Gaussian 09 GINC-KIMIK2020 CBGUSER 000096158 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.2422999999999 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,7,12,8,11,6,4,9,13,5,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32SON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s2s6;s1s3;s7s10;s8s9;s1;s13;s13;s14;s15;s16s17;s2;s6;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18701.inp" -scrdir="/scratch/" chk=000096158.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000096158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 14 12 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 R34 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 10 13 9 19 5 10 5 6 7 8 9 20 11 21 12 22 12 11 23 24 14 15 16 25 17 26 18 27 18 28 29 30 31 32 1.7839 1.7865 1.3601 1.4272 1.3465 1.3526 1.4107 1.4051 1.4014 1.3923 1.3919 1.0882 1.3874 1.0876 1.397 1.0887 1.3893 1.3802 1.0849 1.0847 1.3928 1.3929 1.3949 1.0871 1.3948 1.0872 1.3946 1.0861 1.395 1.0861 1.0861 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 9 5 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 2 2 6 1 1 3 7 7 10 8 8 9 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 30 30 31 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 19 10 6 7 7 4 8 8 9 20 20 11 21 21 12 22 22 6 12 12 3 11 11 10 23 23 9 24 24 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 101.2147 117.1099 118.2137 120.335 118.0775 121.5875 121.8516 120.0882 118.0602 120.3928 120.281 119.3262 120.2035 120.7085 119.088 121.61 119.7159 118.6742 120.1984 120.2187 119.5829 116.4321 119.4459 124.122 117.5317 120.076 122.3923 120.0191 116.1204 123.8605 119.8523 119.86 120.2877 119.8541 121.4297 118.7151 119.8533 121.1542 118.9925 120.005 120.0056 119.9894 119.9993 120.0189 119.9817 120.0006 120.001 119.9984 107.1761 111.5263 111.5315 107.006 107.0041 112.2497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 19 19 9 9 9 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 20 20 4 4 21 21 5 5 22 22 2 2 6 6 1 1 3 3 1 1 15 15 1 1 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 28 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 13 13 9 9 19 19 19 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 11 14 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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= 10440 NPrTT= 53087 LenC2= 8990 LenP2D= 28842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00602 0.01038 0.01682 0.01958 0.01998 0.02038 0.02083 0.02106 0.02134 0.02135 0.02156 0.02157 0.02158 0.02159 0.02161 0.02167 0.02170 0.02177 0.02183 0.02184 0.02202 0.02220 0.02257 0.02265 0.02333 0.02411 0.09983 0.10711 0.13958 0.15629 0.15974 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16017 0.16036 0.16070 0.16123 0.21222 0.22003 0.22061 0.22342 0.22783 0.23519 0.23599 0.24393 0.24550 0.24912 0.25018 0.25160 0.26260 0.27222 0.31308 0.33709 0.34212 0.34266 0.34441 0.34968 0.35026 0.35107 0.35142 0.35264 0.35270 0.35305 0.35415 0.35655 0.35896 0.39344 0.40387 0.41933 0.42361 0.42790 0.43776 0.45016 0.45503 0.46054 0.46372 0.46613 0.46673 0.46822 0.47013 0.47429 0.49658 0.51453 0.54434 0.56359 RFO step: Lambda=-1.45977774D-08. 1 2 0.00074353 0.00000025 0.00000015 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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.49321 3.48212 2.65225 2.76890 2.62794 2.51366 2.74032 2.68805 2.72088 2.69522 2.65165 2.06947 2.62732 2.07096 2.64320 2.06767 2.70812 2.72240 2.06785 2.06734 2.67107 2.67080 2.66999 2.06588 2.67355 2.06893 2.67467 2.07055 2.67135 2.07034 2.07076 2.07831 2.09248 2.09255 1.81677 2.05966 2.06504 2.08957 2.04282 2.15080 2.13337 2.07666 2.07315 2.09783 2.10900 2.07635 2.09426 2.08764 2.10128 2.11034 2.05630 2.11654 2.02001 2.16172 2.10145 2.11384 2.00515 2.16416 2.06670 2.12075 2.09573 2.09403 2.08492 2.10423 2.11696 2.05748 2.10673 2.08337 2.09425 2.10553 2.08688 2.09251 2.10378 2.10097 2.08561 2.09658 2.09669 2.08729 2.09918 2.09165 2.09556 2.09598 1.83181 1.94540 1.94512 1.91253 1.91272 1.91450 -0.08058 3.06978 1.07584 -2.13350 3.14123 -0.00056 -3.13987 1.07445 -1.07092 0.00505 -3.13670 -3.13907 -0.00706 3.13931 -0.00212 -0.00080 3.14096 0.00021 -3.14130 3.14022 -0.00129 -0.00165 -3.14085 3.14148 0.00228 -3.13934 0.00529 0.00209 -3.13646 -3.14002 0.00176 0.00149 -3.13991 -0.00004 -3.13696 3.13914 0.00223 -0.00016 -3.14045 3.13829 -0.00200 3.13999 -0.00292 -0.00181 3.13846 3.13720 -0.00900 0.00466 -3.14154 3.07617 -0.07457 0.00423 3.13667 -3.06698 0.08044 0.00728 -3.12848 -0.01177 3.13717 3.13903 0.00479 -0.01133 3.13758 3.12439 -0.00988 0.00776 -3.13380 -3.14122 0.00039 0.00388 -3.13773 3.13810 -0.00351 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00013 0.00023 -0.00014 -0.00019 -0.00018 -0.00020 0.00024 0.00021 0.00027 0.00007 0.00006 0.00006 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00005 0.00002 0.00005 0.00001 0.00013 0.00001 0.00013 0.00004 0.00005 0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00009 -0.00010 -0.00003 0.00000 0.00006 0.00000 0.00005 -0.00001 -0.00007 -0.00003 -0.00009 -0.00009 -0.00017 0.00000 -0.00007 -0.00005 -0.00009 0.00000 -0.00004 0.00007 0.00011 0.00002 0.00006 -0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00001 0.00001 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-0.00003 0.00004 0.00005 -0.00002 0.00004 -0.00003 0.00005 0.00008 -0.00001 -0.00003 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00019 0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00009 0.00001 -0.00003 0.00002 0.00007 -0.00006 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00011 -0.00008 0.00011 -0.00016 0.00004 -0.00005 0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00010 -0.00024 -0.00045 -0.00066 -0.00083 -0.00091 0.00088 0.00088 0.00091 -0.00006 -0.00007 -0.00013 0.00023 -0.00011 -0.00010 -0.00011 -0.00010 0.00005 0.00007 0.00006 0.00007 0.00012 0.00007 0.00012 0.00006 0.00006 0.00008 0.00005 0.00007 -0.00003 0.00004 -0.00005 0.00003 0.00003 -0.00001 0.00008 0.00005 0.00004 0.00011 0.00002 0.00009 -0.00001 -0.00008 -0.00009 -0.00016 0.00013 0.00016 -0.00022 -0.00019 -0.00017 -0.00019 0.00005 0.00003 0.00016 0.00024 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00007 -0.00002 0.00004 -0.00002 0.00004 0.00002 -0.00003 0.00003 -0.00003 3.49326 3.48220 2.65224 2.76887 2.62790 2.51366 2.74032 2.68803 2.72087 2.69525 2.65162 2.06947 2.62731 2.07097 2.64315 2.06767 2.70815 2.72237 2.06784 2.06733 2.67106 2.67081 2.67000 2.06586 2.67354 2.06892 2.67467 2.07055 2.67133 2.07034 2.07076 2.07830 2.09249 2.09255 1.81695 2.05970 2.06504 2.08955 2.04280 2.15083 2.13338 2.07664 2.07316 2.09783 2.10900 2.07635 2.09427 2.08763 2.10128 2.11034 2.05621 2.11663 2.02002 2.16169 2.10147 2.11390 2.00510 2.16415 2.06670 2.12078 2.09569 2.09401 2.08503 2.10414 2.11707 2.05732 2.10677 2.08332 2.09429 2.10553 2.08685 2.09250 2.10381 2.10099 2.08559 2.09658 2.09670 2.08730 2.09917 2.09165 2.09558 2.09596 1.83180 1.94541 1.94514 1.91253 1.91274 1.91445 -0.08048 3.06954 1.07539 -2.13416 3.14040 -0.00147 -3.13899 1.07533 -1.07001 0.00499 -3.13677 -3.13920 -0.00683 3.13920 -0.00222 -0.00091 3.14086 0.00026 -3.14123 3.14028 -0.00121 -0.00153 -3.14078 -3.14158 0.00235 -3.13928 0.00537 0.00214 -3.13639 -3.14005 0.00181 0.00144 -3.13989 -0.00001 -3.13696 3.13923 0.00228 -0.00011 -3.14034 3.13831 -0.00191 3.13998 -0.00300 -0.00190 3.13830 3.13733 -0.00884 0.00444 3.14146 3.07600 -0.07476 0.00427 3.13670 -3.06682 0.08068 0.00724 -3.12844 -0.01179 3.13715 3.13903 0.00479 -0.01133 3.13759 3.12432 -0.00995 0.00774 -3.13377 -3.14124 0.00043 0.00391 -3.13777 3.13813 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.003050 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.273935e-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 R34 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 10 13 9 19 5 10 5 6 7 8 9 20 11 21 12 22 12 11 23 24 14 15 16 25 17 26 18 27 18 28 29 30 31 32 1.8485 1.8427 1.4035 1.4652 1.3906 1.3302 1.4501 1.4225 1.4398 1.4262 1.4032 1.0951 1.3903 1.0959 1.3987 1.0942 1.4331 1.4406 1.0943 1.094 1.4135 1.4133 1.4129 1.0932 1.4148 1.0948 1.4154 1.0957 1.4136 1.0956 1.0958 1.0998 1.1073 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 9 5 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 2 2 6 1 1 3 7 7 10 8 8 9 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 30 30 31 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 19 10 6 7 7 4 8 8 9 20 20 11 21 21 12 22 22 6 12 12 3 11 11 10 23 23 9 24 24 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 104.093 118.0096 118.3179 119.7233 117.0449 123.2318 122.2331 118.9841 118.7828 120.1967 120.837 118.9663 119.9925 119.613 120.3943 120.9133 117.8175 121.2689 115.7381 123.8575 120.4045 121.1139 114.8869 123.9972 118.4134 121.5098 120.0763 119.9792 119.4574 120.5634 121.2929 117.885 120.7066 119.3683 119.9919 120.6378 119.5693 119.892 120.5378 120.3768 119.4969 120.125 120.1314 119.5931 120.2741 119.8425 120.0667 120.0909 104.9548 111.4631 111.4473 109.58 109.5905 109.6927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 19 19 9 9 9 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 20 20 4 4 21 21 5 5 22 22 2 2 6 6 1 1 3 3 1 1 15 15 1 1 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 13 13 9 9 19 19 19 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 11 14 15 6 12 30 31 32 4 8 1 11 3 8 3 8 9 20 9 20 11 21 11 21 12 22 12 22 2 12 2 12 10 23 10 23 9 24 9 24 8 24 8 24 7 23 7 23 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 -4.6167 175.8853 61.6412 -122.2405 179.979 -0.0322 -179.901 61.5615 -61.3591 0.2896 -179.7197 -179.8553 -0.4046 179.8693 -0.1214 -0.0456 179.9637 0.012 -179.983 179.9214 -0.0737 -0.0945 -179.9576 -180.0062 0.1308 -179.8711 0.3031 0.1199 -179.7058 -179.9097 0.1011 0.0854 -179.9038 -0.0023 -179.7344 179.8596 0.1276 -0.009 -179.9344 179.8107 -0.1148 179.9079 -0.1675 -0.1038 179.8208 179.7486 -0.5154 0.2669 180.003 176.2517 -4.2727 0.2423 179.7179 -175.7248 4.6091 0.4174 -179.2487 -0.6745 179.7466 179.8534 0.2745 -0.6494 179.7702 179.0145 -0.5659 0.4449 -179.5537 -179.9789 0.0225 0.2224 -179.7789 179.8 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.2422999999999 AuxInfo=1/0/N:19,18,16,17,14,15,7,12,8,11,6,4,9,13,5,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32SON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s2s6;s1s3;s7s10;s8s9;s1;s13;s13;s14;s15;s16s17;s2;s6;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.043847 0.000000 2.675742 5.528224 0.000000 4.513858 3.669737 2.410004 0.000000 3.936574 4.181911 1.346545 1.410694 0.000000 5.918118 2.385693 3.683414 1.405124 2.442678 0.000000 4.018732 4.835280 2.782438 1.401418 2.411434 2.449743 0.000000 5.043266 3.657253 2.373058 2.403398 1.392284 2.775334 3.674727 0.000000 6.697547 1.360071 4.168197 2.427068 2.821843 1.391883 3.717243 2.413230 0.000000 1.783864 6.298578 1.352553 2.730441 2.316169 4.135180 2.366465 3.598211 4.966989 0.000000 2.740045 6.066721 2.414275 2.417682 2.763729 3.712182 1.387414 4.155882 4.844577 1.380198 0.000000 6.327420 2.383673 3.658261 2.788636 2.434952 2.403481 4.189877 1.397006 1.389280 4.751104 5.019773 0.000000 1.786525 8.413613 3.143625 5.153416 4.367757 6.483456 4.902794 5.226965 7.080489 2.759250 3.810116 6.538187 0.000000 2.758427 8.333309 3.652534 5.188223 4.619883 6.417893 4.874014 5.497518 7.068321 3.224588 3.932076 6.667240 1.392845 0.000000 2.758549 9.122401 3.859551 6.111974 5.094119 7.394795 6.066272 5.678382 