Gaussian 09 GINC-KIMIK2029 CBGUSER 000216517 EM64L-G09RevD.01 22-Nov-2017 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 314.6646609999999 0 1 AuxInfo=1/0/N:18,15,14,17,10,16,12,11,13,1,9,8,7,6,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,16.4,17.1/rA:28ClSS1P4OOO1NN2CC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s2s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s12;s4;s1s14;s9s16;s6;s10;s10;s15;s15;s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6242.inp" -scrdir="/scratch/" chk=000216517.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 000216517 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 35 32 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 14 14 15 15 15 16 17 18 18 18 16 4 10 4 6 15 12 13 18 13 10 11 13 11 17 19 20 12 14 16 24 21 22 23 17 25 26 27 28 1.7101 2.1136 1.8544 1.9271 1.6598 1.8537 1.3932 1.4355 1.4498 1.1932 1.4541 1.4216 1.4287 1.3468 1.3665 1.1202 1.1182 1.4402 1.3797 1.4089 1.0906 1.1031 1.1011 1.1007 1.4072 1.0995 1.1 1.0974 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 6 12 4 10 10 11 11 2 2 2 8 8 19 8 8 9 5 5 11 5 5 7 12 12 16 4 4 4 21 21 22 1 1 14 9 9 16 6 6 6 26 26 27 2 4 4 4 4 4 4 5 6 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 3 6 15 6 15 15 13 18 11 13 13 17 8 19 20 19 20 20 9 12 12 11 14 14 7 8 8 16 24 24 21 22 23 22 23 23 14 17 17 16 25 25 26 27 28 27 28 28 104.942 115.2056 102.6414 101.5328 116.7428 117.9569 100.2015 107.3383 116.6488 124.8835 124.6534 108.5904 114.9893 106.1933 113.2139 107.437 110.6125 110.6034 108.7274 129.6722 106.1437 124.16 110.0358 129.0856 120.8786 120.7006 107.7671 131.463 114.6333 122.9518 122.4149 110.6788 111.7085 111.8622 107.0977 107.1657 108.0948 118.8615 119.0057 122.1328 123.2059 115.575 121.2191 111.5141 111.7654 101.3848 111.6255 109.8706 110.2265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 2 3 15 2 2 2 3 3 3 6 6 6 13 13 12 12 4 4 4 11 11 11 13 13 13 10 10 13 13 10 10 11 11 17 17 11 11 8 8 9 9 5 5 11 11 12 12 24 24 1 1 14 14 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 4 4 4 10 10 10 6 6 6 15 15 15 15 15 15 15 15 15 12 12 13 13 18 18 18 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 17 17 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 3 6 15 8 19 20 18 18 18 21 22 23 21 22 23 21 22 23 11 14 7 8 26 27 28 2 19 20 2 19 20 9 12 9 12 5 7 5 7 8 12 16 25 5 14 5 14 16 24 16 24 1 17 1 17 9 25 9 25 -14.8423 113.1288 -143.5143 -125.8751 -4.3124 115.7462 -96.7769 30.2176 158.8315 179.2132 -61.5444 59.784 52.3172 171.5596 -67.112 -75.4991 43.7433 165.0717 -0.6381 179.285 179.9273 2.624 64.575 -61.1529 -178.5491 -89.3928 147.3945 26.8727 73.2284 -49.9843 -170.5061 -13.574 168.1817 -178.5497 3.206 -168.6718 14.4229 -3.6533 179.4414 -177.9942 -0.0325 -0.0459 179.9948 -1.5895 178.48 -179.9564 0.1131 179.9808 0.0207 -0.1034 179.9365 -179.9473 0.0297 0.0131 179.99 -179.9744 -0.0173 0.0486 -179.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 50490 LenC2= 8562 LenP2D= 25880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.24D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00613 0.00887 0.01090 0.01327 0.01570 0.01714 0.01862 0.01960 0.01995 0.02035 0.02040 0.02092 0.02182 0.02314 0.02369 0.04752 0.05977 0.06013 0.06662 0.07487 0.07542 0.09956 0.10373 0.10755 0.11611 0.12651 0.14103 0.14324 0.15845 0.15978 0.16000 0.16014 0.16037 0.16091 0.16345 0.16544 0.19451 0.21331 0.21627 0.22348 0.23244 0.23335 0.23535 0.24897 0.24974 0.24993 0.25013 0.25192 0.26069 0.28348 0.30732 0.31676 0.31888 0.33378 0.33570 0.33601 0.33663 0.33750 0.33811 0.34012 0.34759 0.35272 0.36629 0.37682 0.38198 0.38997 0.40451 0.41297 0.41989 0.42843 0.43644 0.45366 0.47554 0.50962 0.54272 0.55058 1.07463 RFO step: Lambda=-1.48651761D-07. 1 2 3 0.00122230 0.00000171 0.00000000 0.00000080 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.42877 4.44673 3.58718 3.93121 3.28356 3.50647 2.65481 2.77788 2.80519 2.33179 2.75125 2.66663 2.65620 2.53562 2.59420 2.09647 2.07690 2.67950 2.63563 2.68355 2.06321 2.07996 2.08113 2.07774 2.67172 2.06549 2.08194 2.08745 2.07859 1.72939 1.97512 1.87034 1.75696 2.04400 2.07012 1.70790 1.86032 2.08097 2.18515 2.17346 1.92152 2.00955 1.96994 1.86431 1.87189 1.94036 1.88170 1.93512 2.22662 1.86459 2.19191 1.91830 2.26516 2.09973 2.14684 1.85974 2.27655 1.99754 2.14731 2.13833 1.89480 1.89792 1.89949 1.91956 1.92811 1.92335 2.07502 2.07549 2.13267 2.13497 2.03828 2.10993 1.93716 1.92370 1.81610 1.91513 1.93829 1.93180 -0.23231 2.04734 -2.45990 -2.09034 0.04736 2.12295 -1.57935 0.66106 2.89257 -3.06379 -0.97558 1.11996 1.05577 -3.13921 -1.04367 -1.15764 0.93057 3.02610 -0.00339 3.13947 -3.11572 0.01627 1.08511 -1.04032 -3.11204 -1.72895 2.45971 0.33522 1.32035 -0.77417 -2.89865 -0.07116 3.08220 -3.13182 0.02154 -3.08481 0.04621 -0.02349 3.10753 -3.12988 -0.00213 0.00256 -3.13863 -0.01078 3.12969 -3.14090 -0.00043 -3.14052 -0.00010 0.00245 -3.14032 3.13983 -0.00202 -0.00059 3.14074 3.14081 -0.00120 -0.00052 3.14065 0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00002 -0.00015 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00002 -0.00004 0.00005 0.00004 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00034 -0.00016 -0.00004 -0.00013 -0.00001 -0.00002 0.00010 0.00003 0.00005 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00018 -0.00012 0.00017 -0.00011 -0.00003 0.00010 0.00001 -0.00003 0.00014 0.00000 -0.00003 0.00002 0.00001 0.00004 -0.00001 0.00016 0.00000 -0.00011 -0.00006 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00007 -0.00001 -0.00003 -0.00002 0.00012 0.00001 0.00050 0.00051 0.00053 -0.00042 -0.00040 -0.00040 0.00050 0.00046 0.00058 0.00087 0.00090 0.00085 0.00106 0.00109 0.00104 0.00103 0.00106 0.00101 0.00030 0.00003 -0.00035 0.00003 -0.00041 -0.00033 -0.00032 -0.00067 -0.00068 -0.00053 -0.00086 -0.00086 -0.00071 0.00000 