Gaussian 09 GINC-KIMIK2032 CBGUSER 000296719 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.1133 0 1 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.2,5.1,6.1,7.1/rA:13SO1O1N1CCCC2HHHHH/rB:s1;s1;;;s1s5;s1s5;s4s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10168.inp" -scrdir="/scratch/" chk=000296719.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 000296719 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 16 14 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 4 5 5 5 5 6 6 7 7 2 3 6 7 8 6 7 8 9 10 11 12 13 1.437 1.439 1.787 1.787 1.1543 1.5469 1.5469 1.4598 1.1202 1.1005 1.0983 1.0983 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 6 6 6 7 7 8 1 1 1 5 5 10 1 1 1 5 5 12 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 6 7 6 7 7 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 119.7889 112.7992 112.7996 112.0295 112.0296 81.0363 97.2695 113.3049 111.9009 113.3048 111.9028 108.8628 90.83 115.8124 116.3598 114.9786 114.3886 104.6978 90.8293 116.3593 115.8121 114.3897 114.9796 104.6973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 4 4 8 8 5 5 10 10 -1 -2 180.3562 estimate D2E/DX2|estimate D2E/DX2 179.4154 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 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 10 11 5 10 11 5 10 11 5 12 13 5 12 13 5 12 13 1 10 11 1 10 11 1 10 11 1 12 13 1 12 13 1 12 13 112.3735 -6.06 -129.7176 -108.9114 132.655 8.9975 1.3196 -117.1139 119.2285 -112.373 129.7173 6.0612 108.9112 -8.9984 -132.6546 -1.3196 -119.2293 117.1146 -1.518 117.6357 -121.1303 -120.8065 -1.6528 119.5812 115.6492 -125.1971 -3.9631 1.518 121.1298 -117.6352 120.8066 -119.5817 1.6533 -115.6477 3.964 125.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1884 LenP2D= 6835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.85D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.02614 0.02829 0.03388 0.03536 0.04464 0.04860 0.04909 0.05408 0.06266 0.06479 0.06890 0.06955 0.07229 0.08325 0.09156 0.10071 0.10964 0.13173 0.13912 0.22309 0.23888 0.25652 0.27131 0.32480 0.33630 0.33650 0.33857 0.33866 0.36526 0.40462 1.00230 1.30836 RFO step: Lambda=-6.80003631D-08. 1 2 3 0.00249359 0.00000251 0.00000000 0.00000418 0.00000367 0.00000367 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 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 3.07047 3.08065 3.76042 3.76038 2.25463 2.95456 2.95455 2.77500 2.08643 2.07833 2.07298 2.07298 2.07833 2.13149 2.00611 2.00620 1.92452 1.92445 1.30393 1.76471 1.98702 1.90671 1.98700 1.90673 1.90632 1.55018 1.85737 1.95918 2.00105 2.05112 1.98750 1.55019 1.95910 1.85749 2.05107 2.00110 1.98748 3.14027 3.14274 2.23165 0.21764 -1.96759 -1.55859 2.71058 0.52535 0.29786 -1.71616 2.38180 -2.23155 1.96777 -0.21746 1.55868 -0.52520 -2.71042 -0.29786 -2.38173 1.71623 -0.37597 1.50122 -2.37621 -2.51398 -0.63679 1.76897 1.63313 -2.77287 -0.36711 0.37597 2.37611 -1.50135 2.51399 -1.76906 0.63667 -1.63311 0.36702 2.77275 -0.00007 -0.00003 0.00006 0.00006 0.00012 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00018 -0.00016 0.00022 0.00022 0.00002 0.00023 0.00022 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00022 -0.00020 0.00011 0.00013 0.00031 0.00045 -0.00019 0.00007 -0.00021 0.00007 -0.00014 0.00046 0.00019 -0.00060 0.00026 -0.00027 0.00003 0.00046 -0.00060 0.00020 -0.00029 0.00026 0.00004 