 0.22007 0.22512 0.23211 0.23588 0.23789 0.24940 0.25003 0.26186 0.27087 0.30187 0.31608 0.32286 0.32771 0.33020 0.33768 0.34265 0.34881 0.34927 0.34936 0.34942 0.34959 0.34975 0.34988 0.35022 0.35406 0.36751 0.41524 0.41611 0.41685 0.42124 0.45074 0.45208 0.45440 0.45738 0.45922 0.46102 0.46148 0.46783 0.47594 0.49619 0.96094 RFO step: Lambda=-1.55912496D-08. 1 2 0.00073426 0.00000020 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.67700 3.63526 2.66884 1.88197 2.35925 2.85754 2.87037 2.08202 2.68151 2.68290 2.85196 2.08415 2.08124 2.68240 2.68203 2.66797 2.07333 2.66789 2.06633 2.66847 2.07218 2.66943 2.07266 2.67187 2.07049 2.67254 2.07052 2.07072 2.67369 2.07067 2.67259 2.07059 2.07062 1.73560 1.89547 1.91368 1.84839 1.82806 2.02932 1.93696 1.89488 2.07164 2.13286 2.07827 1.90203 1.86276 1.85713 1.95407 1.96631 1.91599 2.10503 2.10449 2.07364 2.10665 2.08672 2.08982 2.09660 2.08863 2.09784 2.11907 1.91417 2.24979 2.10534 2.08335 2.09449 2.10604 2.08389 2.09326 2.09373 2.09205 2.09741 2.10337 2.08691 2.09291 2.08775 2.09709 2.09834 2.09664 2.09219 2.09436 2.09584 2.09221 2.09514 2.08885 2.09701 2.09732 -2.61300 1.46781 -0.53352 -3.03640 1.13347 -0.91174 -0.02209 3.10189 1.82184 -1.28852 -2.36612 0.80671 -0.18928 2.98355 -1.50310 1.61918 2.65008 -0.51083 0.45189 -2.70901 -3.11474 0.02610 -0.00339 3.13745 3.11161 -0.04692 0.00137 3.12603 1.56042 -1.57199 -2.66623 0.48455 -0.49655 2.65423 -3.13975 -0.00227 -0.00718 3.13030 3.13916 -0.00075 0.00659 -3.13332 0.00372 -3.13746 -3.13711 0.00489 0.00029 3.13985 -3.12427 0.01529 0.00353 -3.13833 -3.13392 0.00740 -0.00235 3.13866 3.13755 -0.00461 -0.00201 3.14020 3.13917 -0.00180 0.00002 3.14099 -3.13954 0.00144 0.00083 -3.14132 -3.14050 0.00054 -0.00141 3.14073 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0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00045 -0.00036 -0.00054 -0.00010 -0.00009 -0.00004 0.00005 0.00012 0.00028 0.00026 0.00039 0.00036 0.00024 0.00022 0.00030 0.00037 0.00039 0.00046 0.00057 0.00065 0.00003 0.00001 0.00005 0.00003 -0.00004 -0.00003 -0.00007 -0.00006 -0.00007 -0.00011 -0.00016 -0.00020 -0.00005 -0.00009 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00006 0.00016 0.00001 0.00002 -0.00001 0.00000 0.00008 0.00000 -0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00003 0.00005 0.00006 -0.00006 -0.00004 -0.00002 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-0.00046 0.00027 0.00003 0.00000 0.00001 0.00010 -0.00003 0.00002 -0.00002 -0.00003 -0.00008 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00012 0.00028 0.00020 -0.00018 -0.00012 0.00000 0.00006 -0.00008 0.00002 0.00000 -0.00017 -0.00010 0.00008 0.00012 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00008 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00037 -0.00026 -0.00046 -0.00041 -0.00040 -0.00032 0.00001 0.00005 0.00073 0.00073 0.00088 0.00088 0.00063 0.00063 0.00041 0.00045 0.00047 0.00051 0.00077 0.00081 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00020 -0.00021 -0.00036 -0.00037 -0.00016 -0.00016 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00002 3.67654 3.63553 2.66886 1.88198 2.35925 2.85764 2.87034 2.08204 2.68149 2.68287 2.85188 2.08414 2.08122 2.68241 2.68202 2.66796 2.07333 2.66790 2.06633 2.66845 2.07218 2.66943 2.07266 2.67187 2.07049 2.67254 2.07052 2.07071 2.67369 2.07067 2.67258 2.07059 2.07062 1.73566 1.89547 1.91357 1.84867 1.82825 2.02914 1.93684 1.89488 2.07169 2.13279 2.07829 1.90203 1.86260 1.85703 1.95414 1.96643 1.91604 2.10502 2.10449 2.07364 2.10663 2.08673 2.08983 2.09660 2.08867 2.09780 2.11899 1.91425 2.24978 2.10534 2.08334 2.09450 2.10604 2.08390 2.09324 2.09373 2.09206 2.09740 2.10336 2.08690 2.09293 2.08776 2.09708 2.09835 2.09663 2.09220 2.09435 2.09584 2.09220 2.09514 2.08886 2.09700 2.09732 -2.61337 1.46755 -0.53398 -3.03681 1.13307 -0.91206 -0.02208 3.10193 1.82257 -1.28779 -2.36525 0.80759 -0.18866 2.98417 -1.50269 1.61963 2.65054 -0.51033 0.45267 -2.70820 -3.11471 0.02613 -0.00336 3.13747 3.11159 -0.04696 0.00135 3.12599 1.56022 -1.57220 -2.66659 0.48418 -0.49670 2.65407 -3.13977 -0.00225 -0.00720 3.13032 3.13915 -0.00072 0.00658 -3.13330 0.00370 -3.13747 -3.13713 0.00488 0.00031 3.13987 -3.12424 0.01532 0.00355 -3.13834 -3.13394 0.00736 -0.00231 3.13867 3.13756 -0.00465 -0.00199 3.14019 3.13918 -0.00183 0.00000 3.14101 -3.13955 0.00146 0.00083 -3.14134 -3.14046 0.00055 -0.00145 3.14072 3.14076 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.002950 