7.794956 3.824519 5.037023 7.036261 1.392865 2.415985 0.000000 4.058677 8.975956 4.673229 6.173909 5.523700 7.282557 6.023795 6.169938 7.775155 4.497760 5.225487 7.276106 2.412464 1.394879 2.789696 0.000000 4.058684 9.713060 4.836795 6.968215 5.926100 8.156585 7.023486 6.331729 8.441238 4.945558 6.100443 7.615790 2.412404 2.789650 1.394803 2.415866 0.000000 4.572154 9.644463 5.183185 6.995347 6.115401 8.105806 7.005073 6.557564 8.431974 5.221052 6.179112 7.727543 2.785629 2.415814 2.416032 1.394593 1.395000 0.000000 8.930992 1.427239 6.300114 4.804198 4.994638 3.669472 6.081318 4.107368 2.378226 7.256695 7.220717 2.710592 9.163018 9.132504 9.702547 9.646405 10.187846 10.161023 0.000000 6.560569 2.618824 4.572580 2.168115 3.429777 1.088239 2.699899 3.863565 2.146007 4.792626 4.080894 3.386508 7.215156 7.052755 8.230118 7.946953 9.008210 8.880033 4.036938 0.000000 4.878480 4.991417 3.869928 2.168729 3.408753 2.705508 1.087552 4.566608 4.091016 3.354249 2.138875 4.846952 5.805887 5.653982 7.035563 6.787925 7.975391 7.867233 6.347990 2.498668 0.000000 5.112104 4.524879 2.616248 3.396276 2.150922 3.863824 4.558003 1.088700 3.390087 3.962728 4.798933 2.143934 5.099022 5.510464 5.281211 6.052553 5.844743 6.207356 4.714974 4.952009 5.522081 0.000000 2.909013 6.976658 3.397555 3.401695 3.848531 4.593236 2.147214 5.240732 5.814377 2.164768 1.084883 6.080646 4.097825 4.151509 5.401188 5.487307 6.484376 6.520352 8.191217 4.780510 2.459844 5.865134 0.000000 7.155364 2.692228 4.485152 3.871124 3.383295 3.412329 5.271687 2.112493 2.187717 5.677606 6.057474 1.084745 7.242104 7.401301 7.579389 7.882062 8.049656 8.193603 2.412010 4.317679 5.926332 2.397036 7.128290 0.000000 2.916075 8.009384 3.713777 4.781942 4.511531 5.975470 4.261945 5.546491 6.786952 3.046379 3.368618 6.600690 2.168160 1.087098 3.409632 2.141160 3.876537 3.392099 8.937200 6.472757 4.900369 5.768050 3.453079 7.434883 0.000000 2.911371 9.415120 4.063220 6.437771 5.339528 7.728426 6.435255 5.855343 8.078178 4.097625 5.386223 7.245702 2.165434 3.407992 1.087250 3.876824 2.144217 3.394460 9.946119 8.599998 7.435216 5.362694 5.763876 7.741342 4.320421 0.000000 4.912627 9.152410 5.362791 6.529508 6.042158 7.524543 6.348561 6.675269 8.034950 5.160014 5.680973 7.648867 3.397123 2.154202 3.875811 1.086115 3.400075 2.153773 9.841941 8.099103 6.997247 6.652840 5.889655 8.256997 2.460368 4.962928 0.000000 4.912787 10.404101 5.614173 7.822403 6.685163 8.978005 7.968434 6.938424 9.151662 5.843244 7.063689 8.214823 3.397125 3.875721 2.154240 3.399919 1.086072 2.154022 10.767431 9.878470 8.951820 6.312516 7.477862 8.538447 4.962589 2.465157 4.296755 0.000000 5.658249 10.290338 6.139500 7.865551 6.982010 8.896092 7.939660 7.302269 9.136785 6.255008 7.184291 8.398734 3.871724 3.400059 3.400237 2.153879 2.154218 1.086094 10.722664 9.670104 8.780052 6.901071 7.533240 8.778976 4.285437 4.288525 2.480540 2.480757 0.000000 9.934534 2.039302 7.331546 5.676296 6.007590 4.424484 6.873509 5.186422 3.272815 8.228815 8.087292 3.790037 10.191788 10.108593 10.767643 10.611258 11.240982 11.166240 1.094895 4.567617 7.007066 5.809782 9.012533 3.490078 9.858323 11.028492 10.748634 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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AuxInfo=1/0/N:19,18,16,17,14,15,7,12,8,11,6,4,9,13,5,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32SON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s2s6;s1s3;s7s10;s8s9;s1;s13;s13;s14;s15;s16s17;s2;s6;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.219279 0.000000 2.779854 5.639936 0.000000 4.641524 3.696109 2.487551 0.000000 4.068367 4.249317 1.390648 1.450116 0.000000 6.063255 2.376814 3.769507 1.422453 2.484281 0.000000 4.086957 4.894852 2.848487 1.439828 2.464679 2.518191 0.000000 5.203758 3.760527 2.426990 2.475619 1.426249 2.842151 3.769047 0.000000 6.846740 1.403513 4.237877 2.449521 2.847582 1.403192 3.788550 2.452207 0.000000 1.848526 6.384901 1.330171 2.795634 2.336282 4.216173 2.431975 3.634365 5.025859 0.000000 2.780976 6.124824 2.446990 2.451009 2.795547 3.771555 1.390316 4.221795 4.899513 1.440630 0.000000 6.482149 2.502937 3.712746 2.843932 2.457713 2.461313 4.282300 1.398720 1.433073 4.793460 5.083411 0.000000 1.842658 8.666283 3.056341 5.457835 4.433311 6.805188 5.339677 5.151167 7.263249 2.910540 4.241606 6.542599 0.000000 2.845864 8.480613 3.162388 5.596648 4.402863 6.839066 5.734179 4.841898 7.101175 3.431982 4.822907 6.219906 1.413468 0.000000 2.798019 9.595713 4.120184 6.472037 5.439819 7.792583 6.346688 6.059738 8.207372 3.986161 5.238179 7.434938 1.413326 2.456745 0.000000 4.153287 9.260616 4.277394 6.708852 5.391347 7.855683 7.006923 5.524943 7.920864 4.746685 6.167962 6.858419 2.439877 1.412898 2.828139 0.000000 4.123652 10.299004 5.033423 7.461372 6.273693 8.705425 7.522208 6.625596 8.933404 5.166841 6.502830 7.984250 2.443883 2.833320 1.414784 2.448032 0.000000 4.661943 10.144623 5.099651 7.566050 6.253465 8.734317 7.810858 6.387849 8.803422 5.480231 6.899918 7.722034 2.821883 2.453994 2.451086 1.415376 1.413616 0.000000 9.212027 1.465240 6.502806 4.907774 5.147741 3.719744 6.213180 4.290119 2.459330 7.425698 7.358463 2.891879 9.419639 9.091200 10.296093 9.688715 10.834935 10.551042 0.000000 6.714485 2.561399 4.674962 2.195370 3.484741 1.095116 2.785416 3.937027 2.157920 4.903004 4.165098 3.447245 7.648099 7.764231 8.634924 8.845006 9.625151 9.720708 4.023644 0.000000 4.942954 5.034255 3.944370 2.198530 3.465582 2.771060 1.095905 4.665593 4.165306 3.437003 2.162353 4.947056 6.338055 6.780854 7.315726 8.077573 8.537141 8.875058 6.450717 2.588570 0.000000 5.235231 4.672350 2.622541 3.457631 2.165148 3.936117 4.627892 1.094163 3.454633 3.947680 4.830847 2.177697 4.795906 4.311431 