0.00037 0.00017 0.00054 -0.00020 0.00022 -0.00036 0.00007 0.00045 0.00002 -0.00010 -0.00001 -0.00051 -0.00028 -0.00015 0.00008 0.00019 0.00017 -0.00009 -0.00012 -0.00003 0.00002 -0.00001 0.00004 0.00014 0.00004 0.00009 -0.00001 0.00006 -0.00025 -0.00011 -0.00007 0.00002 0.00004 0.00004 -0.00012 -0.00012 -0.00010 0.00011 0.00000 0.00003 0.00001 -0.00003 -0.00007 0.00002 0.00000 0.00005 -0.00008 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00010 0.00011 -0.00048 0.00017 0.00031 -0.00013 -0.00005 0.00006 -0.00012 -0.00009 0.00008 -0.00002 0.00001 -0.00004 0.00012 -0.00015 0.00001 -0.00002 0.00007 0.00000 0.00002 -0.00003 -0.00006 0.00001 0.00005 -0.00011 0.00000 0.00011 -0.00011 0.00004 0.00007 -0.00005 -0.00005 0.00004 0.00004 -0.00003 0.00004 -0.00004 -0.00009 0.00013 -0.00005 -0.00001 0.00006 0.00028 -0.00003 0.00014 0.00000 -0.00027 -0.00011 0.00076 0.00086 0.00074 -0.00017 -0.00010 -0.00003 0.00112 0.00109 0.00106 0.00033 0.00033 0.00037 0.00013 0.00013 0.00017 -0.00015 -0.00015 -0.00011 0.00042 0.00026 0.00025 -0.00011 -0.00261 -0.00278 -0.00271 0.00037 0.00023 0.00016 -0.00016 -0.00030 -0.00038 -0.00052 0.00003 -0.00006 0.00049 0.00023 -0.00017 -0.00024 -0.00064 0.00058 -0.00007 -0.00005 0.00007 -0.00056 -0.00042 -0.00003 0.00011 0.00014 -0.00002 -0.00003 -0.00019 -0.00013 -0.00008 0.00003 0.00008 0.00018 0.00005 0.00013 0.00000 0.00006 0.00009 -0.00027 -0.00011 -0.00011 0.00003 0.00002 -0.00002 -0.00010 -0.00005 0.00015 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00008 -0.00001 -0.00031 0.00006 0.00028 -0.00003 -0.00004 0.00003 0.00002 -0.00009 0.00005 0.00000 0.00002 0.00000 0.00011 0.00001 0.00001 -0.00014 0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00009 -0.00002 0.00010 -0.00006 0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00005 0.00008 -0.00004 0.00001 0.00003 0.00020 -0.00005 0.00012 -0.00002 -0.00015 -0.00010 0.00126 0.00137 0.00126 -0.00059 -0.00051 -0.00043 0.00162 0.00155 0.00164 0.00120 0.00123 0.00123 0.00119 0.00122 0.00122 0.00088 0.00091 0.00091 0.00071 0.00029 -0.00010 -0.00007 -0.00302 -0.00310 -0.00303 -0.00030 -0.00045 -0.00037 -0.00102 -0.00117 -0.00109 -0.00051 0.00040 0.00011 0.00103 0.00003 0.00005 -0.00059 -0.00057 0.00103 -0.00005 -0.00015 0.00006 -0.00108 -0.00070 -0.00018 0.00019 0.00033 0.00015 -0.00012 -0.00031 -0.00016 -0.00006 0.00002 0.00012 0.00031 0.00009 0.00021 -0.00001 3.42883 4.44682 3.58691 3.93110 3.28345 3.50650 2.65483 2.77786 2.80510 2.33174 2.75140 2.66663 2.65618 2.53563 2.59418 2.09644 2.07692 2.67948 2.63567 2.68350 2.06319 2.07996 2.08114 2.07773 2.67170 2.06547 2.08195 2.08742 2.07861 1.72932 1.97510 1.87003 1.75702 2.04428 2.07009 1.70785 1.86035 2.08099 2.18506 2.17351 1.92152 2.00957 1.96994 1.86442 1.87190 1.94037 1.88156 1.93513 2.22663 1.86461 2.19188 1.91825 2.26517 2.09976 2.14675 1.85973 2.27666 1.99748 2.14734 2.13837 1.89476 1.89791 1.89948 1.91961 1.92811 1.92336 2.07499 2.07544 2.13275 2.13493 2.03829 2.10996 1.93736 1.92365 1.81622 1.91511 1.93814 1.93170 -0.23105 2.04871 -2.45863 -2.09093 0.04685 2.12251 -1.57772 0.66261 2.89421 -3.06259 -0.97435 1.12119 1.05696 -3.13799 -1.04246 -1.15676 0.93148 3.02701 -0.00267 3.13976 -3.11582 0.01620 1.08209 -1.04342 -3.11506 -1.72925 2.45926 0.33485 1.31934 -0.77534 -2.89974 -0.07167 3.08260 -3.13171 0.02256 -3.08478 0.04627 -0.02408 3.10696 -3.12885 -0.00218 0.00240 -3.13857 -0.01185 3.12899 -3.14109 -0.00024 -3.14018 0.00005 0.00233 -3.14063 3.13967 -0.00208 -0.00057 3.14086 3.14112 -0.00111 -0.00031 3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000022 0.004907 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.460311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 14 14 15 15 15 16 17 18 18 18 16 4 10 4 6 15 12 13 18 13 10 11 13 11 17 19 20 12 14 16 24 21 22 23 17 25 26 27 28 1.8144 2.3531 1.8983 2.0803 1.7376 1.8555 1.4049 1.47 1.4844 1.2339 1.4559 1.4111 1.4056 1.3418 1.3728 1.1094 1.099 1.4179 1.3947 1.4201 1.0918 1.1007 1.1013 1.0995 1.4138 1.093 1.1017 1.1046 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 2 2 2 3 3 6 12 4 10 10 11 11 2 2 2 8 8 19 8 8 9 5 5 11 5 5 7 12 12 16 4 4 4 21 21 22 1 1 14 9 9 16 6 6 6 26 26 27 2 4 4 4 4 4 4 5 6 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 3 6 15 6 15 15 13 18 11 13 13 17 8 19 20 19 20 20 9 12 12 11 14 14 7 8 8 16 24 24 21 22 23 22 23 23 14 17 17 16 25 25 26 27 28 27 28 28 99.087 113.166 107.1624 100.6664 117.1126 118.6092 97.8552 106.5886 119.2308 125.1998 124.5302 110.0951 115.1388 112.8692 106.8169 107.2516 111.1746 107.8134 110.8741 127.5761 106.8332 125.587 109.9104 129.7841 120.3054 123.0048 106.5554 130.437 114.4507 123.0321 122.5171 108.5638 108.7429 108.8326 109.9827 110.4724 110.2001 118.8899 118.9171 122.1931 122.3248 116.7851 120.8901 110.9912 110.22 104.0551 109.7288 111.0557 110.684 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 4 4 4 2 3 15 2 2 2 3 3 3 6 6 6 13 13 12 12 4 4 4 11 11 11 13 13 13 10 10 13 13 10 10 11 11 17 17 11 11 8 8 9 9 5 5 11 11 12 12 24 24 1 1 14 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 4 4 4 10 10 10 6 6 6 15 15 15 15 15 15 15 15 15 12 12 13 13 18 18 18 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 17 17 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 3 6 15 8 19 20 18 18 18 21 22 23 21 22 23 21 22 23 11 14 7 8 26 27 28 2 19 20 2 19 20 9 12 9 12 5 7 5 7 8 12 16 25 5 14 5 14 16 24 16 24 1 17 1 17 9 25 9 -13.3104 117.3037 -140.9416 -119.7677 2.7133 121.6359 -90.49 37.8759 165.7321 -175.5422 -55.8965 64.1689 60.491 -179.8634 -59.798 -66.3281 53.3175 173.3829 -0.194 179.8783 -178.5179 0.9325 62.1723 -59.6057 -178.3066 -99.0616 140.9308 19.2069 75.6508 -44.3568 -166.0807 -4.0771 176.597 -179.4402 1.2339 -176.7465 2.6479 -1.3458 178.0486 -179.3289 -0.1223 0.1464 -179.8305 -0.6174 179.3182 -179.9605 -0.0249 -179.9383 -0.0058 0.1404 -179.927 179.8991 -0.1158 -0.0338 179.9513 179.9552 -0.0689 -0.