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.815736e-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 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 6 10 32 10 5 10 19 8 9 7 20 21 11 12 13 22 14 23 16 24 17 25 15 26 15 27 28 18 29 18 30 31 1.9458 1.9237 1.4123 0.9959 1.2485 1.5121 1.5189 1.1018 1.419 1.4197 1.5092 1.1029 1.1013 1.4195 1.4193 1.4118 1.0972 1.4118 1.0935 1.4121 1.0966 1.4126 1.0968 1.4139 1.0957 1.4142 1.0957 1.0958 1.4149 1.0958 1.4143 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 10 1 1 1 5 5 10 4 4 8 1 1 1 7 7 20 6 6 11 5 5 13 5 5 14 2 2 3 7 7 16 7 7 17 8 8 15 9 9 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 32 5 10 19 10 19 19 8 9 9 7 20 21 20 21 21 11 12 12 13 22 22 14 23 23 3 4 4 16 24 24 17 25 25 15 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 99.4428 108.6025 109.646 105.9052 104.74 116.2716 110.9798 108.5688 118.696 122.204 119.0762 108.9785 106.7286 106.4055 111.9598 112.6614 109.7783 120.6092 120.5781 118.8106 120.7019 119.5602 119.7379 120.1263 119.6695 120.1971 121.4138 109.6736 128.9035 120.6272 119.3672 120.0052 120.6673 119.3979 119.9347 119.9618 119.8655 120.1727 120.5141 119.5709 119.9149 119.6194 120.1545 120.2261 120.1283 119.8736 119.9981 120.0828 119.8746 120.0427 119.6825 120.15 120.1674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 6 4 4 4 32 32 1 1 10 10 19 19 1 1 5 5 19 19 4 4 9 9 4 4 8 8 1 1 20 20 21 21 6 6 12 12 6 6 11 11 5 5 22 22 5 5 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 11 11 29 29 12 12 30 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 6 6 6 10 10 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 5 10 19 7 20 21 3 4 8 9 8 9 8 9 2 3 2 3 2 3 13 22 13 22 14 23 14 23 11 12 11 12 11 12 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 18 29 18 29 18 30 18 30 14 28 14 28 13 28 13 28 17 31 17 31 16 31 16 -149.7139 84.0992 -30.5686 -173.9729 64.9433 -52.2389 -1.2658 177.7251 104.3836 -73.8267 -135.5688 46.2209 -10.845 170.9446 -86.1213 92.7721 151.8381 -29.2685 25.8917 -155.215 -178.4614 1.4955 -0.194 179.7628 178.2824 -2.6881 0.0786 179.1081 89.4054 -90.0682 -152.7637 27.7626 -28.45 152.0764 -179.8942 -0.1298 -0.4114 179.353 179.8608 -0.0431 0.3779 -179.5261 0.2134 -179.7633 -179.7434 0.28 0.0168 179.9003 -179.0075 0.8759 0.2022 -179.8129 -179.5607 0.4241 -0.1349 179.8322 179.7686 -0.2644 -0.1151 179.9202 179.8615 -0.1032 0.0009 179.9655 -179.8822 0.0825 0.0476 -179.9843 -179.9372 0.0309 -0.081 179.9508 179.952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,8,9,6,7,5,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.1/rA:32SOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s2s3s4;s7;s7;s8;s9;s13s14;s11;s12;s16s17;s4;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219366 0.000000 3.420906 2.237304 0.000000 1.825647 2.338684 2.482812 0.000000 2.654431 3.672549 3.033829 1.498632 0.000000 1.823662 3.078736 4.285553 2.844556 4.116551 0.000000 2.624820 4.278877 5.232738 4.117447 5.241078 1.492696 0.000000 3.544376 4.666327 4.352129 2.499181 1.405397 4.822874 5.993974 0.000000 3.318296 4.347998 2.932852 2.532369 1.402958 4.989979 5.900449 2.428815 0.000000 2.640764 1.386877 1.204142 1.502755 2.536508 3.310268 4.460983 3.741796 2.995125 0.000000 3.385420 4.507585 5.251058 4.796021 5.942498 2.512101 1.404601 6.907451 6.364032 4.732965 0.000000 3.426202 5.541475 6.462891 5.033707 5.968720 2.511339 1.404387 6.493968 6.674860 5.648997 2.428186 0.000000 4.685924 5.945301 5.288450 3.787008 2.426229 6.115916 7.182563 1.396532 2.798914 4.899151 8.069972 7.583863 0.000000 4.518673 5.699981 4.202855 3.809132 2.424574 6.248875 7.105959 2.797552 1.397467 4.357756 7.612677 7.739857 2.420317 0.000000 5.090543 6.382904 5.230841 4.300972 2.802802 6.733031 7.675388 2.423684 2.424344 5.150508 8.383892 8.149725 1.399042 1.397894 0.000000 4.561750 5.882284 6.484757 6.108324 7.154258 3.794186 2.426473 8.098149 7.471121 6.066079 1.396920 2.798036 9.187844 8.643331 9.435508 0.000000 4.592357 6.705355 7.497145 6.296432 7.176358 3.793978 2.426605 7.749978 7.737142 6.803072 2.798140 1.397258 8.765717 8.755573 9.229110 2.420505 0.000000 5.065136 6.852082 7.510011 6.758102 7.702174 4.296789 2.804095 8.474045 8.095988 6.983586 2.423997 2.423937 9.504495 9.171392 9.825169 1.398737 1.398399 0.000000 2.456201 2.403694 3.282948 1.122167 2.171055 2.866751 4.312668 2.609679 3.444430 2.153525 5.166178 5.136230 3.998503 4.585372 4.808374 6.512284 6.488969 7.082323 0.000000 2.441320 3.569705 4.999129 3.150706 4.338573 1.106146 