5.614808 4.759991 5.973505 5.590161 4.964532 5.031085 5.601164 0.000000 2.861619 7.059461 3.416068 3.456166 3.888492 4.683659 2.172707 5.314617 5.897328 2.202925 1.094261 6.162945 4.590705 5.338007 5.496271 6.718256 6.848760 7.375090 8.347075 4.906065 2.516728 5.895254 0.000000 7.361938 2.780295 4.583906 3.937918 3.444091 3.452446 5.376128 2.158296 2.201113 5.754567 6.146318 1.093988 7.219082 6.769514 8.045246 7.219631 8.435045 8.052714 2.573966 4.348683 6.028033 2.504709 7.232159 0.000000 2.985215 7.936436 2.888354 5.114944 3.991598 6.309583 5.287318 4.452114 6.583165 3.204215 4.488219 5.769200 2.176663 1.093217 3.444625 2.183046 3.926517 3.447620 8.573272 7.212134 6.309159 4.034432 5.060073 6.350846 0.000000 2.903178 9.924975 4.542539 6.691064 5.823930 8.024109 6.401360 6.574576 8.554429 4.183730 5.243054 7.907468 2.176798 3.445441 1.094831 3.922873 2.185025 3.446080 10.708481 8.784073 7.284723 6.252198 5.348126 8.582094 4.343707 0.000000 5.017787 9.355872 4.803350 7.103588 5.754749 8.144113 7.533676 5.690203 8.073548 5.419299 6.812255 6.934587 3.431535 2.172856 3.923821 1.095689 3.442062 2.181856 9.663819 9.158643 8.603845 4.845993 7.427833 7.175206 2.509539 5.018533 0.000000 4.972060 11.115708 5.962440 8.328278 7.167163 9.553826 8.367140 7.490397 9.769936 6.061223 7.341962 8.816870 3.435191 3.928885 2.175499 3.443238 1.095575 2.181773 11.624508 10.460401 9.356048 6.826456 7.633860 9.233113 5.022071 2.512147 4.351019 0.000000 5.757403 10.863426 6.064120 8.497368 7.138381 9.603583 8.827569 7.116463 9.560846 6.534576 7.962760 8.394200 3.917682 3.445773 3.444202 2.181322 2.179997 1.095801 11.153534 10.619387 9.902109 6.225008 8.463133 8.607566 4.352828 4.352902 2.514294 2.515344 0.000000 10.169212 2.046504 7.502853 5.726804 6.127888 4.422982 6.940577 5.357146 3.331204 8.355905 8.165701 3.964044 10.460450 10.156781 11.343536 10.779236 11.911731 11.646665 1.099797 4.485095 7.034568 6.060915 9.105963 3.667994 9.615992 11.723256 10.750205 12.694873 12.252834 0.000000 9.231751 2.135495 6.499128 5.143308 5.202191 4.093824 6.490209 4.217113 2.789200 7.496828 7.551729 2.881869 9.301672 9.014744 10.051689 9.513739 10.510485 10.256661 1.107293 4.524328 6.819418 4.760308 8.567019 2.372824 8.617264 10.444076 9.521539 11.227819 10.805514 1.803295 0.000000 9.226237 2.135329 6.494027 5.140717 5.198231 4.092452 6.487463 4.213550 2.787557 7.493113 7.548405 2.879329 9.321248 8.833379 10.262782 9.361149 10.726689 10.306103 1.107330 4.524204 6.817752 4.757862 8.564590 2.372326 8.246959 10.777450 9.219548 11.562402 10.863710 1.803442 1.810700 0.000000 0.7172257 0.1615675 0.1365951 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= 214 214 214 214 214 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 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= 10440 NPrTT= 53087 LenC2= 8874 LenP2D= 28323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1144.15693333412 -1144.23066094495 -0.073727610828 -1144.37815196966 -0.147491024709 -1144.39579994346 -0.017647973802 -1144.42362121524 -0.027821271779 -1144.42530294002 -0.001681724783 -1144.42570178182 -0.000398841801 -1144.42572385430 -0.000022072472 -1144.42573244853 -0.000008594232 -1144.42596046219 -0.000228013665 -1144.42596042118 0.000000041015 -1144.42596069918 -0.000000278004 -1144.42596081044 -0.000000111258 -1144.42596083390 -0.000000023456 -1144.42596083514 -0.000000001246 -1144.42596083529 -0.000000000148 -1144.42596083530 -0.000000000006 -1144.42596083533 -0.000000000033 -1144.42596084 18 1.141026051585e+03 -5.473565492506e+03 1.793020372877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13833179e+00 -8.78942837e-01 5.39652774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 7 6 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 -0.017843138 0.029774775 -0.017863053 0.022390462 0.016971667 0.018908132 -0.030934696 0.009925030 -0.007761207 0.019562164 0.007461299 0.012218337 -0.001446052 -0.001908820 -0.000034805 0.015424280 0.002571998 0.007672515 -0.004819329 0.020504369 0.008481929 0.014752351 -0.028311068 -0.010764579 -0.003502565 0.010756195 0.004971347 -0.002785534 -0.039240080 -0.020325638 0.018342857 0.023745565 0.018208473 -0.034756549 -0.017050340 -0.024054230 0.002268737 -0.003925233 -0.000565909 0.002778524 0.003592083 0.013708856 -0.004141549 -0.000865869 -0.014421591 0.000760054 -0.001745632 0.009974217 -0.006692468 -0.006624531 -0.004131963 -0.006429214 -0.011677425 0.004445649 0.018067289 -0.010170531 0.001106082 0.002946869 0.002723647 0.002744121 0.004439356 0.002320376 0.003410219 -0.004900705 -0.000239487 -0.001944175 -0.005376874 0.003093722 0.000368931 0.005147427 -0.003051453 0.000240889 0.003545471 0.005400651 0.001040682 0.002715810 0.002836000 -0.004753797 0.000410431 -0.000549678 0.006508635 -0.002861939 -0.003906703 -0.004310839 -0.002987160 -0.005520762 0.002607450 0.003907439 0.003467255 0.003593765 -0.002729229 -0.003316237 -0.007781067 -0.005252522 -0.007040782 -0.001497376 0.039240080 0.011912200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.45155081728 -1144.45157370263 -0.000022885348 -1144.45157375198 -0.000000049350 -1144.45157381949 -0.000000067509 -1144.45157386706 -0.000000047567 -1144.45157386800 -0.000000000945 -1144.45157386815 -0.000000000153 -1144.45157386818 -0.000000000028 -1144.45157386814 0.000000000038 -1144.45157387 9 1.139623615320e+03 -5.410029480274e+03 1.762146930309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.090957 -18.798518 -13.998674 -9.972887 -9.967746 -9.956989 -9.944314 -9.935951 -9.927500 -9.926031 -9.922221 -9.918903 -9.912781 -9.909782 -9.909496 -9.908237 -9.907980 -9.907860 -9.907290 -7.692499 -5.715845 -5.710167 -5.702144 -0.974091 -0.874866 -0.784240 -0.777525 -0.739523 -0.720915 -0.690525 -0.684256 -0.676175 -0.648506 -0.629987 -0.586840 -0.558700 -0.551562 -0.546420 -0.525712 -0.485671 -0.483453 -0.468393 -0.450204 -0.434334 -0.418847 -0.414519 -0.403782 -0.399191 -0.394860 -0.380007 -0.377190 -0.375672 -0.373248 -0.365068 -0.350578 -0.340558 -0.332738 -0.326440 -0.312785 -0.304915 -0.287726 -0.286004 -0.281669 -0.278652 -0.237066 -0.228227 -0.226390 -0.208299 -0.206816 -0.182441 -0.084260 -0.046979 -0.042049 -0.036674 -0.022013 0.015867 0.034990 0.038022 0.042043 0.084913 0.096669 0.100859 0.108836 0.117348 0.124031 0.131138 0.132957 0.140655 0.147187 0.149375 0.152580 0.156054 0.163186 0.166031 0.178403 0.187610 0.204609 0.212334 0.216704 0.219137 0.225070 0.228681 0.251157 0.259140 0.270455 0.271285 0.273609 0.280937 0.283593 0.292762 0.298675 0.303545 0.317167 0.317723 0.320242 0.330423 0.338464 0.349220 0.352067 0.356545 0.359434 0.362358 0.366119 0.367388 0.375151 0.384018 0.387081 0.390571 0.397437 0.404280 0.406232 0.409052 0.414852 0.417750 0.423165 0.427320 0.433685 0.438322 0.447351 0.454747 0.464299 0.468124 0.483206 0.497314 0.514979 0.523333 0.530503 0.545185 0.581609 0.586332 0.593665 0.608765 0.609825 0.616537 0.626450 0.648217 0.662236 0.668098 0.681177 0.700550 0.717951 0.730895 0.745388 0.757671 0.769781 0.779877 0.798832 0.811587 0.851479 0.859553 0.889909 0.907508 0.919389 0.939193 0.943392 0.952351 0.957730 0.981794 0.993274 1.016891 1.025133 1.037602 1.039415 1.047557 1.063854 1.085011 1.104652 1.123729 1.138271 1.156147 1.171242 1.204563 1.247255 1.256645 1.308820 1.345996 1.397397 1.443995 1.476719 1.495025 1.785970 5.138268 5.166647 5.272495 7.509811 22.270063 22.298633 22.449335 22.506600 22.524995 22.529196 22.551585 22.559170 22.588468 22.635252 22.655328 22.668098 22.716950 22.735999 22.771046 22.773926 31.565780 41.553036 191.776299 121.095897 29.116504 22.045027 15.956811 15.955490 15.958326 15.953968 15.956140 15.953704 15.954528 15.954653 15.954628 15.954046 15.955242 15.953321 15.956236 15.955167 15.956254 15.956155 18.392131 17.451554 17.460833 17.471917 2.538570 1.833896 1.569086 1.579226 1.673652 1.833659 1.720970 1.652565 1.614789 1.752559 1.867914 1.594113 1.749315 1.427322 1.481550 1.621611 1.463362 1.520739 1.142868 1.344829 1.432743 1.158612 1.434947 1.374804 1.362637 1.291516 1.444048 1.115013 1.334465 1.139023 1.363695 1.596867 1.339114 1.227626 1.312649 1.490375 1.367258 1.765728 2.019754 1.489471 1.236455 1.505292 1.190697 1.285127 1.749598 1.672436 1.810728 1.536337 1.542499 1.597051 1.415892 1.508167 2.009554 2.379906 2.002551 1.843673 1.194807 1.418337 1.557938 1.292199 1.343232 1.878935 1.240189 1.182543 1.182506 1.560789 1.347160 1.253441 1.346889 1.193211 1.583631 1.511138 1.588729 1.328047 1.324558 1.401355 0.956511 1.111800 1.157499 1.310708 1.280860 1.359114 1.459272 1.618466 1.861300 1.358930 1.716063 1.345538 1.444983 1.730981 1.636043 1.512701 1.696984 1.594705 1.618892 1.949055 1.591731 1.703952 1.525451 1.534153 1.532034 1.952468 1.980851 1.580896 2.031117 1.754301 1.892966 1.662749 1.833388 1.825753 1.850442 2.012329 1.998249 2.035214 1.844720 2.116204 1.789268 1.686982 2.094284 2.317101 1.854700 2.292575 1.539270 2.651849 2.692263 2.196764 2.372441 2.147975 2.744644 2.303393 3.148286 2.722770 2.352535 2.811199 2.381185 2.590960 2.267718 2.284908 2.410776 2.414585 2.567503 2.389540 2.737935 2.285925 2.397324 2.495344 2.845253 2.680837 2.910450 2.879253 2.969507 2.707204 2.914459 2.940473 2.920957 2.845900 2.964085 2.999060 2.993258 2.508475 2.998212 2.797845 2.743587 2.729656 2.758632 2.948774 2.701426 2.619092 2.720827 2.670224 2.703636 2.722367 2.792084 2.853964 3.073896 3.264622 3.675270 5.371851 13.861453 13.853875 13.885861 29.810572 57.409875 57.407079 57.408348 57.390535 57.408051 57.409663 57.406686 57.400196 57.402855 57.392998 57.396076 57.399267 57.399512 57.392443 57.381460 57.380464 80.069062 105.841384 495.337058 1.139623615320D+03 PT2642.900S 2017-06-29T13:55:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O N C 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 0.287598 -0.232937 0.115084 0.480135 -0.091231 -0.548045 -0.312621 -0.357726 0.352092 -0.460662 -0.179364 -0.382769 -0.163355 -0.207641 -0.271573 -0.221183 -0.214524 -0.240182 -0.563518 0.257402 0.251314 0.263118 0.267540 0.260859 0.249468 0.257788 0.232697 0.233825 0.233455 0.253577 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0.35207 0.35654 0.35943 0.36236 0.36612 0.36739 0.37515 0.38402 0.38708 0.39057 0.39744 0.40428 0.40623 0.40905 0.41485 0.41775 0.42317 0.42732 0.43368 0.43832 0.44735 0.45475 0.46430 0.46812 0.48321 0.49731 0.51498 0.52333 0.53050 0.54518 0.58161 0.58633 0.59367 0.60876 0.60983 0.61654 0.62645 0.64822 0.66224 0.66810 0.68118 0.70055 0.71795 0.73089 0.74539 0.75767 0.76978 0.77988 0.79883 0.81159 0.85148 0.85955 0.88991 0.90751 0.91939 0.93919 0.94339 0.95235 0.95773 0.98179 0.99327 1.01689 1.02513 1.03760 1.03941 1.04756 1.06385 1.08501 1.10465 1.12373 1.13827 1.15615 1.17124 1.20456 1.24725 1.25665 1.30882 1.34600 1.39740 1.44400 1.47672 1.49502 1.78597 5.13827 5.16665 5.27249 7.50981 22.27006 22.29863 22.44934 22.50660 22.52499 22.52920 22.55158 22.55917 22.58847 22.63525 22.65533 22.66810 22.71695 22.73600 22.77105 22.77393 31.56578 41.55304 191.77630 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22733 0.97819 1.00693 1.07889 0.86069 1.78987 1.79512 1.81045 0.21186 0.21127 0.20916 0.59470 0.65887 0.85124 0.33664 0.50853 0.93313 1.13233 0.85937 0.94497 0.90180 1.03232 1.08531 1.31199 0.24997 0.26826 0.48011 1.15966 0.83035 0.87749 0.75393 1.00152 1.07962 0.86694 0.00640 0.08505 0.28773 1.17434 0.81390 0.75655 0.40708 0.92147 0.91398 0.77819 -0.23799 -0.19502 0.21545 1.17435 0.81387 0.76190 0.40272 