0.00016 0.00015 -0.00216 -0.00260 -0.00237 -0.00230 -0.00274 -0.00252 -0.00209 -0.00252 -0.00230 0.00218 0.00242 0.00262 0.00228 0.00251 0.00271 0.00209 0.00232 0.00252 0.00262 0.00307 0.00311 0.00268 0.00313 0.00317 0.00294 0.00339 0.00343 -0.00262 -0.00311 -0.00308 -0.00266 -0.00315 -0.00313 -0.00294 -0.00343 -0.00340 -0.00002 0.00002 0.00017 0.00019 0.00005 -0.00016 -0.00013 0.00005 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00011 0.00008 0.00006 0.00004 0.00001 -0.00005 0.00015 -0.00016 0.00008 -0.00013 0.00007 0.00001 -0.00002 0.00016 0.00006 -0.00006 0.00009 -0.00015 -0.00003 0.00005 0.00014 0.00012 -0.00006 -0.00016 0.00008 -0.00016 -0.00003 0.00002 0.00006 -0.00006 0.00000 0.00004 -0.00007 -0.00001 0.00003 0.00001 -0.00011 -0.00005 0.00010 -0.00003 0.00004 0.00007 -0.00005 0.00001 0.00005 0.00020 -0.00003 0.00019 0.00035 0.00012 0.00023 0.00039 0.00016 -0.00005 0.00002 -0.00018 -0.00021 -0.00015 -0.00035 -0.00024 -0.00018 -0.00037 -0.00020 -0.00015 0.00039 0.00041 0.00006 0.00007 0.00008 0.00001 0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00012 -0.00014 -0.00014 0.00016 0.00015 0.00024 0.00059 -0.00034 0.00015 -0.00034 0.00014 -0.00013 0.00042 0.00034 -0.00054 0.00019 -0.00018 -0.00012 0.00041 -0.00054 0.00034 -0.00017 0.00019 -0.00012 0.00023 -0.00001 -0.00219 -0.00257 -0.00231 -0.00236 -0.00274 -0.00248 -0.00216 -0.00253 -0.00227 0.00220 0.00231 0.00257 0.00237 0.00248 0.00275 0.00216 0.00227 0.00253 0.00267 0.00327 0.00308 0.00287 0.00347 0.00329 0.00317 0.00377 0.00358 -0.00267 -0.00310 -0.00326 -0.00288 -0.00330 -0.00347 -0.00318 -0.00360 -0.00377 3.07027 3.08051 3.76081 3.76079 2.25470 2.95463 2.95463 2.77501 2.08647 2.07832 2.07300 2.07301 2.07832 2.13137 2.00597 2.00606 1.92468 1.92460 1.30417 1.76530 1.98667 1.90687 1.98666 1.90687 1.90619 1.55060 1.85772 1.95865 2.00124 2.05094 1.98738 1.55061 1.95855 1.85783 2.05090 2.00129 1.98736 3.14050 3.14273 2.22946 0.21507 -1.96990 -1.56095 2.70784 0.52287 0.29570 -1.71869 2.37953 -2.22935 1.97007 -0.21489 1.56105 -0.52272 -2.70767 -0.29570 -2.37947 1.71876 -0.37330 1.50449 -2.37312 -2.51111 -0.63332 1.77226 1.63630 -2.76910 -0.36353 0.37330 2.37301 -1.50462 2.51111 -1.77237 0.63319 -1.63629 0.36342 2.76898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000021 0.008895 0.002493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.171271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 4 5 5 5 5 6 6 7 7 2 3 6 7 8 6 7 8 9 10 11 12 13 1.6248 1.6302 1.9899 1.9899 1.1931 1.5635 1.5635 1.4685 1.1041 1.0998 1.097 1.097 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 6 6 6 6 7 7 8 1 1 1 5 5 10 1 1 1 5 5 12 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 6 7 6 7 7 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 122.1253 114.9416 114.9466 110.2669 110.2629 74.7094 101.1104 113.8477 109.2466 113.8466 109.2475 109.2244 88.8186 106.4197 112.253 114.6515 117.5207 113.8756 88.8195 112.2479 106.4262 117.5177 114.6547 113.8742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 4 8 5 10 -1 179.924 -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 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 10 11 5 10 11 5 10 11 5 12 13 5 12 13 5 12 13 1 10 11 1 10 11 1 10 11 1 12 13 1 12 13 1 12 127.8642 12.4698 -112.7346 -89.3007 155.3049 30.1004 17.0659 -98.3285 136.4671 -127.8581 112.7447 -12.4593 89.3056 -30.0916 -155.2956 -17.066 -136.4632 98.3328 -21.5414 86.0134 -136.1466 -144.0402 -36.4853 101.3546 93.5713 -158.8738 -21.0338 21.5417 136.1408 -86.0213 144.0411 -101.3597 36.4782 -93.5704 21.0287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.1133 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.2,5.1,6.1,7.1/rA:13SO1O1N1CCCC2HHHHH/rB:s1;s1;;;s1s5;s1s5;s4s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 1.436957 0.000000 1.438951 2.487956 0.000000 4.493644 4.819197 5.742321 0.000000 2.380375 3.362417 3.320733 2.614062 0.000000 1.786962 2.692234 2.681931 3.527858 1.546890 0.000000 1.786959 2.692239 2.681932 3.527927 1.546913 2.321936 0.000000 3.473838 4.028929 4.644963 1.154299 1.459800 2.512098 2.512117 0.000000 3.137340 4.324392 3.699613 3.155185 1.120162 2.222675 2.222720 2.107870 0.000000 2.473223 2.845232 3.524826 3.358598 2.245358 1.100479 3.105176 2.611985 3.028622 0.000000 2.478404 3.522297 2.841699 4.283673 2.236592 1.098341 3.124988 3.281478 2.419586 1.740905 0.000000 2.478396 3.522296 2.841694 4.283771 2.236628 3.124993 1.098342 3.281511 2.419664 4.051626 3.686238 0.000000 2.473215 2.845235 3.524820 3.358722 2.245390 3.105178 1.100478 2.612025 3.028679 3.631052 4.051624 1.740900 0.000000 4.3865578 1.1587953 1.0994716 -9.97355 -9.96466 -9.96466 -7.94068 -5.96061 -5.95807 -5.95465 -1.11317 -0.99045 -0.88821 -0.86096 -0.70610 -0.69943 -0.56596 -0.53080 -0.51605 -0.49665 -0.43722 -0.42567 -0.42235 -0.40664 -0.37872 -0.33379 -0.33144 -0.32562 -0.28986 -0.28310 -0.27501 -0.27314 -0.04898 -0.04424 -0.02577 -0.00067 0.01003 0.01181 0.07183 0.08924 0.10272 0.10912 0.12568 0.14202 0.15058 0.19004 0.21460 0.22412 0.24330 0.26998 0.28903 0.31037 0.32653 0.33810 0.34042 0.37610 0.38094 0.40034 0.44923 0.46565 0.52483 0.57258 0.58700 0.59526 0.59662 0.62942 0.71010 0.72045 0.72221 0.78392 0.84068 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74092 1.22755 0.97462 1.00743 1.15881 0.38655 1.79997 1.80070 1.80029 0.20806 0.20685 0.20851 0.74798 0.76437 0.75859 0.35603 0.14516 0.49482 1.13254 0.85904 0.95683 1.04000 1.22424 0.96691 1.22072 0.44583 0.25929 0.47192 1.13254 0.85904 0.95591 1.03773 1.08065 1.10760 1.22398 0.33509 0.37817 0.47995 1.16038 0.82962 0.95162 0.73292 1.01426 0.90173 0.82175 0.15762 0.18405 0.20104 1.17422 0.81423 0.72130 0.57975 0.85580 0.93789 0.86833 0.04044 0.24309 0.00702 1.17420 0.81405 0.72890 0.74102 0.82663 0.97225 0.92062 0.08092 0.21377 0.11859 1.17420 0.81405 0.72890 0.74102 0.82664 0.97225 0.92061 0.08093 0.21377 0.11858 1.17457 0.81380 0.78206 0.28429 0.91383 0.84180 0.80244 0.13221 0.18626 0.21993 0.50012 0.18684 0.49944 0.20700 0.50199 0.20543 0.50199 0.20543 0.49944 0.20700 -1.7562 -3.3955 0.0010 3.8228 -79.1154 -59.7158 -46.6725 3.8928 0.0067 0.0018 -17.2809 2.1188 15.1621 3.8928 0.0067 0.0018 -29.6504 -46.1487 0.0074 -23.5073 -23.6076 0.0041 -8.9430 -9.8041 0.0094 0.0072 -1246.4923 -249.8192 -169.4289 77.8448 0.1429 -0.0537 0.0108 0.0975 0.0017 -249.0018 -194.0856 -63.4015 -0.0073 0.0446 1.4649 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.2,5.1,6.1,7.1/rA:13SO1O1N1CCCC2HHHHH/rB:s1;s1;;;s1s5;s1s5;s4s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 1.624823 0.000000 1.630212 2.848642 0.000000 4.946871 5.829098 5.984640 0.000000 2.505197 3.798144 3.329603 2.661567 0.000000 1.989930 3.053979 