2.173019 4.736054 5.426130 3.895515 3.405572 2.685073 6.045395 6.598855 6.865605 4.567328 4.060591 4.830576 2.799479 0.000000 2.446923 2.270034 3.857932 2.903950 4.355891 1.111707 2.177077 5.183336 5.196716 2.898564 2.703410 3.397197 6.530563 6.541834 7.117006 4.073232 4.562090 4.833789 2.857980 1.776282 0.000000 3.710477 4.682484 4.873169 2.702419 2.169599 4.625720 5.876889 1.088514 3.418361 4.044897 6.930120 6.287076 2.153866 3.886030 3.407144 8.143985 7.606429 8.443657 2.356444 4.299464 4.997160 0.000000 3.326077 4.093471 2.298667 2.757256 2.170338 4.936069 5.713336 3.423003 1.094352 2.714006 5.937844 6.625836 3.893212 2.161721 3.414221 7.003557 7.594174 7.765078 3.813565 5.570031 5.022696 4.327185 0.000000 3.455211 3.871809 4.544197 4.556641 5.764764 2.724038 2.166267 6.865486 6.095641 4.164694 1.088871 3.416725 8.048352 7.405804 8.287268 2.156904 3.886973 3.409184 4.995039 3.737234 2.513727 6.960584 5.542491 0.000000 3.528138 5.786662 6.776802 4.993827 5.815027 2.723816 2.166541 6.107788 6.663222 5.855029 3.416984 1.088684 7.160567 7.639244 7.863297 3.886691 2.156418 3.408514 4.941395 2.482774 3.721919 5.775258 6.791670 4.319875 0.000000 5.517867 6.781013 6.303945 4.654135 3.412502 6.819119 7.895734 2.155981 3.887803 5.838378 8.884346 8.172015 1.088890 3.407303 2.159814 9.988338 9.362835 10.207888 4.672139 6.598641 7.277894 2.476442 4.982100 8.930343 7.627114 0.000000 5.263338 6.393514 4.624245 4.685302 3.410034 7.029750 7.770909 3.886990 2.155425 5.015124 8.133599 8.428220 3.408697 1.089440 2.160341 9.081604 9.345926 9.650088 5.548521 7.482669 7.294860 4.975469 2.481090 7.877860 8.413315 4.308604 0.000000 6.121710 7.454003 6.216870 5.389419 3.891300 7.784132 8.680778 3.409463 3.410428 6.210270 9.386482 9.088952 2.160389 2.159957 1.088498 10.390303 10.123561 10.733881 5.874107 7.897271 8.196903 4.304072 4.311599 9.310118 8.771817 2.487979 2.489738 0.000000 5.344322 6.352365 6.810501 6.796695 7.839149 4.666780 3.412565 8.882783 8.025384 6.551700 2.156365 3.887071 9.954440 9.201324 10.100731 1.089040 3.407607 2.159541 7.271733 5.514682 4.774513 8.998542 7.433641 2.480641 4.975718 10.807806 9.545573 11.045961 0.000000 5.390722 7.667170 8.459979 7.095467 7.874981 4.666212 3.412525 8.311655 8.462122 7.733082 3.887099 2.156530 9.252275 9.388398 9.755582 3.407671 1.088962 2.159301 7.234315 4.756884 5.504969 8.118164 8.402569 4.975923 2.479748 9.760566 9.989470 10.596166 4.307399 0.000000 6.097031 7.893059 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74109 1.22727 0.97860 1.00728 1.08102 0.87221 1.78842 1.80472 1.80231 0.21281 0.21023 0.21023 0.56780 0.77688 0.75136 0.29673 0.74222 0.65411 1.13231 0.85943 0.94826 0.88319 1.21249 1.03904 1.21382 0.45920 0.24994 0.43772 1.13244 0.85923 0.97475 0.82717 1.09185 1.23179 1.09212 0.35499 0.37033 0.25112 1.17422 0.81394 0.70522 0.85709 0.86894 0.86123 0.94073 0.08404 0.13297 0.34028 1.17434 0.81393 0.75178 0.36883 0.84124 0.84534 0.92126 -0.03674 0.03381 -0.24116 1.17422 0.81408 0.71073 0.88086 0.84572 0.95709 0.89460 0.06799 0.31001 0.20043 1.17436 0.81398 0.75385 0.37393 0.86021 0.89857 0.84305 -0.05304 -0.13599 -0.00233 1.17436 0.81401 0.75367 0.53616 0.86440 0.83848 0.92476 0.13112 0.16715 0.22352 1.17435 0.81399 0.75311 0.55280 0.86329 0.85093 0.91513 0.12153 0.18327 0.10998 1.17460 0.81387 0.80670 0.17848 0.75131 0.88983 0.81993 0.14736 0.08224 0.08234 1.17437 0.81402 0.75421 0.53130 0.88335 0.90472 0.83668 0.09660 0.22175 0.15088 1.17437 0.81404 0.75398 0.53178 0.88370 0.89474 0.84742 0.10595 0.13835 0.24032 1.17438 0.81412 0.75547 0.50934 0.86145 0.84279 0.91873 0.12284 0.19083 0.03926 1.17438 0.81409 0.75542 0.51663 0.85878 0.83150 0.93156 0.09765 0.10956 0.15449 1.17439 0.81414 0.75620 0.52139 0.86995 0.84049 0.90896 0.18422 0.16968 0.00268 1.17439 0.81413 0.75682 0.50363 0.88057 0.89761 0.84304 0.07411 0.07666 0.20115 1.17439 0.81413 0.75660 0.50422 0.88016 0.90783 0.83289 0.07707 0.15952 0.11557 1.17439 0.81415 0.75607 0.51950 0.89379 0.88869 0.83761 0.17410 0.03297 0.15111 0.49971 0.18647 0.51039 0.21709 0.50097 0.19493 0.52025 0.24573 0.51052 0.21181 0.51910 0.24196 0.51919 0.23946 0.51947 0.25041 0.51885 0.24943 0.51930 0.24773 0.51926 0.25062 0.51934 0.25002 0.51933 0.24723 0.47128 0.15261 0.9590 0.2146 1.9053 2.1438 -104.7781 -104.2234 -108.2920 6.0648 -3.7822 -0.4165 0.9864 1.5411 -2.5275 6.0648 -3.7822 -0.4165 16.5095 29.1212 -1.6186 18.0683 -56.9824 -35.7176 -12.0129 -11.4011 18.2822 -13.3459 -6368.2224 -1131.4542 -617.9767 -8.9008 -156.4269 -63.2732 30.5797 -20.6305 -22.1125 -1226.3049 -1143.7238 -343.1639 -20.8617 -38.4698 5.7392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,8,9,6,7,5,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.1/rA:32SOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s2s3s4;s7;s7;s8;s9;s13s14;s11;s12;s16s17;s4;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.364889 0.000000 3.558881 2.321896 0.000000 1.945784 2.397105 2.499530 0.000000 2.837450 3.725848 3.052650 1.512147 0.000000 1.923698 3.282502 4.563518 2.952100 4.238878 0.000000 2.804749 4.556619 5.695709 4.317707 5.498596 1.509194 0.000000 3.761642 4.664173 4.348793 2.522048 1.418993 4.883635 6.162632 0.000000 3.481174 4.482313 3.022351 2.567193 1.419729 5.187441 6.282737 2.446884 0.000000 2.777254 1.412287 1.248460 1.518936 2.574306 3.512085 4.794171 3.746815 3.111940 0.000000 3.594619 4.859579 5.903999 5.096299 6.350151 2.544429 1.419463 7.212296 6.952108 5.198213 0.000000 3.601234 5.803678 6.877958 5.195464 6.167523 2.543867 1.419267 6.604549 6.983017 5.943238 2.443548 0.000000 4.922394 5.970709 5.314503 3.829583 2.460188 6.203649 7.399019 1.411826 2.829911 4.939536 8.453736 7.728166 0.000000 4.707188 5.827481 4.295175 3.855006 2.453727 6.441946 7.495948 2.817973 1.411787 4.474277 8.230065 8.050264 2.444533 0.000000 5.317210 6.466287 5.296014 4.353754 2.842462 6.882643 7.994698 2.446674 2.453734 5.237698 8.910233 8.389315 1.413893 1.414249 0.000000 4.793588 6.255123 7.202824 6.435970 7.612999 3.843522 2.459914 8.449539 8.138580 6.568528 1.412092 2.822978 9.635046 9.360831 10.050886 0.000000 4.798959 7.015198 8.021782 6.515340 7.461548 3.843909 2.460677 7.936941 8.165254 7.173694 2.823988 1.412602 9.004784 9.203139 9.591819 2.446169 0.000000 5.299020 7.210454 8.166990 7.051578 8.105843 4.354601 2.845412 8.772645 8.687980 7.445405 2.449790 2.449167 9.885682 9.807571 10.363924 1.414855 1.414274 0.000000 2.467964 2.420844 3.304539 1.101758 2.166439 2.777547 4.263078 2.605755 3.469165 2.141697 5.195152 5.056493 4.014990 4.618102 4.841237 6.552937 6.444052 7.090380 0.000000 2.477564 3.688105 5.116246 3.104528 4.251105 1.102883 2.176899 4.574533 5.401069 3.949483 3.428359 2.704830 5.890232 6.548972 6.763128 4.606502 4.096890 4.876128 2.583330 0.000000 2.471907 2.470631 4.115946 2.973144 4.439735 1.101343 2.184357 5.201497 5.368792 3.069083 2.719912 3.431071 6.579489 6.709499 7.234530 4.110501 4.613264 4.886928 2.767256 1.803148 0.000000 3.915077 4.617649 4.838500 2.712143 2.180234 4.612699 5.931337 1.097160 3.441269 4.003123 7.084905 6.297173 2.175713 3.915128 3.439357 8.328765 7.669638 8.588102 2.331323 4.083044 4.936505 0.000000 3.434312 4.282171 2.449643 2.786882 2.179023 5.176668 6.162415 3.438387 1.093453 2.874784 6.618071 6.997835 3.923275 2.177544 3.444096 7.772075 8.098423 8.448067 3.840457 5.603334 5.250403 4.345453 0.000000 3.641985 4.239306 5.259962 4.883174 6.214266 2.747201 2.178060 7.211832 6.741215 4.669670 1.096552 3.436903 8.483481 8.084788 8.872163 2.178326 3.920520 3.443170 5.062695 3.755395 2.512095 7.149619 6.290523 0.000000 3.655636 5.989058 7.057661 5.066957 5.880172 2.746997 2.178428 6.091678 6.799932 6.047439 3.437392 1.096806 7.150608 7.758722 7.920561 3.919778 2.178238 3.442388 4.807722 2.493675 3.753142 5.691956 6.985018 4.342570 0.000000 5.761614 6.776609 6.317943 4.697297 3.450023 6.871886 8.056964 2.175842 3.925553 5.861942 9.201917 8.260044 1.095654 3.439813 2.181002 10.362677 9.535565 10.516476 4.686590 6.409831 7.289580 2.501658 5.018902 9.299977 7.568848 0.000000 5.435230 6.554557 4.746472 4.736890 3.443689 7.254367 8.217812 3.913643 2.172646 5.158250 8.837348 8.792775 3.438036 1.095674 2.178570 9.908943 9.869250 10.388573 5.590343 7.463143 7.500698 5.010799 2.502538 8.648982 8.570316 4.346733 0.000000 6.354815 7.542773 6.290857 5.449457 3.938237 7.938822 9.012126 3.440575 3.446126 6.306014 9.938231 9.336573 2.180908 2.181996 1.095776 11.042481 10.503834 11.305214 5.914617 7.792889 8.320689 4.345138 4.348752 9.923997 8.827033 2.515023 2.512307 0.000000 5.579923 6.744971 7.609523 7.161183 8.363415 4.719288 3.450175 9.296962 8.790497 7.101847 2.176249 3.918725 10.485281 10.036606 10.824290 1.095751 3.440056 2.180073 7.344788 5.558278 4.812149 9.228354 8.312454 2.506245 5.015523 11.262324 10.513714 11.818651 0.000000 5.587555 7.963018 8.947238 7.286919 8.116521 4.719214 3.450703 8.455330 8.833739 8.074996 3.919694 2.176685 9.436556 9.773385 10.056152 3.440414 1.095712 2.179998 7.170754 4.796320 5.562794 8.149144 