0.85342 0.93569 0.79831 0.12770 0.01140 0.21915 1.17429 0.81403 0.74408 0.58236 0.92295 0.91998 0.79858 0.12853 0.19741 0.25193 1.17441 0.81402 0.75770 0.53030 0.93546 0.92833 0.74075 0.07079 0.10996 0.23708 1.17439 0.81399 0.75355 0.55978 0.93134 0.92938 0.74975 0.05388 0.13656 0.22817 1.17447 0.81399 0.77511 0.32785 0.76131 0.95880 0.80829 -0.02195 -0.12096 0.20238 1.17442 0.81406 0.75496 0.60434 0.85733 0.90458 0.79008 0.02499 0.17804 0.24800 1.17437 0.81411 0.75410 0.51446 0.91842 0.92825 0.77230 -0.07359 0.11915 0.23664 1.17433 0.81411 0.74835 0.54363 0.91731 0.92546 0.78812 0.01898 0.12788 0.27995 1.17445 0.81404 0.74873 0.58616 0.84420 0.82230 0.89811 0.14244 0.01675 0.07328 1.17442 0.81406 0.76054 0.50883 0.83858 0.88285 0.87938 0.18223 -0.02304 0.17909 1.17442 0.81408 0.75686 0.52913 0.82734 0.89956 0.87724 0.10330 0.11337 0.16872 1.17442 0.81416 0.75660 0.51745 0.82663 0.89456 0.88214 0.11743 0.10951 0.13571 1.17442 0.81417 0.75703 0.51059 0.83812 0.88159 0.88287 0.19787 0.01198 0.14101 1.17443 0.81418 0.75677 0.52598 0.83100 0.90497 0.86415 0.16246 0.15060 0.04700 1.17435 0.81432 0.74837 0.68748 0.93234 0.73803 0.96456 0.20976 0.08040 0.18713 0.51056 0.23221 0.51441 0.23845 0.51192 0.22664 0.51269 0.24273 0.51528 0.23877 0.51392 0.22730 0.51392 0.23390 0.51568 0.25660 0.51559 0.25576 0.51576 0.25576 0.51276 0.24013 0.51178 0.26580 0.51180 0.26622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O N C 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 0.196065 -0.266430 0.051310 0.452046 -0.098522 -0.534136 -0.298806 -0.330775 0.320699 -0.350809 -0.158197 -0.338121 -0.120473 -0.196945 -0.264024 -0.228607 -0.209657 -0.231540 -0.536738 0.257226 0.247138 0.261437 0.244587 0.245945 0.258783 0.252177 0.227715 0.228658 0.228481 0.247108 0.222420 0.221983 0.00000 9.21059144e-01 -8.52345659e-01 -1.93160461e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3411 -2.1664 -0.0491 3.1901 -103.1689 -100.8725 -118.4925 -2.4991 4.1321 -3.2533 4.3424 6.6388 -10.9812 -2.4991 4.1321 -3.2533 104.4248 -33.3154 -33.8357 49.3200 -108.1205 -40.0518 -0.4628 -19.4335 -7.4934 3.7637 -7566.6410 -1682.6462 -324.6879 -207.1755 198.3657 62.8344 13.0611 3.9119 28.8180 -1383.5892 -1397.0041 -375.7961 -2.1585 -13.9731 10.1067 0 -1144.4515739 6.595E-9 8.722E-6 3.2284723,4.9357784,-8.1642507,-1.857984,3.0721284,-2.4187312 C01 [X(C16H13N1O1S1)] 0.9210591 -0.8523457 -0.019316 @ -0.000001790 0.000005533 -0.000009094 -0.000002996 -0.000009583 -0.000026544 0.000019612 0.000002147 -0.000005856 -0.000010602 0.000001373 0.000005700 -0.000006519 0.000007669 0.000002964 0.000003660 -0.000004918 0.000010021 0.000008479 -0.000006913 0.000002581 0.000014036 -0.000010338 -0.000000938 0.000000794 0.000013672 0.000018234 0.000010938 0.000008377 0.000022708 -0.000011296 -0.000000703 0.000001983 -0.000009140 -0.000010789 -0.000007017 -0.000002522 -0.000019559 0.000010987 0.000008475 0.000003242 0.000010332 -0.000002695 0.000021834 -0.000006142 -0.000006567 -0.000001110 -0.000009569 0.000001195 0.000003497 0.000000365 0.000000577 0.000002733 -0.000014794 -0.000003746 -0.000004127 0.000013488 0.000001465 -0.000003338 0.000009099 0.000003202 -0.000001267 0.000016515 -0.000007134 0.000004466 -0.000005724 0.000003235 -0.000003966 0.000017505 0.000001587 0.000002635 -0.000007539 -0.000007355 -0.000009061 -0.000006286 0.000001630 0.000004278 0.000001701 -0.000002622 -0.000003832 -0.000011502 -0.000000408 0.000007589 -0.000006618 -0.000002681 0.000004623 -0.000013394 -0.000002008 -0.000002945 0.000000857 0.000003942 0.000003496 -0.000006894 -0.000002746 -0.000004716 -0.000007132 254.2422999999999 AuxInfo=1/0/N:19,18,16,17,14,15,7,12,8,11,6,4,9,13,5,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32SON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s2s6;s1s3;s7s10;s8s9;s1;s13;s13;s14;s15;s16s17;s2;s6;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000096158 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,7,12,8,11,6,4,9,13,5,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32SON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s2s6;s1s3;s7s10;s8s9;s1;s13;s13;s14;s15;s16s17;s2;s6;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26261.inp" -scrdir="/scratch/" chk=000096158-Freq.chk nprocshared=4 mem=3GB #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 000096158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 14 12 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 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000080 0.000022 0.046278 0.013661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.956589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.8073501783 224 520 224 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:19,18,16,17,14,15,7,12,8,11,6,4,9,13,5,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32SON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s2s6;s1s3;s7s10;s8s9;s1;s13;s13;s14;s15;s16s17;s2;s6;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.219279 0.000000 2.779854 5.639936 0.000000 4.641523 3.696109 2.487551 0.000000 4.068367 4.249317 1.390649 1.450116 0.000000 6.063255 2.376814 3.769507 1.422452 2.484280 0.000000 4.086956 4.894852 2.848487 1.439827 2.464679 2.518191 0.000000 5.203758 3.760527 2.426990 2.475619 1.426250 2.842150 3.769047 0.000000 6.846739 1.403513 4.237876 2.449520 2.847582 1.403191 3.788549 2.452207 0.000000 1.848526 6.384901 1.330171 2.795634 2.336281 4.216173 2.431975 3.634365 5.025859 0.000000 2.780976 6.124824 2.446990 2.451009 2.795547 3.771555 1.390316 4.221795 4.899513 1.440630 0.000000 6.482149 2.502937 3.712747 2.843932 2.457713 2.461312 4.282300 1.398720 1.433073 4.793460 5.083411 0.000000 1.842659 8.666283 3.056341 5.457836 4.433311 6.805188 