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.6646609999999 AuxInfo=1/0/N:18,15,14,17,10,16,12,11,13,1,9,8,7,6,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,16.4,17.1/rA:28ClSS1P4OOO1NN2CC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s2s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s12;s4;s1s14;s9s16;s6;s10;s10;s15;s15;s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.507119 0.000000 10.317583 3.413227 0.000000 9.533656 2.113581 1.927099 0.000000 5.186642 4.385436 6.321990 5.723645 0.000000 9.828282 2.959364 3.057370 1.659842 5.583545 0.000000 7.338413 3.650031 4.468579 4.158791 2.287692 3.899546 0.000000 5.810503 2.656534 4.596561 4.162898 2.313800 4.664477 2.392193 0.000000 3.984097 3.999490 6.556447 5.975296 3.608571 6.690389 4.781647 2.505905 0.000000 6.906081 1.854433 3.443166 3.150771 3.709641 4.104275 3.071509 1.454059 3.127994 0.000000 4.414837 3.498511 5.922633 5.336906 2.321680 5.820860 3.487753 1.421633 1.346809 2.549463 0.000000 3.932631 4.443203 6.816689 6.154714 1.393248 6.286240 3.406117 2.287738 2.462987 3.689000 1.440189 0.000000 6.200842 3.330659 4.893779 4.430279 1.435525 4.437292 1.193216 1.428720 3.633976 2.553045 2.314589 2.279025 0.000000 2.689892 5.606895 8.164684 7.432791 2.503724 7.537590 4.713651 3.601336 2.905361 4.939453 2.453019 1.379705 3.633248 0.000000 10.467635 3.077351 3.240273 1.853709 7.217878 2.698371 5.895309 5.617428 6.962381 4.529631 6.572704 7.473828 6.043559 8.635362 0.000000 1.710091 5.893418 8.617338 7.882870 3.698104 8.218582 5.727431 4.100852 2.440021 5.215775 2.706466 2.347161 4.561973 1.408935 8.911315 0.000000 2.690396 5.205974 7.906158 7.240723 4.102185 7.837262 5.735844 3.668624 1.366527 4.470743 2.288292 2.733174 4.544796 2.464601 8.156878 1.407168 0.000000 9.971428 3.775022 3.298776 2.648726 5.223174 1.449819 3.217062 4.681825 7.002715 4.384336 5.938194 6.187107 4.086895 7.477635 4.046971 8.347533 8.125950 0.000000 7.793489 2.516195 2.708144 3.017983 4.154302 4.004627 2.964189 2.125052 4.075778 1.120157 3.406252 4.393250 2.824127 5.704739 4.608016 6.094547 5.407778 4.053272 0.000000 6.754277 2.435554 3.991997 3.831209 4.421383 5.010601 4.119350 2.123408 2.784663 1.118163 2.712308 4.076843 3.460985 5.158097 4.917856 5.137046 4.142320 5.425998 1.819154 0.000000 11.539351 4.090769 3.422934 2.469260 8.081108 3.054004 6.558095 6.526530 8.003429 5.412789 7.567340 8.438773 6.854736 9.637872 1.103101 9.965018 9.222346 4.276065 5.320101 5.827624 0.000000 10.301800 3.243128 4.171692 2.481690 7.224138 2.797936 6.099670 5.850779 7.062806 4.953140 6.671562 7.458045 6.194272 8.533074 1.101146 8.818688 8.151106 4.245012 5.212552 5.383497 1.773017 0.000000 10.391659 3.227742 3.552257 2.483429 7.580894 3.671289 6.431456 5.758394 6.782747 4.542538 6.599450 7.654939 6.421553 8.764621 1.100719 8.871553 7.973543 4.973097 4.699236 4.675760 1.773450 1.782416 0.000000 2.877457 6.455734 8.947935 8.190093 2.856196 8.115189 5.143371 4.461492 3.995938 5.858291 3.461669 2.174866 4.200597 1.090636 9.426351 2.195906 3.461291 7.939268 6.556267 6.172255 10.403320 9.268417 9.636237 0.000000 2.860698 5.849636 8.548317 7.900036 5.198642 8.624161 6.756269 4.576775 2.091324 5.168346 3.271711 3.832688 5.573366 3.461946 8.657218 2.189290 1.099533 9.018929 6.114869 4.640077 9.732562 8.655658 8.348258 4.375448 0.000000 9.064767 3.495354 3.483382 2.948294 4.185703 2.116978 2.123042 3.806925 6.207228 3.759967 5.056693 5.210714 3.054064 6.512610 4.585922 7.439047 7.291850 1.099969 3.463246 4.861204 5.006851 4.787886 5.383761 6.956264 8.233857 0.000000 10.779308 4.414176 2.946745 2.923507 5.955987 2.118063 3.772784 5.259224 7.645975 4.804404 6.606418 6.935967 4.728646 8.268415 4.307213 9.121799 8.834673 1.097400 4.234833 5.790573 4.319712 4.716332 5.198086 8.754535 9.707221 1.817677 0.000000 10.381304 4.535110 4.347419 3.518446 5.620102 1.985612 3.791815 5.442155 7.699632 5.307753 6.593049 6.661636 4.682656 7.871654 4.627890 8.824369 8.731098 1.100382 5.077989 6.365613 4.780017 4.610766 5.640706 8.216768 9.653982 1.800996 1.802807 0.000000 0.7387023 0.1262965 0.1184546 -18.79507 -18.79244 -14.09855 -14.04308 -10.08611 -10.01530 -10.00962 -9.99875 -9.99287 -9.97047 -9.96136 -9.93599 -9.92342 -9.21395 -7.71027 -7.66356 -7.03944 -7.02566 -7.02509 -6.45296 -5.73328 -5.72811 -5.71918 -5.68843 -5.67623 -5.67561 -4.66969 -4.66907 -4.66605 -1.08317 -1.01387 -0.97373 -0.93888 -0.90084 -0.84749 -0.77622 -0.76726 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0.71531 0.72758 0.73739 0.75703 0.77364 0.81450 0.81562 0.82957 0.84933 0.86135 0.87552 0.88039 0.91824 0.93382 0.94421 0.95915 0.96724 0.98913 1.01944 1.04166 1.04514 1.05393 1.07238 1.07937 1.08766 1.09686 1.12556 1.14305 1.19489 1.21682 1.30026 1.32752 1.37881 1.47452 1.57359 1.64429 1.70237 4.56293 4.66492 4.74212 5.12581 5.13717 5.15000 5.15975 5.19469 5.30402 5.84661 5.87853 5.88218 6.27614 7.34871 7.38190 8.84099 22.25563 22.37810 22.45404 22.49744 22.52616 22.54709 22.55242 22.58608 22.69560 31.45387 31.50629 41.47152 41.47894 41.50842 166.65925 191.54914 191.60589 217.75921 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73269 -88.10534 -88.05836 -76.47317 -18.85789 -18.79507 -18.79244 -14.09855 -14.04308 -10.08611 -10.01530 -10.00962 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7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74382 1.22404 0.97446 1.00970 1.09032 0.93061 1.78431 1.80376 1.80086 0.22815 0.22663 0.22750 0.69656 0.94308 0.89926 0.54193 0.94222 0.91770 0.74108 1.22729 0.97814 1.00806 1.07246 0.86914 1.79209 1.81024 1.79415 0.21121 0.20896 0.21172 0.62524 0.85132 0.64421 0.44870 0.92859 0.50156 0.74108 1.22730 0.97787 1.00934 1.06442 0.96242 1.80265 1.80451 1.78955 0.21092 0.21045 0.21238 0.74360 0.76906 0.59307 0.82933 0.88348 0.39195 0.74228 