8.848277 5.016223 2.505703 9.878025 10.446607 10.910560 4.347446 0.000000 6.339458 8.266347 9.176965 8.125149 9.148366 5.450327 3.941136 9.813227 9.678874 8.500119 3.442955 3.442698 10.890900 10.767055 11.335718 2.181685 2.181348 1.095726 8.182624 5.951909 5.962972 9.640312 9.410783 4.348607 4.348137 11.511784 11.305636 12.251135 2.513044 2.513470 0.000000 4.142499 0.995897 2.383901 3.264662 4.486632 4.057626 5.179616 5.501093 5.045107 1.970713 5.240037 6.506458 6.745961 6.377969 7.126023 6.581834 7.630283 7.666145 3.396951 4.570566 3.136726 5.525684 4.684276 4.450861 6.800950 7.584078 6.998561 8.179625 6.924918 8.627012 8.682461 0.000000 0.7327641 0.1751390 0.1556708 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= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8484 LenP2D= 26896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.06D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1127.11389551838 -1127.12857275088 -0.014677232495 -1127.34298205646 -0.214409305581 -1126.55544293021 0.787539126251 -1127.37563501674 -0.820192086531 -1127.45576933491 -0.080134318171 -1127.45670146102 -0.000932126110 -1127.45681705165 -0.000115590628 -1127.45683074470 -0.000013693050 -1127.45703650031 -0.000205755611 -1127.45703601322 0.000000487088 -1127.45703693565 -0.000000922430 -1127.45703703186 -0.000000096205 -1127.45703708177 -0.000000049914 -1127.45703708337 -0.000000001596 -1127.45703708339 -0.000000000026 -1127.45703708342 -0.000000000030 -1127.45703708343 -0.000000000004 -1127.45703708 18 1.123726978427e+03 -5.316509149742e+03 1.730003298965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77302459e-01 8.44132157e-02 7.49601595e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 6 6 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 1 1 0.008219665 -0.025463814 -0.021042460 0.015686907 0.009917180 0.025413936 -0.028839562 0.021301389 -0.063381906 -0.020832172 0.006256965 0.015644883 -0.003866960 0.005819456 0.006995056 0.010570727 0.014713788 0.020859733 0.004231676 0.003425755 0.009428514 0.001209779 -0.000253706 0.003327891 0.004750233 0.006199390 -0.010485757 0.014411954 -0.008236409 0.047420409 -0.001653731 0.004101901 -0.001605016 -0.001897768 -0.002910836 0.002723279 -0.004553022 -0.006995837 0.006935115 -0.002646139 0.000262039 -0.008855590 -0.008280753 -0.005724014 -0.003503318 0.003668878 0.007173798 -0.007463464 0.004955097 -0.010013396 0.001697418 0.008677672 -0.003192744 -0.004354771 0.001798042 -0.000323622 -0.012548142 -0.000036957 -0.002540755 -0.002106004 -0.000638172 -0.005553265 -0.004312866 0.002398956 0.000501776 0.005102047 -0.000540147 -0.000771255 0.001233723 -0.002873345 0.004184482 -0.000291694 -0.002850166 -0.002281421 0.003889352 -0.002265434 -0.002911574 0.002982696 -0.001371353 0.000250729 -0.003941973 -0.003950422 -0.002789131 -0.001437615 0.002178741 0.002836522 -0.003066014 0.002217032 -0.004080359 0.000976264 0.004465735 -0.001367252 -0.002292590 -0.002344991 -0.001535780 -0.003941135 0.063381906 0.011654444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.47599156133 -1127.47603272118 -0.000041159850 -1127.47603247287 0.000000248315 -1127.47603287793 -0.000000405063 -1127.47603292818 -0.000000050243 -1127.47603293743 -0.000000009251 -1127.47603293766 -0.000000000237 -1127.47603293769 -0.000000000025 -1127.47603293767 0.000000000018 -1127.47603294 9 1.122651995464e+03 -5.237934364374e+03 1.691373248768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V 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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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74112 1.22722 0.97930 1.00733 1.08317 0.89441 1.78748 1.80690 1.79837 0.21335 0.21020 0.21153 0.54919 0.80023 0.69100 0.34941 0.83391 0.61840 1.13238 0.85936 0.95359 0.89426 1.20990 1.03165 1.19858 0.46012 0.24777 0.44112 1.13254 0.85915 0.97875 0.84958 1.06937 1.24408 1.06158 0.34886 0.38764 0.28628 1.17434 0.81397 0.70618 0.87013 0.84011 0.84741 0.92845 0.10801 0.13800 0.27277 1.17438 0.81398 0.75245 0.39301 0.83746 0.83951 0.90971 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0.81417 0.75639 0.53177 0.90550 0.89317 0.80092 0.16196 0.01201 0.18585 0.50860 0.19055 0.51101 0.22532 0.50673 0.19515 0.51657 0.25609 0.51153 0.21694 0.51558 0.24853 0.51554 0.24844 0.51600 0.25675 0.51573 0.25612 0.51576 0.25441 0.51584 0.25668 0.51586 0.25626 0.51570 0.25407 0.47237 0.14955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O C C 