5.339677 5.151168 7.263249 2.910540 4.241607 6.542599 0.000000 2.845865 8.480613 3.162388 5.596648 4.402864 6.839066 5.734179 4.841899 7.101175 3.431982 4.822907 6.219906 1.413469 0.000000 2.798019 9.595712 4.120183 6.472037 5.439819 7.792583 6.346687 6.059738 8.207372 3.986161 5.238179 7.434938 1.413326 2.456745 0.000000 4.153288 9.260617 4.277394 6.708852 5.391348 7.855683 7.006923 5.524943 7.920864 4.746685 6.167963 6.858420 2.439877 1.412898 2.828139 0.000000 4.123652 10.299004 5.033423 7.461372 6.273694 8.705424 7.522207 6.625596 8.933404 5.166841 6.502830 7.984250 2.443883 2.833320 1.414784 2.448033 0.000000 4.661944 10.144623 5.099651 7.566049 6.253465 8.734316 7.810857 6.387849 8.803422 5.480230 6.899918 7.722033 2.821882 2.453993 2.451087 1.415376 1.413616 0.000000 9.212027 1.465240 6.502805 4.907773 5.147741 3.719744 6.213180 4.290118 2.459330 7.425698 7.358463 2.891879 9.419639 9.091200 10.296092 9.688715 10.834935 10.551042 0.000000 6.714485 2.561399 4.674962 2.195370 3.484741 1.095116 2.785416 3.937027 2.157919 4.903004 4.165098 3.447245 7.648100 7.764232 8.634924 8.845006 9.625151 9.720708 4.023644 0.000000 4.942953 5.034255 3.944370 2.198529 3.465582 2.771060 1.095906 4.665593 4.165306 3.437002 2.162352 4.947056 6.338055 6.780854 7.315726 8.077573 8.537141 8.875057 6.450717 2.588570 0.000000 5.235231 4.672350 2.622541 3.457631 2.165148 3.936116 4.627892 1.094163 3.454633 3.947679 4.830847 2.177697 4.795906 4.311432 5.614808 4.759992 5.973505 5.590161 4.964532 5.031085 5.601163 0.000000 2.861619 7.059461 3.416068 3.456166 3.888492 4.683658 2.172706 5.314617 5.897327 2.202926 1.094261 6.162945 4.590706 5.338007 5.496272 6.718256 6.848761 7.375090 8.347075 4.906065 2.516728 5.895254 0.000000 7.361938 2.780295 4.583906 3.937919 3.444091 3.452446 5.376128 2.158296 2.201113 5.754566 6.146318 1.093988 7.219082 6.769515 8.045245 7.219631 8.435045 8.052714 2.573966 4.348683 6.028033 2.504709 7.232159 0.000000 2.985216 7.936436 2.888354 5.114944 3.991599 6.309583 5.287318 4.452114 6.583165 3.204216 4.488220 5.769201 2.176664 1.093217 3.444626 2.183046 3.926517 3.447620 8.573272 7.212134 6.309159 4.034432 5.060073 6.350846 0.000000 2.903179 9.924975 4.542539 6.691064 5.823930 8.024108 6.401360 6.574576 8.554428 4.183730 5.243054 7.907468 2.176797 3.445440 1.094831 3.922873 2.185024 3.446080 10.708481 8.784073 7.284723 6.252198 5.348126 8.582094 4.343707 0.000000 5.017787 9.355871 4.803350 7.103588 5.754749 8.144113 7.533675 5.690202 8.073548 5.419298 6.812255 6.934587 3.431535 2.172856 3.923821 1.095688 3.442062 2.181855 9.663818 9.158643 8.603844 4.845993 7.427833 7.175205 2.509539 5.018532 0.000000 4.972061 11.115708 5.962441 8.328278 7.167164 9.553826 8.367140 7.490397 9.769936 6.061224 7.341963 8.816870 3.435191 3.928885 2.175500 3.443237 1.095575 2.181773 11.624508 10.460402 9.356049 6.826456 7.633861 9.233113 5.022071 2.512148 4.351019 0.000000 5.757404 10.863426 6.064120 8.497368 7.138381 9.603582 8.827568 7.116463 9.560846 6.534575 7.962761 8.394200 3.917681 3.445773 3.444202 2.181322 2.179997 1.095801 11.153534 10.619387 9.902109 6.225008 8.463133 8.607565 4.352828 4.352902 2.514294 2.515344 0.000000 10.169212 2.046504 7.502853 5.726804 6.127888 4.422982 6.940577 5.357146 3.331204 8.355905 8.165702 3.964044 10.460451 10.156781 11.343536 10.779237 11.911732 11.646665 1.099798 4.485094 7.034568 6.060916 9.105963 3.667994 9.615993 11.723256 10.750206 12.694874 12.252835 0.000000 9.231752 2.135495 6.499129 5.143309 5.202192 4.093825 6.490210 4.217113 2.789201 7.496828 7.551730 2.881869 9.301673 9.014744 10.051689 9.513740 10.510485 10.256661 1.107293 4.524329 6.819418 4.760308 8.567020 2.372824 8.617264 10.444076 9.521539 11.227820 10.805514 1.803295 0.000000 9.226237 2.135330 6.494028 5.140718 5.198232 4.092453 6.487463 4.213551 2.787558 7.493114 7.548406 2.879330 9.321248 8.833380 10.262783 9.361150 10.726690 10.306103 1.107330 4.524205 6.817753 4.757863 8.564591 2.372327 8.246960 10.777450 9.219548 11.562403 10.863710 1.803443 1.810700 0.000000 C16H13NOS 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 0 254.2422999999999 AuxInfo=1/0/N:19,18,16,17,14,15,7,12,8,11,6,4,9,13,5,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32SON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s2s6;s1s3;s7s10;s8s9;s1;s13;s13;s14;s15;s16s17;s2;s6;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7172256 0.1615675 0.1365951 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= 10440 NPrTT= 53087 LenC2= 8874 LenP2D= 28323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.78D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1144.18579248522 -1144.21730436778 -0.031511882560 -1144.37429571512 -0.156991347344 -1143.78070620368 0.593589511439 -1144.38468772720 -0.603981523520 -1144.44997816549 -0.065290438288 -1144.45120559721 -0.001227431717 -1144.45135141796 -0.000145820754 -1144.45137230643 -0.000020888469 -1144.45159809822 -0.000225791787 -1144.45159797155 0.000000126670 -1144.45159849363 -0.000000522081 -1144.45159867215 -0.000000178516 -1144.45159870142 -0.000000029271 -1144.45159870205 -0.000000000637 -1144.45159870217 -0.000000000111 -1144.45159870218 -0.000000000013 -1144.45159870 17 1.139623511924e+03 -5.410029265316e+03 1.762146804512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 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= 1.09D-14 1.01D-09 XBig12= 7.73D+02 1.31D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 1.98D+02 2.49D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.39D+00 1.09D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 9.01D-04 2.19D-03. 