2.977385 3.590238 1.563485 0.000000 1.989910 3.054045 2.977297 3.590369 1.563479 2.414758 0.000000 3.816536 4.844370 4.793640 1.193101 1.468466 2.541140 2.541120 0.000000 2.976841 4.491188 3.246731 3.200337 1.104091 2.191245 2.191252 2.107868 0.000000 2.531139 3.027290 3.820251 3.550306 2.255766 1.099805 2.922026 2.736293 3.118215 0.000000 2.610841 3.729459 3.082878 4.207550 2.287538 1.096974 3.328269 3.219024 2.462893 1.841074 0.000000 2.610754 3.729526 3.082635 4.207771 2.287499 3.328221 1.096976 3.219008 2.462840 3.974841 4.088965 0.000000 2.531214 3.027490 3.820219 3.550473 2.255797 2.922132 1.099803 2.736282 3.118229 3.035077 3.974963 1.841060 0.000000 4.0654467 0.9687990 0.9191065 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1861 LenP2D= 6658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.34D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -757.469635450345 -757.363953069210 0.105682381135 -757.739418972485 -0.375465903275 -757.742878575319 -0.003459602834 -757.782704835541 -0.039826260223 -757.865770743239 -0.083065907697 -757.867023683559 -0.001252940320 -757.867096524712 -0.000072841153 -757.867154919991 -0.000058395279 -757.867155681712 -0.000000761721 -757.867125248776 0.000030432936 -757.867125361034 -0.000000112258 -757.867125279575 0.000000081459 -757.867125383486 -0.000000103911 -757.867125386446 -0.000000002960 -757.867125386641 -0.000000000195 -757.867125386673 -0.000000000031 -757.867125386675 -0.000000000003 -757.867125386674 0.000000000001 -757.867125387 19 7.569545493011e+02 -2.707463550375e+03 7.321244211184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90959045e-01 -1.33588724e+00 4.12189495e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 8 7 6 6 6 6 1 1 1 1 1 -0.100018870 -0.035162127 0.000032055 0.041164993 0.200048976 -0.000055283 0.150084217 -0.135924257 -0.000002768 -0.074019894 0.046626468 0.000009481 -0.019860279 -0.016458782 -0.000001209 -0.043450402 -0.013980778 0.055999091 -0.043479691 -0.014011799 -0.055966503 0.067669341 -0.046264682 -0.000006025 0.002315875 0.010782716 -0.000006204 0.002662143 0.005800244 -0.005967758 0.007135075 -0.003630477 -0.004885806 0.007135409 -0.003629040 0.004885803 0.002662083 0.005803537 0.005965125 0.200048976 0.055442610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.955099764171 -757.955140110781 -0.000040346610 -757.955123144612 0.000016966168 -757.955140878098 -0.000017733486 -757.955141513868 -0.000000635770 -757.955141778106 -0.000000264238 -757.955141780422 -0.000000002316 -757.955141782373 -0.000000001950 -757.955141782413 -0.000000000040 -757.955141782418 -0.000000000005 -757.955141782 10 7.552633740382e+02 -2.642013491826e+03 7.008420315994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 O O O O O O O O O O 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 -88.305663 -18.791448 -18.787556 -14.052442 -10.014727 -9.987057 -9.987056 -9.986622 -7.898447 -5.918666 -5.917078 -5.914401 -0.988809 -0.901046 -0.875826 -0.828864 -0.689630 -0.686977 -0.581116 -0.533352 -0.500967 -0.459461 -0.436940 -0.424073 -0.421020 -0.404490 -0.388629 -0.335040 -0.329581 -0.328758 -0.268916 -0.264768 -0.259439 -0.255464 -0.118667 -0.096878 -0.057350 -0.039998 -0.036056 -0.017269 0.047877 0.066666 0.076531 0.078584 0.122652 0.132916 0.160481 0.169390 0.202125 0.216489 0.237103 0.242238 0.260470 