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 H H 0.197464 -0.428725 -0.217830 -0.699361 0.524721 -0.819934 0.486321 -0.430833 -0.341081 0.263303 -0.374427 -0.376037 -0.222373 -0.230295 -0.238168 -0.219008 -0.219879 -0.236179 0.300843 0.263666 0.298122 0.227339 0.271532 0.235891 0.236018 0.227255 0.228146 0.229829 0.227479 0.227882 0.230231 0.378085 0.00000 4.76340577e-01 -7.52210376e-02 8.02690152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2107 -0.1912 2.0402 2.3801 -102.4358 -104.0651 -110.7123 7.3253 -3.6985 -0.6139 3.3019 1.6727 -4.9746 7.3253 -3.6985 -0.6139 35.2479 21.0123 11.2093 23.4642 -62.9625 -35.1601 -18.3996 -13.7079 25.4589 -13.5218 -6910.2185 -1195.4442 -554.7589 75.8323 -167.6919 -43.2790 49.0609 -25.0923 -7.4264 -1361.1816 -1293.3239 -345.4611 -21.3315 -57.5084 15.0055 0 -1127.4760329 5.521E-9 1.441E-5 2.4549113,1.2435754,-3.6984867,5.4461655,-2.7497339,-0.4564172 C01 [X(C15H14O2S1)] 0.4763406 -0.075221 0.8026902 @ -0.000074441 0.000006885 -0.000006401 -0.000001350 0.000008207 -0.000003954 0.000001275 -0.000002006 0.000009524 0.000071825 -0.000008347 -0.000024714 -0.000015151 -0.000012112 0.000000696 0.000072987 0.000013494 0.000023704 -0.000025288 -0.000000766 0.000010026 -0.000001326 0.000003497 -0.000003880 0.000010633 0.000001152 0.000002390 -0.000009165 -0.000001277 -0.000002393 0.000002820 0.000001642 -0.000006710 0.000001131 0.000003619 0.000005921 0.000001953 -0.000000685 -0.000002127 -0.000001100 0.000001238 -0.000006971 -0.000001649 0.000001376 -0.000003415 -0.000000831 0.000003654 0.000005011 -0.000001111 -0.000001923 -0.000000428 0.000002179 -0.000002035 0.000004275 -0.000014043 -0.000002885 0.000001284 -0.000011864 -0.000005255 -0.000003233 -0.000008615 -0.000004795 0.000002232 -0.000000898 -0.000001295 -0.000001155 -0.000001241 0.000000686 -0.000003922 -0.000000129 0.000000556 0.000003468 -0.000000838 -0.000001811 -0.000000044 -0.000001817 -0.000001484 -0.000003366 0.000002191 0.000001719 -0.000003368 0.000000639 -0.000000936 -0.000003050 0.000000736 0.000000559 0.000002107 0.000000209 -0.000000396 0.000002337 0.000000780 0.000000794 0.000002348 0.000001498 -0.000001069 0.000003810 244.22429999999986 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,8,9,6,7,5,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.1/rA:32SOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s2s3s4;s7;s7;s8;s9;s13s14;s11;s12;s16s17;s4;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269283 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,8,9,6,7,5,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.1/rA:32SOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s2s3s4;s7;s7;s8;s9;s13s14;s11;s12;s16s17;s4;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9121.inp" -scrdir="/scratch/" chk=000269283-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 000269283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 12 12 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 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.076525 0.030478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.077352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.4330859289 216 500 216 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,8,9,6,7,5,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.1/rA:32SOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s2s3s4;s7;s7;s8;s9;s13s14;s11;s12;s16s17;s4;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.364889 0.000000 3.558881 2.321896 0.000000 1.945784 2.397105 2.499530 0.000000 2.837450 3.725848 3.052650 1.512148 0.000000 1.923698 3.282502 4.563518 2.952100 4.238879 0.000000 2.804749 4.556619 5.695709 4.317707 5.498596 1.509194 0.000000 3.761641 4.664172 4.348793 2.522047 1.418992 4.883634 6.162631 0.000000 3.481174 4.482314 3.022351 2.567193 1.419729 5.187442 6.282737 2.446883 0.000000 2.777254 1.412287 1.248460 1.518936 2.574306 3.512085 4.794171 3.746814 3.111941 0.000000 3.594619 4.859580 5.903999 5.096300 6.350152 2.544430 1.419463 7.212296 6.952108 5.198214 0.000000 3.601234 5.803678 6.877958 5.195464 6.167524 2.543868 1.419268 6.604549 6.983018 5.943238 2.443549 0.000000 4.922394 5.970709 5.314503 3.829584 2.460188 6.203649 7.399019 1.411827 2.829911 4.939537 8.453737 7.728166 0.000000 4.707188 5.827481 4.295175 3.855006 2.453727 6.441946 7.495948 2.817972 1.411788 4.474277 8.230066 8.050264 2.444532 0.000000 5.317209 6.466286 5.296014 4.353754 2.842461 6.882643 7.994698 2.446674 2.453734 5.237698 8.910233 8.389315 1.413893 