1.22725 0.95426 1.02597 1.00036 0.58060 1.83067 1.82978 1.83432 0.16392 0.16589 0.16132 0.58808 0.55368 0.66185 0.48187 0.43529 0.34862 1.13242 0.85918 0.96169 0.89377 1.00784 1.17223 1.23826 0.17825 0.34000 0.43616 1.13236 0.85943 0.93436 0.94207 1.30750 0.97955 1.14810 0.50549 0.21516 0.42302 1.13244 0.85920 0.97698 0.82223 1.13371 1.21109 1.07327 0.24908 0.32822 0.36031 1.15918 0.83102 0.82094 0.72037 0.97572 0.95006 1.16063 0.07643 0.07451 0.41983 1.15972 0.83037 0.88664 0.73435 0.96009 1.09762 0.87614 -0.01258 0.18954 0.26430 1.17433 0.81424 0.72205 0.84544 0.85299 0.89874 0.87659 0.15613 0.23009 0.13222 1.17426 0.81418 0.76649 0.27358 0.83193 0.91538 0.84537 -0.04914 0.15287 0.18308 1.17432 0.81400 0.77306 0.29631 0.90587 0.81345 0.86172 -0.09843 0.01457 0.17067 1.17441 0.81421 0.79447 0.14364 0.83638 0.85356 0.81370 0.06495 0.14206 0.14243 1.17431 0.81409 0.75035 0.52520 0.90343 0.94458 0.79814 0.05324 0.07963 0.19844 1.17418 0.81437 0.71720 0.78638 0.92950 0.91118 0.90707 0.21558 0.18799 0.17331 1.17433 0.81401 0.75435 0.58174 0.81241 0.95370 0.84688 -0.06585 -0.05448 0.23186 1.17437 0.81413 0.76163 0.50359 0.85268 0.95103 0.79266 0.16203 0.14523 0.20398 1.17432 0.81433 0.74652 0.68985 1.00204 0.74014 0.90608 0.20745 0.07982 0.16507 0.48896 0.18429 0.49568 0.18150 0.49975 0.21760 0.49966 0.22226 0.50014 0.22739 0.50558 0.20416 0.50900 0.22183 0.50803 0.19567 0.51180 0.24624 0.51323 0.25023 -1.4197 -1.1754 1.2764 2.2419 -131.5911 -134.2331 -137.2535 -5.0612 9.2763 -1.2674 2.7681 0.1261 -2.8943 -5.0612 9.2763 -1.2674 -241.7779 70.6809 6.0532 -74.6863 25.7541 54.8409 -92.0085 25.0283 16.2927 -21.2439 -9644.6365 -1362.2519 -712.6999 231.7786 454.7379 276.8945 69.6046 222.1087 48.6728 -1653.7688 -1798.9270 -348.3956 -95.1663 104.5208 75.3013 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 0 314.6646609999999 AuxInfo=1/0/N:14,17,10,16,12,11,13,1,9,8,7,5,2;18,15,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;5.1/rA:28ClS1S1POOO1NN2CC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s12;s4;s1s14;s9s16;s6;s10;s10;s15;s15;s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.929054 0.000000 10.371145 3.703553 0.000000 10.003771 2.353111 2.080307 0.000000 5.321103 4.682328 6.176774 5.921101 0.000000 10.573384 3.312001 3.262152 1.737587 6.056073 0.000000 7.536864 3.718179 4.181399 4.041304 2.378973 4.016286 0.000000 5.903762 2.805546 4.537317 4.281909 2.305234 4.995043 2.397542 0.000000 4.087162 4.172393 6.526892 6.199217 3.603540 7.118458 4.783112 2.470009 0.000000 6.985533 1.898256 3.499134 3.248295 3.717483 4.375618 3.042749 1.455898 3.072223 0.000000 4.511825 3.750498 5.881513 5.572167 2.311042 6.278757 3.516566 1.411118 1.341792 2.545462 0.000000 4.053301 4.754707 6.719555 6.414314 1.404864 6.813385 3.483831 2.271701 2.454644 3.682587 1.417928 0.000000 6.343537 3.512613 4.719674 4.501264 1.469992 4.766079 1.233928 1.405601 3.610724 2.532851 2.308664 2.305148 0.000000 2.792566 5.954986 8.085917 7.756876 2.535049 8.142526 4.818568 3.595741 2.904749 4.937653 2.439586 1.394713 3.679064 0.000000 11.173806 3.255225 3.386357 1.855544 7.549860 2.709899 5.830397 5.777675 7.305070 4.596182 6.918196 7.887221 6.186949 9.157340 0.000000 1.814426 6.202576 8.566158 8.214960 3.732379 8.814818 5.813202 4.089588 2.441121 5.194371 2.698869 2.366731 4.596863 1.420074 9.444696 0.000000 2.787803 5.438710 7.879108 7.530572 4.129474 8.358015 5.785650 3.651539 1.372792 4.430052 2.291282 2.751579 4.559043 2.480888 8.611568 1.413815 0.000000 10.463643 4.092501 3.598895 2.782431 5.509272 1.484443 3.301245 4.949988 7.298815 4.682965 6.252302 6.515341 4.323020 7.844928 4.129082 8.719841 8.470719 0.000000 7.832344 2.460225 2.554044 2.882665 4.128780 4.094931 2.915611 2.125384 3.997664 1.109405 3.373599 4.350837 2.781813 5.663384 4.410782 6.035405 5.336222 4.291560 0.000000 6.726970 2.459416 4.099105 3.974604 4.353722 5.291198 4.064007 2.075222 2.654470 1.099049 2.633340 3.981936 3.389714 5.055981 5.038984 5.015244 4.011484 5.728233 1.818679 0.000000 12.185189 4.269029 3.577730 2.440268 8.326160 2.929108 6.417199 6.644440 8.307929 5.480725 7.857001 8.774853 6.928251 10.081293 1.100667 10.434742 9.631606 4.261266 5.134364 5.968225 0.000000 11.093687 3.275127 4.302063 2.443178 7.620893 2.809444 6.056727 5.977875 7.390780 4.931207 7.019081 7.928273 6.358412 9.138380 1.101289 9.417461 8.627672 4.289770 4.956886 5.392976 1.803546 0.000000 11.081547 3.366694 3.576088 2.443166 7.856314 3.687372 6.307779 5.871084 7.114446 4.547780 6.914384 8.025478 6.503189 9.250333 1.099490 9.384411 8.419125 5.045992 4.407143 4.752892 1.807450 1.804974 0.000000 2.959932 6.832153 8.855542 8.533006 2.893497 8.756059 5.272273 4.461587 3.996521 5.866357 3.449120 2.190294 4.260233 1.091803 9.989755 2.208060 3.478633 8.315826 6.523436 6.076455 10.880553 9.941926 10.157240 0.000000 2.925490 6.042131 8.541358 8.187695 5.219347 9.127441 6.791964 4.556684 2.105133 5.119090 3.275509 3.844580 5.578290 3.469824 9.112424 2.186377 1.093008 9.356687 6.036164 4.511903 10.156525 9.119508 8.808063 4.384363 0.000000 9.446606 3.737030 3.807634 3.056302 4.428812 2.142206 2.289391 4.088931 6.458513 4.089217 5.333527 5.478582 3.311803 6.791267 4.628202 7.721983 7.567043 1.101714 3.822872 5.179136 4.974208 4.741174 5.431448 7.229354 8.499794 0.000000 10.971280 4.671832 3.177011 3.025404 5.910474 2.134774 3.557623 5.305523 7.723983 4.963408 6.670778 6.956672 4.669886 8.316351 4.428579 9.203481 8.933040 1.104628 4.337722 5.977727 4.389820 4.824069 5.275740 8.788845 9.819750 1.804330 0.000000 11.109177 4.903434 4.628639 3.665056 6.146677 2.050978 4.082551 5.837542 8.139046 5.667257 7.068109 7.210266 5.110658 8.481594 4.714297 9.415574 9.251915 1.099942 5.356942 6.715911 4.732850 4.696061 5.725671 8.865259 10.153843 1.815048 1.813396 0.000000 0.7326554 0.1172137 0.1103792 