78 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 1.71D-07 3.60D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 2.10D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 3.40D-15 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.359 7.368 219.594 13.117 5.450 108.397 565.123 41.217 490.583 34.115 16.555 196.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.300S 2017-06-29T14:04:00.000+02:00 -88.09096 -18.79852 -13.99868 -9.97289 -9.96775 -9.95699 -9.94432 -9.93595 -9.92750 -9.92603 -9.92222 -9.91890 -9.91278 -9.90978 -9.90950 -9.90824 -9.90798 -9.90786 -9.90729 -7.69250 -5.71585 -5.71017 -5.70215 -0.97409 -0.87487 -0.78424 -0.77753 -0.73952 -0.72092 -0.69053 -0.68426 -0.67617 -0.64851 -0.62999 -0.58684 -0.55870 -0.55156 -0.54642 -0.52571 -0.48567 -0.48345 -0.46840 -0.45021 -0.43434 -0.41885 -0.41452 -0.40378 -0.39919 -0.39486 -0.38001 -0.37719 -0.37567 -0.37325 -0.36507 -0.35058 -0.34056 -0.33274 -0.32644 -0.31278 -0.30492 -0.28773 -0.28600 -0.28167 -0.27865 -0.23707 -0.22823 -0.22639 -0.20830 -0.20682 -0.18244 -0.08426 -0.04698 -0.04205 -0.03667 -0.02201 0.01586 0.03499 0.03802 0.04204 0.08491 0.09667 0.10086 0.10883 0.11734 0.12403 0.13114 0.13295 0.14066 0.14719 0.14938 0.15258 0.15605 0.16319 0.16603 0.17840 0.18761 0.20461 0.21233 0.21671 0.21912 0.22507 0.22868 0.25116 0.25915 0.27046 0.27128 0.27361 0.28094 0.28360 0.29276 0.29868 0.30356 0.31717 0.31772 0.32023 0.33041 0.33845 0.34922 0.35207 0.35655 0.35944 0.36235 0.36611 0.36739 0.37515 0.38401 0.38708 0.39057 0.39743 0.40427 0.40623 0.40905 0.41484 0.41775 0.42316 0.42731 0.43369 0.43832 0.44735 0.45475 0.46430 0.46812 0.48320 0.49731 0.51499 0.52333 0.53050 0.54518 0.58160 0.58633 0.59366 0.60877 0.60981 0.61653 0.62645 0.64821 0.66223 0.66808 0.68117 0.70055 0.71794 0.73090 0.74539 0.75766 0.76978 0.77987 0.79884 0.81159 0.85147 0.85955 0.88991 0.90751 0.91940 0.93919 0.94340 0.95235 0.95774 0.98179 0.99327 1.01690 1.02511 1.03761 1.03942 1.04756 1.06386 1.08502 1.10466 1.12374 1.13827 1.15615 1.17124 1.20456 1.24725 1.25665 1.30882 1.34600 1.39739 1.44399 1.47671 1.49501 1.78597 5.13825 5.16664 5.27249 7.50980 22.27006 22.29863 22.44934 22.50660 22.52499 22.52920 22.55158 22.55917 22.58847 22.63525 22.65533 22.66810 22.71695 22.73600 22.77104 22.77393 31.56578 41.55304 191.77629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O N C 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 0.196027 -0.266418 0.051298 0.452012 -0.098517 -0.534107 -0.298805 -0.330753 0.320661 -0.350795 -0.158175 -0.338099 -0.120473 -0.196946 -0.264016 -0.228614 -0.209629 -0.231559 -0.536760 0.257216 0.247140 0.261430 0.244590 0.245953 0.258778 0.252172 0.227717 0.228645 0.228500 0.247110 0.222425 0.221993 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 19 S O N C C C C C C C C C C C C C C C C 0.196027 -0.266418 0.051298 0.452012 -0.098517 -0.276891 -0.051666 -0.069322 0.320661 -0.350795 0.086415 -0.092146 -0.120473 0.061832 -0.011844 -0.000897 0.019016 -0.003059 0.154768 0.00000 -9.30486073e-01 -8.39400425e-01 6.90950259e-02 3.21358642e+02 7.36806655e+00 2.19593872e+02 1.31172327e+01 5.44950872e+00 1.08396947e+02 -6.5329 -2.8951 -0.0013 -0.0009 -0.0007 12.8405 19.2415 26.8622 46.3429 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 19.2255 26.7443 46.3315 56.1207 92.4792 137.8982 174.4016 184.7410 193.4894 242.6547 245.3432 251.8868 328.8818 354.6194 364.5916 403.2290 409.5570 430.8909 446.8206 478.0371 505.0963 519.8505 550.2605 565.9036 610.7339 632.0275 672.9832 679.0759 691.4363 711.5228 749.2142 771.7641 778.9999 812.1099 828.5498 842.5328 885.3901 888.7629 916.5676 927.0905 961.6639 970.8407 973.8567 985.4190 992.4633 1000.2640 1015.3982 1068.2357 1074.5215 1085.9498 1110.8820 1129.7142 1137.8705 1160.1947 1171.2164 1173.2630 1183.7300 1246.9121 1260.1848 1286.1388 1303.9231 1358.6247 1376.7843 1395.0778 1408.6176 1426.8462 1435.5135 1456.1056 1461.0762 1468.5269 1474.4368 1499.0609 1543.2640 1584.6351 1588.7585 1591.7974 1633.1247 2961.4788 3050.4827 3125.8471 3126.8087 3134.1058 3138.3855 3149.7721 3151.7266 3151.9085 3161.2518 3164.1933 3172.6495 3176.4055 4.0967 5.0835 4.9150 4.5113 4.4710 5.1892 3.6166 3.6909 4.8388 3.9201 1.5608 3.6171 7.3991 5.0274 5.3325 2.8272 3.7925 7.1534 5.3581 3.2492 4.5114 6.8990 4.9969 3.2583 6.4668 7.7209 3.9305 6.3496 2.2023 6.5318 1.5851 5.2772 2.5500 1.3718 1.8481 1.2487 6.5389 1.6875 1.3799 4.3561 1.3432 1.3905 1.3547 5.8514 1.3417 4.0900 3.4103 2.5448 1.6023 2.7384 1.2570 1.9967 1.4358 1.2154 1.0524 1.6060 1.1147 1.9404 2.5767 2.5140 1.3141 3.3808 10.0790 2.9040 6.6713 2.1071 1.3044 2.4593 2.1755 1.0505 1.0933 4.0182 7.0044 6.4450 6.3437 6.3083 7.0226 1.0329 1.1041 1.0994 1.0848 1.0884 1.0891 1.0919 1.0876 1.0937 1.0981 1.0983 1.0969 1.0982 0.0009 0.0021 0.0062 0.0084 0.0225 0.0581 0.0648 0.0742 0.1067 0.1360 0.0554 0.1352 0.4715 0.3725 0.4176 0.2708 0.3748 0.7825 0.6303 0.4375 0.6781 1.0985 0.8914 0.6148 1.4212 1.8172 1.0488 1.7252 0.6204 1.9483 0.5242 1.8519 0.9117 0.5331 0.7475 0.5223 3.0201 0.7853 0.6830 2.2059 0.7319 0.7722 0.7570 3.3477 0.7786 2.4110 2.0717 1.7109 1.0900 1.9027 0.9140 1.5014 1.0953 0.9639 0.8506 1.3025 0.9202 1.7775 2.4110 2.4502 1.3164 3.6768 11.2564 3.3300 7.7992 2.5275 1.5838 3.0721 2.7362 1.3348 1.4003 5.3201 9.8288 9.5352 9.4343 9.4176 11.0354 5.3371 6.0533 6.3291 6.2491 6.2988 6.3199 6.3825 6.3654 6.4015 6.4658 6.4786 6.5051 6.5285 0.3195 0.4744 0.4802 1.3740 7.0781 1.5521 2.8138 2.9900 1.5030 5.8071 2.2983 0.7101 0.4150 0.2173 2.0208 0.3317 0.9326 0.2899 6.9581 9.1062 11.6847 3.2858 37.4650 0.4563 0.2963 4.7240 4.5110 10.5421 47.8861 1.4918 58.4543 6.9218 0.0752 19.5074 44.5858 1.2872 35.2215 47.0672 2.6015 3.5693 0.5332 0.6945 2.4519 7.5860 0.3465 60.8028 28.9248 86.9177 6.5571 66.6595 0.1714 22.4304 25.1707 21.5262 0.0239 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