1.414248 0.000000 4.793588 6.255124 7.202824 6.435970 7.613000 3.843522 2.459914 8.449539 8.138581 6.568529 1.412092 2.822978 9.635046 9.360832 10.050886 0.000000 4.798959 7.015198 8.021782 6.515340 7.461548 3.843909 2.460677 7.936940 8.165254 7.173694 2.823988 1.412601 9.004784 9.203139 9.591818 2.446169 0.000000 5.299020 7.210454 8.166990 7.051579 8.105844 4.354601 2.845412 8.772645 8.687980 7.445405 2.449789 2.449167 9.885683 9.807572 10.363924 1.414854 1.414275 0.000000 2.467964 2.420843 3.304539 1.101758 2.166440 2.777547 4.263078 2.605755 3.469165 2.141697 5.195152 5.056493 4.014991 4.618102 4.841237 6.552938 6.444052 7.090380 0.000000 2.477564 3.688105 5.116246 3.104528 4.251106 1.102883 2.176900 4.574532 5.401069 3.949483 3.428359 2.704831 5.890232 6.548972 6.763128 4.606502 4.096889 4.876129 2.583330 0.000000 2.471907 2.470631 4.115946 2.973144 4.439736 1.101343 2.184356 5.201497 5.368792 3.069083 2.719912 3.431071 6.579490 6.709500 7.234530 4.110501 4.613263 4.886927 2.767256 1.803148 0.000000 3.915077 4.617649 4.838501 2.712143 2.180234 4.612700 5.931338 1.097161 3.441269 4.003123 7.084906 6.297173 2.175714 3.915128 3.439357 8.328765 7.669638 8.588102 2.331323 4.083044 4.936506 0.000000 3.434312 4.282171 2.449643 2.786883 2.179023 5.176669 6.162415 3.438386 1.093453 2.874784 6.618071 6.997835 3.923275 2.177544 3.444096 7.772075 8.098423 8.448067 3.840457 5.603334 5.250403 4.345453 0.000000 3.641985 4.239306 5.259961 4.883175 6.214267 2.747201 2.178060 7.211832 6.741215 4.669670 1.096552 3.436903 8.483481 8.084788 8.872163 2.178326 3.920520 3.443169 5.062695 3.755395 2.512095 7.149619 6.290523 0.000000 3.655636 5.989058 7.057661 5.066957 5.880172 2.746997 2.178428 6.091678 6.799932 6.047438 3.437392 1.096806 7.150608 7.758722 7.920561 3.919777 2.178237 3.442388 4.807723 2.493675 3.753142 5.691956 6.985018 4.342570 0.000000 5.761613 6.776608 6.317943 4.697297 3.450023 6.871885 8.056964 2.175843 3.925553 5.861942 9.201917 8.260043 1.095654 3.439813 2.181002 10.362677 9.535564 10.516476 4.686590 6.409831 7.289580 2.501658 5.018902 9.299977 7.568847 0.000000 5.435230 6.554558 4.746472 4.736891 3.443689 7.254367 8.217812 3.913642 2.172647 5.158251 8.837348 8.792776 3.438036 1.095674 2.178570 9.908943 9.869250 10.388574 5.590344 7.463144 7.500699 5.010800 2.502538 8.648982 8.570316 4.346734 0.000000 6.354814 7.542773 6.290857 5.449457 3.938236 7.938822 9.012126 3.440574 3.446126 6.306014 9.938230 9.336573 2.180907 2.181995 1.095776 11.042481 10.503833 11.305214 5.914616 7.792888 8.320689 4.345137 4.348752 9.923997 8.827032 2.515023 2.512307 0.000000 5.579924 6.744971 7.609522 7.161184 8.363416 4.719289 3.450175 9.296962 8.790498 7.101847 2.176249 3.918725 10.485281 10.036606 10.824290 1.095751 3.440057 2.180073 7.344789 5.558278 4.812149 9.228354 8.312454 2.506245 5.015524 11.262324 10.513714 11.818651 0.000000 5.587555 7.963019 8.947238 7.286920 8.116522 4.719214 3.450704 8.455330 8.833740 8.074996 3.919694 2.176686 9.436556 9.773385 10.056153 3.440413 1.095712 2.179998 7.170754 4.796320 5.562794 8.149145 8.848278 5.016224 2.505703 9.878024 10.446607 10.910559 4.347447 0.000000 6.339458 8.266347 9.176965 8.125149 9.148367 5.450327 3.941137 9.813227 9.678874 8.500119 3.442955 3.442698 10.890900 10.767055 11.335718 2.181685 2.181349 1.095726 8.182624 5.951909 5.962972 9.640313 9.410784 4.348607 4.348137 11.511784 11.305636 12.251135 2.513045 2.513470 0.000000 4.142498 0.995897 2.383901 3.264661 4.486632 4.057625 5.179615 5.501093 5.045107 1.970712 5.240038 6.506458 6.745961 6.377969 7.126023 6.581834 7.630282 7.666145 3.396951 4.570566 3.136726 5.525684 4.684276 4.450861 6.800949 7.584078 6.998562 8.179625 6.924918 8.627012 8.682461 0.000000 C15H14O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,8,9,6,7,5,4,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,17.1/rA:32SOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s2s3s4;s7;s7;s8;s9;s13s14;s11;s12;s16s17;s4;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7327640 0.1751390 0.1556708 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8484 LenP2D= 26896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.06D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1127.14130208544 -1127.09988528081 0.041416804626 -1127.33608962404 -0.236204343225 -1127.26194195514 0.074147668894 -1127.45702595671 -0.195084001564 -1127.47486218770 -0.017836230996 -1127.47567686757 -0.000814679867 -1127.47602327891 -0.000346411337 -1127.47603370146 -0.000010422553 -1127.47602801248 0.000005688981 -1127.47602749235 0.000000520128 -1127.47602839626 -0.000000903913 -1127.47602845328 -0.000000057019 -1127.47602849736 -0.000000044080 -1127.47602850189 -0.000000004524 -1127.47602850212 -0.000000000236 -1127.47602850213 -0.000000000009 -1127.47602850212 0.000000000016 -1127.47602850 18 1.122652001716e+03 -5.237934400196e+03 1.691373284049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753427. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 4.74D+02 9.92D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 9.68D+01 2.06D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 3.68D-01 8.26D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 1.81D-04 9.41D-04. 75 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 4.69D-08 1.96D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 5.32D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.08D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.288 -10.419 165.807 -0.985 15.914 139.139 425.930 -17.354 317.839 3.726 49.154 296.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1979.800S 2018-02-28T15:02:24.000+01:00 -88.08730 -18.81850 -18.77402 -10.04711 -9.95926 -9.93216 -9.92596 -9.92476 -9.91145 -9.91121 -9.91104 -9.91088 -9.91071 -9.91063 -9.90953 -9.90895 -9.90708 -9.90440 -7.68718 -5.71106 -5.70630 -5.69569 -1.02292 -0.94362 -0.78823 -0.78380 -0.74592 -0.71441 -0.67873 -0.67682 -0.67036 -0.64454 -0.58951 -0.56631 -0.55101 -0.55047 -0.52684 -0.51710 -0.46478 -0.46412 -0.45400 -0.42786 -0.42033 -0.41806 -0.41100 -0.40771 -0.39349 -0.37874 -0.37822 -0.37579 -0.37149 -0.36051 -0.35814 -0.34839 -0.32981 -0.31770 -0.31183 -0.30392 -0.30356 -0.30319 -0.28614 -0.28188 -0.24480 -0.23104 -0.22968 -0.22691 -0.21972 -0.19573 -0.07919 -0.05421 -0.04246 -0.03944 -0.03834 0.00545 0.02755 0.04014 0.08197 0.09003 0.09362 0.09851 0.10726 0.11948 0.12770 0.13046 0.13291 0.13570 0.14202 0.14966 0.15179 0.15327 0.16286 0.17355 0.17589 0.19947 0.20856 0.21209 0.21659 0.22840 0.23627 0.25682 0.25821 0.25960 0.26860 0.27848 0.28439 0.28520 0.29221 0.29650 0.30232 0.32231 0.32707 0.33074 0.33731 0.33873 0.34813 0.35277 0.35471 0.35802 0.35979 0.36556 0.36861 0.37807 0.38974 0.39346 0.39914 0.40082 0.40700 0.41606 0.41867 0.42216 0.43270 0.43478 0.45005 0.45595 0.46623 0.47537 0.47906 0.49201 0.49728 0.50557 0.51790 0.54721 0.58783 0.59410 0.60475 0.60790 0.61156 0.61856 0.62201 0.62464 0.63905 0.65740 0.66272 0.67417 0.68495 0.71216 0.72124 0.72395 0.74811 0.76194 0.78352 0.79065 0.81109 0.85580 0.88889 0.90619 0.90987 0.91399 0.92050 0.93352 0.96381 0.96565 0.97796 1.00024 1.02649 1.03352 1.03837 1.06834 1.09247 1.10042 1.11714 1.15030 1.17433 1.20527 1.22268 1.23234 1.29585 1.30147 1.30598 1.34301 1.47709 1.49069 1.58502 1.67828 5.15949 5.16984 5.27389 7.41021 22.28703 22.32106 22.43287 22.51903 22.53544 22.54793 22.55251 22.61129 22.62478 22.66014 22.66507 22.67156 22.68349 22.76925 22.77451 41.44716 41.52206 191.64388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O C C 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 H H 0.197502 -0.428726 -0.217813 -0.699376 0.524773 -0.819920 0.486292 -0.430842 -0.341144 0.263256 -0.374410 -0.376034 -0.222371 -0.230288 -0.238174 -0.219009 -0.219872 -0.236182 0.300850 0.263666 0.298111 0.227344 0.271553 0.235889 0.236016 0.227253 0.228146 0.229833 0.227478 0.227880 0.230232 0.378087 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 O C C C C C C C C C C C C C C C 0.197502 -0.050639 -0.217813 -0.398526 0.524773 -0.258143 0.486292 -0.203498 -0.069591 0.263256 -0.138522 -0.140017 0.004882 -0.002143 -0.008341 0.008469 0.008008 -0.005950 0.00000 -4.86987756e-01 -9.42678047e-02 -7.94242521e-01 2.69288004e+02 -1.04190521e+01 1.65806899e+02 -9.85202970e-01 1.59142173e+01 1.39139425e+02 -12.3204 -4.6877 -0.0017 0.0005 0.0008 6.8379 10.4232 24.0483 26.6896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1283 23.7973 26.3631 43.6679 56.6906 67.0247 97.6666 119.9635 168.9072 172.0385 222.3957 271.8293 317.8894 329.1167 331.9922 401.8023 402.4539 470.5695 490.5870 539.7000 551.7120 575.1538 614.5110 616.1652 632.6938 641.0696 669.0769 699.9012 701.0820 719.7760 773.8890 783.4647 804.7917 828.7943 849.2859 851.5237 887.1853 899.6923 925.4591 929.6719 975.5695 976.5834 989.8737 990.1924 996.5277 997.4872 1025.6308 1026.9721 1034.9922 1072.0087 1085.2662 1125.3786 1167.6322 1172.9307 1173.6973 1187.5113 1193.5524 1196.6730 1220.4011 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