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= 213 213 213 213 214 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 50490 LenC2= 8452 LenP2D= 25453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.23D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -2279.97147121436 -2279.77506360096 0.196407613395 -2280.21852546906 -0.443461868098 -2280.16839691424 0.050128554826 -2280.32738642101 -0.158989506779 -2280.36253065031 -0.035144229294 -2280.36410109119 -0.001570440878 -2280.36459746548 -0.000496374298 -2280.36463122708 -0.000033761593 -2280.36473646603 -0.000105238956 -2280.36473499571 0.000001470322 -2280.36473733335 -0.000002337636 -2280.36473743857 -0.000000105223 -2280.36473750514 -0.000000066571 -2280.36473751179 -0.000000006647 -2280.36473751243 -0.000000000641 -2280.36473751246 -0.000000000025 -2280.36473751247 -0.000000000016 -2280.36473751 18 2.274042004837e+03 -9.104660696216e+03 2.693716364223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.58543642e-01 -4.62447765e-01 5.02165815e-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 17 16 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.048337449 -0.001384418 0.014404459 -0.038151387 -0.016866385 0.024384843 0.021002118 -0.006104753 -0.074590060 0.020116114 -0.030357639 0.044279802 -0.008749306 0.002276415 0.003649351 0.013170037 0.016738169 0.021507276 0.059446604 0.030548920 -0.013110004 -0.017385198 0.004247990 0.001442850 0.012409307 0.005559529 -0.003443937 -0.006010401 -0.003196888 -0.018456242 -0.007319119 0.012377122 0.000874905 0.010474345 -0.016129359 -0.004232952 -0.042665891 -0.037819387 0.000807520 -0.000197508 0.006270442 0.000497581 0.008055186 -0.006478834 0.007788773 0.029741596 -0.004129094 -0.009386618 0.000766557 -0.009394056 -0.000634898 -0.000085898 0.023001216 0.008907011 0.000258721 -0.001880717 0.011461217 -0.000447633 0.013059231 0.002256264 -0.000656600 0.004332631 -0.003554308 -0.003917705 0.003832924 -0.000652730 -0.003881795 0.001718066 -0.004159158 -0.000391101 0.000809171 0.000213899 0.000175573 0.004175423 0.000441643 0.000798400 0.000396658 -0.002619401 0.001872143 -0.000849467 -0.003841967 -0.000089711 0.005247092 -0.004235118 0.074590060 0.017930439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2280.40673326442 -2280.40675848708 -0.000025222655 -2280.40675639113 0.000002095947 -2280.40675907233 -0.000002681200 -2280.40675909796 -0.000000025624 -2280.40675912205 -0.000000024088 -2280.40675912285 -0.000000000809 -2280.40675912297 -0.000000000116 -2280.40675912308 -0.000000000106 -2280.40675912 9 2.272874802182e+03 -8.997238809215e+03 2.640884169352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729208 -88.106608 -88.069820 -76.475837 -18.857678 -18.803584 -18.792874 -14.100065 -14.046860 -10.084650 -10.016588 -10.012649 -10.000945 -9.990622 -9.975786 -9.967896 -9.943831 -9.933361 -9.208085 -7.706640 -7.670214 -7.034163 -7.019920 -7.019620 -6.448631 -5.729345 -5.726110 -5.716010 -5.696377 -5.683509 -5.682295 -4.665965 -4.664923 -4.662654 -1.068327 -0.992514 -0.948426 -0.940933 -0.900362 -0.821241 -0.765854 -0.748999 -0.724787 -0.707089 -0.656780 -0.642578 -0.630878 -0.624540 -0.614895 -0.569100 -0.534935 -0.518589 -0.503994 -0.483543 -0.471803 -0.445839 -0.441465 -0.431021 -0.417820 -0.413150 -0.409956 -0.408620 -0.399039 -0.395429 -0.393602 -0.384511 -0.379597 -0.371600 -0.354749 -0.344590 -0.342620 -0.317484 -0.298255 -0.297087 -0.287398 -0.278773 -0.272021 -0.256742 -0.253212 -0.234241 -0.230467 -0.219349 -0.216734 -0.107988 -0.098966 -0.072734 -0.059488 -0.043462 -0.038668 -0.023430 -0.002831 0.022943 0.031259 0.058436 0.068920 0.075603 0.092110 0.101222 0.107467 0.112595 0.126446 0.134603 0.139425 0.143470 0.152220 0.155869 0.164005 0.176697 0.178560 0.187319 0.196902 0.208054 0.224217 0.231944 0.235194 0.242435 0.246729 0.252015 0.254773 0.258891 0.266696 0.273731 0.285184 0.293204 0.301403 0.310748 0.311009 0.319879 0.323870 0.332912 0.346934 0.363368 0.379917 0.385239 0.396029 0.411448 0.425446 0.434241 0.441068 0.452845 0.475199 0.484235 0.496271 0.519881 0.524724 0.534434 0.555549 0.563431 0.569131 0.581873 0.589327 0.601637 0.607395 0.612999 0.631143 0.639321 0.647018 0.668688 0.683281 0.685766 0.705190 0.717263 0.724635 0.730934 0.752306 0.775805 0.785552 0.804300 0.822035 0.834678 0.845599 0.848251 0.871657 0.901593 0.921374 0.939493 0.944036 0.967912 0.996825 1.000671 1.021831 1.038394 1.049369 1.070501 1.074796 1.088311 1.101843 1.144171 1.151178 1.193469 1.223085 1.262073 1.297289 1.374942 1.471955 1.539503 1.646569 1.692796 4.583214 4.672186 4.731950 5.117078 5.120011 5.137021 5.152123 5.185568 5.233190 5.850353 5.882415 5.882878 6.240048 7.284556 7.344862 8.791202 22.245960 22.369112 22.444268 22.499985 22.509302 22.536378 22.553534 22.578942 22.685717 31.450736 31.504016 41.437481 41.478396 41.506362 166.607465 191.483304 191.567919 217.694529 137.016883 121.096300 121.096336 106.132183 29.115462 29.118589 29.116571 22.044200 22.046252 15.957798 15.952945 15.953225 15.956384 15.957809 15.955407 15.954382 15.958961 15.954321 21.398288 18.393912 18.393220 20.478883 20.497987 20.497962 15.604384 17.454969 17.460529 17.474187 17.449203 17.468847 17.470652 14.669044 14.671598 14.673165 2.313333 2.720802 2.603088 2.096736 1.974604 2.401686 2.075489 1.863879 1.838528 2.083838 1.867072 2.196608 1.701124 1.906512 1.920824 1.743476 1.782489 2.130338 1.635240 1.436702 1.493092 1.617589 1.585525 1.549044 1.480594 1.442873 1.570423 1.648510 1.401523 1.817024 1.338021 1.542626 1.739679 2.228266 1.576289 1.817360 1.650234 1.844562 2.069351 2.392505 1.964803 2.403796 1.917959 2.013014 2.094862 1.931137 1.895317 1.855375 1.822847 2.720407 1.786072 1.825261 2.275833 2.759751 2.508365 2.282328 2.107763 2.761223 1.987234 2.110160 2.010805 1.815831 2.067588 2.174605 1.481751 1.559035 1.347790 1.443115 1.224587 1.349767 