0.292817 0.299474 0.324671 0.353157 0.361249 0.395735 0.401863 0.431486 0.451169 0.530665 0.538290 0.548363 0.595852 0.613146 0.618007 0.694872 0.701987 0.745539 0.756089 0.763044 0.826223 0.848146 0.854245 0.913143 0.953169 1.003061 1.039393 1.104372 1.135641 1.239172 1.313284 1.385797 1.417375 5.020515 5.066944 5.070934 7.240100 22.366631 22.496451 22.535396 22.581142 31.444023 41.393235 41.396138 191.459182 121.097976 29.119153 29.119342 22.047909 15.958354 15.954987 15.955024 15.949407 18.404603 17.466436 17.471112 17.477677 2.596786 2.859802 2.154188 1.668871 2.124834 1.423221 2.338546 1.271508 1.336423 1.564073 1.050136 2.145940 2.100549 1.427823 1.717711 1.990365 1.493843 1.481237 2.196069 2.265679 2.346984 2.055119 2.883100 2.451742 1.928163 2.254441 2.075711 2.431551 1.551260 1.364114 1.245229 1.788769 1.279480 1.151665 1.549181 1.449025 1.063749 1.836515 1.301408 1.840399 1.327700 2.006971 1.876555 1.926999 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-0.08049 -0.02668 -0.11068 -0.00827 -0.02822 0.04711 0.06130 0.04913 -0.05753 -0.00973 -0.18771 0.10724 0.04034 0.03615 0.01891 -0.03441 0.02251 0.11498 0.02699 -0.05267 0.07234 0.03386 0.31752 0.05529 -0.11617 0.05699 0.93080 -0.17578 -0.49456 -0.93162 -0.11657 0.08788 0.18754 0.23000 -0.00075 -0.01728 -0.00422 0.04936 0.02527 -0.01442 0.00164 -0.00171 -0.00080 -0.00345 0.00018 0.00891 -0.00002 0.00032 -0.00040 -0.00015 -0.00024 -0.00267 0.00283 0.00133 -0.00010 -0.00310 0.00060 -0.00041 -0.00384 -0.00252 0.00048 -0.03379 -0.00021 -0.01316 -0.04160 -0.04448 0.04151 0.00817 0.09099 0.05320 -0.00366 0.03359 0.10217 -0.00022 -0.02679 0.05224 -0.08885 0.07931 -0.05201 -0.10867 0.03467 0.05460 0.20083 -0.10048 0.05399 -0.32454 -0.35176 0.47411 -0.79458 -0.16283 1.29645 -0.63251 -0.86297 0.24431 0.26166 -0.11999 -0.32337 0.31404 -1.83609 -0.30467 -0.23026 -0.34247 -0.95782 0.32066 0.95588 0.55606 -0.11167 -0.27453 0.27761 1.18907 -0.12476 0.05549 0.46810 -0.19564 0.80296 0.71914 0.59198 -0.16492 0.36574 -0.08683 -1.40938 -1.14037 0.45628 -0.30210 -1.45362 1.06323 1.52636 2.04365 -0.11989 -0.68287 0.56433 0.01424 0.03977 0.14629 0.28544 0.01549 -0.09575 0.11931 -0.07966 0.06224 0.01152 -0.03622 0.03198 0.00496 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74107 1.22733 0.97794 1.00613 1.14592 0.58288 1.79639 1.79583 1.79873 0.20965 0.20780 0.20994 0.68687 0.70075 0.71281 0.43158 0.21845 0.56736 1.13290 0.85887 0.98373 1.02098 1.16460 0.87969 1.20328 0.45529 0.32318 0.50248 1.13290 0.85888 0.98176 1.02236 1.13666 0.89481 1.21732 0.44738 0.33392 0.51068 1.16049 0.82957 0.95919 0.75869 1.04074 0.83955 0.81368 0.15540 0.20593 0.21461 1.17426 0.81422 0.72505 0.58437 0.83400 0.95616 0.86173 0.06486 0.12196 0.00580 1.17446 0.81406 0.73404 0.76621 0.73379 0.96202 0.89746 0.10514 0.25219 0.14494 1.17446 0.81406 0.73404 0.76622 0.73371 0.96252 0.89705 0.10516 0.25431 0.14279 1.17462 0.81384 0.78521 0.31667 0.92651 0.80036 0.79032 0.11516 0.21411 0.22055 0.50429 0.17035 0.50218 0.20442 0.50485 0.18855 0.50485 0.18855 0.50218 0.20442 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C H H H H H 0.982574 -0.525009 -0.536670 0.022148 -0.142406 -0.584298 -0.584314 -0.157360 0.325356 0.293393 0.306594 0.306599 0.293394 0.00000 -8.13794234e-01 -4.84406542e-01 3.22469339e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0685 -1.2312 0.0082 2.4072 -84.0554 -58.7285 -47.6949 1.7239 0.0181 0.0604 -20.5625 4.7645 15.7980 1.7239 0.0181 0.0604 -26.5064 -12.4082 0.1112 -34.3821 -10.3330 0.0808 -10.6170 -3.0311 0.0755 0.1378 -1536.0584 -238.3060 -176.7745 9.5050 0.5865 -22.7472 0.2536 0.5130 0.1167 -288.6511 -232.2106 -65.2178 0.2970 0.2250 -6.9080 0 -757.9551418 9.833E-9 4.33E-5 -15.2877119,3.5422579,11.745454,1.2817046,0.0134541,0.044928 C01 [X(C4H5N1O2S1)] -0.8137942 -0.4844065 0.0032247 @ 0.000113140 0.000097359 0.000001575 -0.000011708 -0.000074129 0.000001178 -0.000016600 0.000016293 -0.000000533 -0.000116684 0.000036964 -0.000007315 -0.000014938 0.000029877 -0.000005098 -0.000037426 -0.000048190 0.000013235 -0.000034942 -0.000051882 -0.000017612 0.000136926 0.000004719 0.000015556 -0.000009609 -0.000022434 -0.000001629 -0.000003529 0.000002450 0.000016799 -0.000001692 0.000001456 0.000009337 0.000000356 0.000004022 -0.000010096 -0.000003293 0.000003495 -0.000015398 126.1133 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.2,5.1,6.1,7.1/rA:13SO1O1N1CCCC2HHHHH/rB:s1;s1;;;s1s5;s1s5;s4s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000296719 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H5NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.1133 0 1 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.2,5.1,6.1,7.1/rA:13SO1O1N1CCCC2HHHHH/rB:s1;s1;;;s1s5;s1s5;s4s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10949.inp" -scrdir="/scratch/" chk=000296719-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 000296719 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 16 14 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 (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| 0.000138 0.000048 0.007558 0.002686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.507020e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 427.9529802275 98 224 98 34 34 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.2,5.1,6.1,7.1/rA:13SO1O1N1CCCC2HHHHH/rB:s1;s1;;;s1s5;s1s5;s4s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 1.624823 0.000000 1.630212 2.848642 0.000000 4.946870 5.829097 5.984640 0.000000 2.505197 3.798144 3.329603 2.661566 0.000000 1.989931 3.053979 2.977385 3.590237 1.563485 0.000000 1.989909 3.054044 2.977297 3.590369 1.563480 2.414759 0.000000 3.816536 4.844370 4.793641 1.193101 1.468466 2.541141 2.541120 0.000000 2.976841 4.491187 3.246731 3.200337 1.104092 2.191245 2.191253 2.107869 0.000000 2.531139 3.027289 3.820251 3.550306 2.255766 1.099805 2.922026 2.736294 3.118215 0.000000 2.610841 3.729458 3.082878 4.207550 2.287539 1.096973 3.328270 3.219025 2.462893 1.841074 0.000000 2.610753 3.729525 3.082635 4.207770 2.287499 3.328220 1.096975 3.219008 2.462840 3.974841 4.088964 0.000000 2.531213 3.027490 3.820219 3.550472 2.255797 2.922132 1.099803 2.736282 3.118229 3.035076 3.974963 1.841060 0.000000 C4H5NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.2,5.1,6.1,7.1/rA:13SO1O1N1CCCC2HHHHH/rB:s1;s1;;;s1s5;s1s5;s4s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 4.0654474 0.9687991 0.9191067 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= 1953 NPrTT= 9773 LenC2= 1861 LenP2D= 6658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.34D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -757.518456565370 -757.582999598159 -0.064543032790 -757.515165301838 0.067834296321 -757.139828377312 0.375336924526 -757.139785504318 0.000042872994 -750.733820457509 6.405965046809 -756.948738950382 -6.214918492873 -757.854305998904 -0.905567048522 -757.883915593277 -0.029609594373 -757.913613262545 -0.029697669268 -757.952176671906 -0.038563409361 -757.953580913502 -0.001404241597 -757.955102372478 -0.001521458975 -757.955144375643 -0.000042003165 -757.955146675453 -0.000002299809 -757.955146930421 -0.000000254968 -757.955146940302 -0.000000009881 -757.955146941145 -0.000000000843 -757.955146941214 -0.000000000069 -757.955146941220 -0.000000000006 -757.955146941 20 7.552633814051e+02 -2.642013586542e+03 7.008420779684e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12718838. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.18D-15 2.38D-09 XBig12= 2.78D+02 1.09D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.18D-15 2.38D-09 XBig12= 2.17D+02 3.88D+00. 39 vectors produced by pass 2 Test12= 5.18D-15 2.38D-09 XBig12= 9.70D-01 2.43D-01. 39 vectors produced by pass 3 Test12= 5.18D-15 2.38D-09 XBig12= 1.71D-03 6.02D-03. 32 vectors produced by pass 4 Test12= 5.18D-15 2.38D-09 XBig12= 4.24D-07 1.05D-04. 7 vectors produced by pass 5 Test12= 5.18D-15 2.38D-09 XBig12= 7.06D-11 1.69D-06. 2 vectors produced by pass 6 Test12= 5.18D-15 2.38D-09 XBig12= 2.53D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 197 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.926 2.796 67.360 -0.001 0.000 58.072 242.832 10.434 187.827 -0.005 0.010 104.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT232.200S 2018-04-22T07:43:58.000+02:00 -88.30566 -18.79145 -18.78756 -14.05244 -10.01473 -9.98706 -9.98706 -9.98662 -7.89845 -5.91867 -5.91708 -5.91440 -0.98881 -0.90105 -0.87583 -0.82886 -0.68963 -0.68698 -0.58112 -0.53335 -0.50097 -0.45946 -0.43694 -0.42407 -0.42102 -0.40449 -0.38863 -0.33504 -0.32958 -0.32876 -0.26892 -0.26477 -0.25944 -0.25546 -0.11867 -0.09688 -0.05735 -0.04000 -0.03606 -0.01727 0.04788 0.06666 0.07653 0.07858 0.12265 0.13292 0.16048 0.16940 0.20213 0.21649 0.23711 0.24224 0.26047 0.29282 0.29947 0.32467 0.35316 0.36125 0.39574 0.40187 0.43149 0.45117 0.53066 0.53829 0.54836 0.59585 0.61313 0.61800 0.69487 0.70199 0.74553 0.75609 0.76304 0.82622 0.84814 0.85425 0.91314 0.95317 1.00306 1.03939 1.10437 1.13564 1.23917 1.31328 1.38581 1.41737 5.02052 5.06694 5.07093 7.24010 22.36663 22.49645 22.53540 22.58114 31.44402 41.39324 41.39614 191.45918 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C H H H H H 0.982529 -0.525003 -0.536668 0.022151 -0.142413 -0.584265 -0.584277 -0.157364 0.325346 0.293389 0.306590 0.306594 0.293389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O N C C C C 0.982529 -0.525003 -0.536668 0.022151 0.182934 0.015714 0.015707 -0.157364 0.00000 8.28612299e-01 -4.58617684e-01 -6.23083017e-06 1.06926120e+02 2.79594060e+00 6.73602687e+01 -6.59325244e-04 2.52880920e-04 5.80724106e+01 -6.1491 0.0010 0.0026 0.0032 6.6374 16.5933 53.8984 140.8831 180.3483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.8974 140.8825 180.3443 189.7745 261.9563 266.7565 280.9794 434.1815 503.8430 525.1777 566.4161 567.1993 766.2691 805.4623 831.6564 864.8292 969.3468 984.3655 994.9922 1044.6133 1127.1686 1133.9429 1165.5076 1256.0656 1308.4535 1406.5760 1422.2057 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