1.237996 1.976717 1.688526 1.235068 1.444713 1.265743 1.065378 1.408015 1.628876 1.490294 1.489977 1.436557 1.451560 1.434406 1.691738 1.771204 1.426177 1.613817 1.527608 1.682251 1.582132 1.562067 2.258029 1.945669 2.609646 2.039215 1.853639 2.154072 2.201572 2.063373 1.791371 2.160303 2.508539 2.134764 1.995274 2.648641 2.626356 2.874514 2.746181 3.017392 2.834782 2.645827 2.451059 2.648163 2.552482 2.960674 2.637571 2.586676 2.426065 2.324010 2.543919 2.533813 2.607869 2.886236 2.783117 2.564211 2.860186 2.688907 2.651871 2.690603 2.509865 2.726442 2.717836 2.698665 2.753911 2.885907 2.740883 2.786315 2.750950 2.737441 2.894786 2.873377 3.000415 2.761658 2.810349 2.823746 2.808569 2.818902 2.891185 2.696086 3.244517 2.980162 2.769808 3.141397 2.882388 2.778636 2.785693 2.820500 3.054155 3.891282 4.144444 4.956203 5.103810 5.417178 11.746811 11.496571 11.519696 13.866190 13.845897 13.840639 13.841358 13.827492 13.794316 16.517278 16.568416 16.525557 25.395859 29.576146 29.664837 34.866477 57.403927 57.400865 57.405204 57.391403 57.394199 57.394585 57.401576 57.395081 57.388728 80.072761 80.069828 105.851566 105.844693 105.843883 431.419918 494.993664 495.118565 561.932756 2.272874802182D+03 PT3168.900S 2017-11-22T09:46:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S S P O O O N N C C C C C C C C C H H H H H H H H H H 0.015075 0.075856 -0.223394 0.413978 -0.219799 -0.447051 -0.146549 -0.188698 0.013817 -0.702813 0.092010 0.274471 0.220169 -0.241402 -0.816758 -0.048957 -0.361330 -0.525623 0.326755 0.322816 0.282656 0.278080 0.272466 0.290255 0.269169 0.296301 0.241957 0.236544 0.00000 -18.80358 -18.79287 -14.10006 -14.04686 -10.08465 -10.01659 -10.01265 -10.00094 -9.99062 -9.97579 -9.96790 -9.94383 -9.93336 -9.20808 -7.70664 -7.67021 -7.03416 -7.01992 -7.01962 -6.44863 -5.72935 -5.72611 -5.71601 -5.69638 -5.68351 -5.68230 -4.66596 -4.66492 -4.66265 -1.06833 -0.99251 -0.94843 -0.94093 -0.90036 -0.82124 -0.76585 -0.74900 -0.72479 -0.70709 -0.65678 -0.64258 -0.63088 -0.62454 -0.61490 -0.56910 -0.53494 -0.51859 -0.50399 -0.48354 -0.47180 -0.44584 -0.44147 -0.43102 -0.41782 -0.41315 -0.40996 -0.40862 -0.39904 -0.39543 -0.39360 -0.38451 -0.37960 -0.37160 -0.35475 -0.34459 -0.34262 -0.31748 -0.29825 -0.29709 -0.28740 -0.27877 -0.27202 -0.25674 -0.25321 -0.23424 -0.23047 -0.21935 -0.21673 -0.10799 -0.09897 -0.07273 -0.05949 -0.04346 -0.03867 -0.02343 -0.00283 0.02294 0.03126 0.05844 0.06892 0.07560 0.09211 0.10122 0.10747 0.11259 0.12645 0.13460 0.13943 0.14347 0.15222 0.15587 0.16400 0.17670 0.17856 0.18732 0.19690 0.20805 0.22422 0.23194 0.23519 0.24243 0.24673 0.25202 0.25477 0.25889 0.26670 0.27373 0.28518 0.29320 0.30140 0.31075 0.31101 0.31988 0.32387 0.33291 0.34693 0.36337 0.37992 0.38524 0.39603 0.41145 0.42545 0.43424 0.44107 0.45284 0.47520 0.48424 0.49627 0.51988 0.52472 0.53443 0.55555 0.56343 0.56913 0.58187 0.58933 0.60164 0.60739 0.61300 0.63114 0.63932 0.64702 0.66869 0.68328 0.68577 0.70519 0.71726 0.72463 0.73093 0.75231 0.77581 0.78555 0.80430 0.82203 0.83468 0.84560 0.84825 0.87166 0.90159 0.92137 0.93949 0.94404 0.96791 0.99683 1.00067 1.02183 1.03839 1.04937 1.07050 1.07480 1.08831 1.10184 1.14417 1.15118 1.19347 1.22309 1.26207 1.29729 1.37494 1.47196 1.53950 1.64657 1.69280 4.58321 4.67219 4.73195 5.11708 5.12001 5.13702 5.15212 5.18557 5.23319 5.85035 5.88241 5.88288 6.24005 7.28456 7.34486 8.79120 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74384 1.22400 0.97480 1.01006 1.09182 0.93304 1.78163 1.80349 1.80215 0.22889 0.22702 0.22777 0.65545 0.93522 0.91137 0.55837 0.96071 0.96282 0.74113 1.22723 0.97916 1.00799 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0.90390 0.82178 0.85285 -0.11520 0.01878 0.19109 1.17448 0.81424 0.79377 0.16199 0.82899 0.83560 0.80651 0.06127 0.14760 0.14947 1.17434 0.81411 0.75190 0.53619 0.90236 0.94659 0.78137 0.03790 0.08402 0.20494 1.17419 0.81436 0.72039 0.80120 0.91814 0.90604 0.91957 0.20063 0.19026 0.18839 1.17447 0.81401 0.75008 0.62436 0.76546 0.94163 0.83639 -0.06733 -0.07528 0.25107 1.17439 0.81415 0.76372 0.50892 0.85362 0.95272 0.78372 0.15268 0.14002 0.20833 1.17438 0.81438 0.75056 0.68669 0.99083 0.70388 0.92985 0.20495 0.06572 0.17197 0.49179 0.18484 0.50351 0.17920 0.49979 0.21173 0.49922 0.21927 0.49979 0.22534 0.50433 0.20512 0.51079 0.21493 0.50753 0.20876 0.50906 0.24904 0.51192 0.25132 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 Cl S S P O O O N N C C C C C C C C C H H H H H H H H H H -0.032454 0.019786 -0.256230 0.518259 -0.234117 -0.463537 -0.178840 -0.165247 -0.001728 -0.689524 0.104443 0.267610 0.226080 -0.233709 -0.833170 -0.014872 -0.352268 -0.493204 0.323364 0.317284 0.288479 0.281515 0.274871 0.290554 0.274283 0.283713 0.241900 0.236757 0.00000 -2.01489790e-01 -4.30874895e-01 5.75468784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5121 -1.0952 1.4627 1.8977 -127.4461 -132.5761 -139.8699 -5.2879 10.4113 -0.7422 5.8513 0.7213 -6.5725 -5.2879 10.4113 -0.7422 -163.4219 78.8118 15.7513 -60.6337 19.8188 52.9884 -89.6328 28.9567 17.2960 -15.8234 -10217.1730 -1373.1132 -702.7960 188.3761 304.1484 317.2210 80.2676 93.4222 56.8994 -1716.2882 -1939.0938 -356.6360 -87.4808 65.4237 99.7924 0 -2280.4067591 8.785E-9 3.558E-5 4.3502935,0.5362339,-4.8865274,-3.9314378,7.7405519,-0.5518392 C01 [X(C9H10Cl1N2O3P1S2)] -0.2014898 -0.4308749 0.5754688 @ -0.000008779 -0.000008769 0.000004997 0.000015436 0.000026060 -0.000021234 -0.000012404 -0.000007270 0.000003798 -0.000045666 0.000000952 -0.000021375 0.000079489 -0.000033694 0.000032976 0.000056691 0.000006110 0.000017337 -0.000138067 -0.000045102 0.000044444 -0.000004581 0.000050728 -0.000029352 0.000005431 0.000007688 0.000014643 0.000022472 -0.000017026 -0.000060618 0.000024745 0.000010068 0.000082295 -0.000013599 -0.000037455 -0.000047123 0.000099486 0.000070168 -0.000027452 -0.000079993 0.000010839 0.000001048 0.000000775 -0.000022920 -0.000014555 0.000077585 0.000010584 -0.000010277 -0.000048482 -0.000006959 -0.000030789 -0.000027387 -0.000085883 0.000031745 -0.000008166 0.000011071 0.000017966 0.000002660 0.000009532 0.000002377 0.000002942 -0.000002625 -0.000017997 -0.000005055 -0.000003224 -0.000005130 0.000005436 -0.000001011 -0.000019576 0.000009468 -0.000010234 0.000016589 0.000009317 0.000001677 -0.000018609 -0.000007779 0.000023544 0.000003620 0.000008748 0.000016760 0.000031114 -0.000020724 0.000026393 0.000019137 314.6646609999999 AuxInfo=1/0/N:14,17,10,16,12,11,13,1,9,8,7,5,2;18,15,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;5.1/rA:28ClS1S1POOO1NN2CC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s12;s4;s1s14;s9s16;s6;s10;s10;s15;s15;s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216517 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H10ClN2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.6646609999999 0 1 AuxInfo=1/0/N:14,17,10,16,12,11,13,1,9,8,7,5,2;18,15,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;5.1/rA:28ClS1S1POOO1NN2CC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s12;s4;s1s14;s9s16;s6;s10;s10;s15;s15;s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-718.inp" -scrdir="/scratch/" chk=000216517-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 000216517 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 35 32 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000242 0.000073 0.099855 0.032127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.663581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.0730787794 232 520 232 83 83 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 28 28 28 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 0 314.6646609999999 AuxInfo=1/0/N:14,17,10,16,12,11,13,1,9,8,7,5,2;18,15,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;5.1/rA:28ClS1S1POOO1NN2CC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s12;s4;s1s14;s9s16;s6;s10;s10;s15;s15;s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.929054 0.000000 10.371146 3.703553 0.000000 10.003771 2.353111 2.080308 0.000000 5.321104 4.682328 6.176774 5.921101 0.000000 10.573384 3.312001 3.262153 1.737587 6.056072 0.000000 7.536864 3.718179 4.181400 4.041304 2.378973 4.016285 0.000000 5.903763 2.805547 4.537317 4.281909 2.305234 4.995042 2.397541 0.000000 4.087162 4.172394 6.526892 6.199217 3.603540 7.118458 4.783111 2.470009 0.000000 6.985534 1.898256 3.499133 3.248295 3.717483 4.375618 3.042749 1.455898 3.072224 0.000000 4.511825 3.750498 5.881513 5.572167 2.311042 6.278756 3.516566 1.411118 1.341793 2.545462 0.000000 4.053301 4.754707 6.719556 6.414315 1.404865 6.813385 3.483831 2.271701 2.454643 3.682588 1.417928 0.000000 6.343537 3.512614 4.719674 4.501264 1.469992 4.766079 1.233928 1.405601 3.610724 2.532851 2.308664 2.305148 0.000000 2.792566 5.954986 8.085918 7.756877 2.535049 8.142526 4.818568 3.595741 2.904749 4.937654 2.439586 1.394713 3.679064 0.000000 11.173806 3.255225 3.386357 1.855544 7.549859 2.709899 5.830397 5.777674 7.305071 4.596181 6.918195 7.887221 6.186949 9.157340 0.000000 1.814427 6.202576 8.566158 8.214960 3.732379 8.814818 5.813202 4.089589 2.441120 5.194372 2.698870 2.366731 4.596863 1.420074 9.444696 0.000000 2.787804 5.438711 7.879107 7.530573 4.129473 8.358015 5.785649 3.651540 1.372791 4.430053 2.291282 2.751578 4.559043 2.480888 8.611567 1.413815 0.000000 10.463644 4.092501 3.598896 2.782431 5.509272 1.484443 3.301246 4.949988 7.298815 4.682965 6.252302 6.515341 4.323021 7.844928 4.129082 8.719841 8.470719 0.000000 7.832344 2.460225 2.554044 2.882665 4.128780 4.094931 2.915611 2.125384 3.997664 1.109404 3.373599 4.350838 2.781814 5.663385 4.410782 6.035405 5.336222 4.291560 0.000000 6.726970 2.459416 4.099106 3.974604 4.353722 5.291199 4.064007 2.075223 2.654470 1.099049 2.633340 3.981936 3.389714 5.055982 5.038984 5.015244 4.011483 5.728233 1.818679 0.000000 12.185189 4.269029 3.577731 2.440268 8.326159 2.929109 6.417199 6.644440 8.307929 5.480725 7.857000 8.774853 6.928251 10.081293 1.100666 10.434742 9.631606 4.261266 5.134364 5.968225 0.000000 11.093687 3.275127 4.302063 2.443178 7.620892 2.809444 6.056727 5.977875 7.390780 4.931206 7.019081 7.928273 6.358412 9.138381 1.101289 9.417461 8.627672 4.289770 4.956886 5.392976 1.803545 0.000000 11.081546 3.366694 3.576088 2.443167 7.856313 3.687372 6.307778 5.871083 7.114446 4.547779 6.914383 8.025478 6.503189 9.250334 1.099491 9.384411 8.419125 5.045992 4.407142 4.752892 1.807449 1.804975 0.000000 2.959932 6.832153 8.855542 8.533006 2.893498 8.756059 5.272273 4.461587 3.996520 5.866357 3.449120 2.190293 4.260232 1.091802 9.989755 2.208059 3.478633 8.315826 6.523436 6.076454 10.880553 9.941925 10.157240 0.000000 2.925490 6.042131 8.541358 8.187695 5.219347 9.127440 6.791963 4.556684 2.105133 5.119090 3.275509 3.844579 5.578290 3.469823 9.112423 2.186376 1.093008 9.356686 6.036163 4.511902 10.156524 9.119507 8.808062 4.384362 0.000000 9.446606 3.737030 3.807634 3.056302 4.428812 2.142205 2.289391 4.088930 6.458513 4.089217 5.333527 5.478582 3.311803 6.791268 4.628202 7.721983 7.567043 1.101714 3.822872 5.179136 4.974208 4.741174 5.431449 7.229354 8.499794 0.000000 10.971280 4.671831 3.177012 3.025404 5.910473 2.134773 3.557623 5.305522 7.723983 4.963408 6.670777 6.956673 4.669886 8.316351 4.428579 9.203481 8.933040 1.104627 4.337723 5.977727 4.389820 4.824069 5.275741 8.788844 9.819750 1.804329 0.000000 11.109177 4.903434 4.628639 3.665055 6.146677 2.050977 4.082551 5.837540 8.139046 5.667256 7.068109 7.210266 5.110658 8.481594 4.714296 9.415574 9.251914 1.099941 5.356942 6.715911 4.732849 4.696060 5.725671 8.865259 10.153842 1.815048 1.813395 0.000000 C9H10ClN2O3PS2 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 0 314.6646609999999 AuxInfo=1/0/N:14,17,10,16,12,11,13,1,9,8,7,5,2;18,15,6,4,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,9.2,11.1,13.1;5.1/rA:28ClS1S1POOO1NN2CC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;;s4;;;;s2s8;s8s9;s5s11;s5s7s8;s12;s4;s1s14;s9s16;s6;s10;s10;s15;s15;s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326554 0.1172137 0.1103792 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= 50490 LenC2= 8452 LenP2D= 25453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.23D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 212 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2280.00848541992 -2279.64656394110 0.361921478816 -2280.19308689360 -0.546522952503 -2280.21240876268 -0.019321869077 -2280.38771417865 -0.175305415975 -2280.40305413825 -0.015339959597 -2280.40632541742 -0.003271279171 -2280.40678182143 -0.000456404012 -2280.40681785024 -0.000036028808 -2280.40682309381 -0.000005243564 -2280.40666259469 0.000160499111 -2280.40666202228 0.000000572416 -2280.40666311043 -0.000001088152 -2280.40666364778 -0.000000537353 -2280.40666373003 -0.000000082242 -2280.40666373246 -0.000000002437 -2280.40666373282 -0.000000000356 -2280.40666373283 -0.000000000010 -2280.40666373289 -0.000000000057 -2280.40666373 19 2.272875014007e+03 -8.997239302173e+03 2.640884545653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603107. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.42D-14 1.15D-09 XBig12= 6.43D+02 1.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.42D-14 1.15D-09 XBig12= 2.30D+02 3.07D+00. 84 vectors produced by pass 2 Test12= 1.42D-14 1.15D-09 XBig12= 1.45D+00 1.44D-01. 84 vectors produced by pass 3 Test12= 1.42D-14 1.15D-09 XBig12= 1.60D-03 8.45D-03. 73 vectors produced by pass 4 Test12= 1.42D-14 1.15D-09 XBig12= 3.63D-07 4.81D-05. 21 vectors produced by pass 5 Test12= 1.42D-14 1.15D-09 XBig12= 4.71D-11 7.12D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.15D-09 XBig12= 9.28D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.558 -22.745 164.864 -11.543 1.368 135.969 536.293 -88.004 348.277 -57.996 18.566 335.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1801S 2017-11-22T09:54:25.000+01:00 -100.72922 -88.10659 -88.06980 -76.47582 -18.85768 -18.80359 -18.79288 -14.10007 -14.04686 -10.08466 -10.01659 -10.01265 -10.00094 -9.99062 -9.97578 -9.96789 -9.94384 -9.93336 -9.20809 -7.70662 -7.67020 -7.03417 -7.01993 -7.01963 -6.44862 -5.72933 -5.72609 -5.71599 -5.69636 -5.68350 -5.68228 -4.66595 -4.66491 -4.66265 -1.06833 -0.99252 -0.94843 -0.94093 -0.90037 -0.82124 -0.76585 -0.74899 -0.72479 -0.70709 -0.65678 -0.64257 -0.63088 -0.62454 -0.61489 -0.56910 -0.53493 -0.51859 -0.50399 -0.48354 -0.47180 -0.44583 -0.44146 -0.43102 -0.41782 -0.41315 -0.40996 -0.40862 -0.39904 -0.39543 -0.39361 -0.38451 -0.37959 -0.37160 -0.35475 -0.34459 -0.34262 -0.31748 -0.29826 -0.29708 -0.28740 -0.27877 -0.27202 -0.25674 -0.25322 -0.23422 -0.23046 -0.21936 -0.21671 -0.10800 -0.09896 -0.07273 -0.05948 -0.04346 -0.03866 -0.02343 -0.00282 0.02294 0.03126 0.05844 0.06893 0.07560 0.09211 0.10123 0.10747 0.11260 0.12644 0.13460 0.13942 0.14347 0.15223 0.15587 0.16401 0.17669 0.17856 0.18732 0.19691 0.20806 0.22421 0.23195 0.23520 0.24246 0.24674 0.25202 0.25479 0.25891 0.26668 0.27371 0.28519 0.29322 0.30143 0.31075 0.31099 0.31989 0.32386 0.33289 0.34692 0.36336 0.37991 0.38526 0.39608 0.41147 0.42548 0.43424 0.44106 0.45286 0.47519 0.48424 0.49627 0.51988 0.52474 0.53444 0.55555 0.56342 0.56915 0.58186 0.58934 0.60162 0.60739 0.61301 0.63115 0.63935 0.64702 0.66868 0.68330 0.68580 0.70518 0.71728 0.72463 0.73095 0.75231 0.77581 0.78558 0.80429 0.82206 0.83469 0.84559 0.84826 0.87165 0.90160 0.92137 0.93950 0.94405 0.96791 0.99684 1.00067 1.02185 1.03841 1.04937 1.07052 1.07480 1.08834 1.10184 1.14419 1.15120 1.19346 1.22308 1.26206 1.29731 1.37495 1.47197 1.53950 1.64659 1.69280 4.58324 4.67220 4.73195 5.11709 5.12001 5.13701 5.15213 5.18558 5.23320 5.85035 5.88242 5.88289 6.24006 7.28456 7.34488 8.79118 22.24596 22.36911 22.44427 22.49998 22.50930 22.53638 22.55353 22.57894 22.68572 31.45073 31.50402 41.43747 41.47839 41.50636 166.60748 191.48332 191.56794 217.69452 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 Cl S S P O O O N N C C C C C C C C C H H H H H H H H H H -0.032487 0.019790 -0.256261 0.518397 -0.234106 -0.463523 -0.178840 -0.165288 -0.001852 -0.689497 0.104589 0.267495 0.226065 -0.233671 -0.833201 -0.014868 -0.352181 -0.493327 0.323355 0.317288 0.288471 0.281522 0.274868 0.290550 0.274305 0.283737 0.241903 0.236767 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 Cl S S P O O O N N C C C C C C C C C -0.032487 0.019790 -0.256261 0.518397 -0.234106 -0.463523 -0.178840 -0.165288 -0.001852 -0.048853 0.104589 0.267495 0.226065 0.056878 0.011659 -0.014868 -0.077876 0.269081 0.00000 1.83308672e-01 -5.53680499e-01 -4.65578178e-01 3.08558034e+02 -2.27448830e+01 1.64864125e+02 -1.15429296e+01 1.36761710e+00 1.35968513e+02 -23.4548 -1.3249 -0.0022 -0.0007 0.0017 6.8008 16.3507 29.9580 40.4680 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 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 13.7107 29.3967 40.4641 68.6249 70.4633 89.6390 103.4795 111.2940 135.9054 155.3771 165.1170 178.4281 180.6362 202.7984 215.8520 236.2324 249.7215 282.3016 303.4778 344.4582 351.7030 354.3990 374.7113 413.8475 435.4351 505.0753 547.8132 574.7407 586.1015 631.1585 644.2331 645.6200 665.8874 690.0190 710.5452 732.4099 756.1953 832.3496 871.9465 876.9966 890.0486 923.5243 952.7410 961.6518 981.0368 1030.6248 1065.4811 1096.6395 1115.8544 1139.7773 1209.6510 1252.7184 1287.7358 1315.0965 1338.5932 1344.9416 1361.7840 1403.2982 1427.2398 1428.4904 1430.0767 1433.3013 1453.1542 1460.3137 1477.2819 1568.9571 1598.5837 1756.2773 2951.0778 2996.3989 3023.5946 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