Gaussian 09 GINC-KIMIK2027 CBGUSER 000243561 EM64L-G09RevD.01 20-Jan-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 177.54739999999993 0 1 AuxInfo=1/0/N:11,12,8,7,10,9,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:20ClO1NN2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s4s5;s6;s1s5s8;s2s3;s7;s10;s3;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7859.inp" -scrdir="/scratch/" chk=000243561.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 000243561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 7 8 8 10 11 11 11 12 12 12 9 10 6 10 13 6 7 7 9 8 11 9 14 12 15 16 17 18 19 20 1.721 1.2005 1.409 1.4421 1.0245 1.371 1.3677 1.3791 1.3549 1.4208 1.487 1.3971 1.084 1.5038 1.1027 1.1042 1.1029 1.0985 1.1044 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 6 7 3 3 4 4 4 5 6 6 9 1 1 5 2 2 3 7 7 7 15 15 16 10 10 10 18 18 19 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 13 13 7 9 4 8 8 5 11 11 9 14 14 5 8 8 3 12 12 15 16 17 16 17 17 18 19 20 19 20 20 126.6024 115.3152 118.0805 117.9798 116.6368 119.5183 119.1035 121.3669 123.983 118.1095 117.9063 116.1799 122.5009 121.3165 117.118 119.0351 123.8469 123.2594 125.0879 111.6374 111.0118 111.8293 111.2073 107.8421 106.6955 108.0371 112.7672 109.5841 112.7599 106.63 108.1585 106.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 6 6 13 13 7 7 6 6 9 9 7 7 3 3 4 4 4 4 4 5 5 5 6 6 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 6 6 10 10 10 10 6 6 7 7 7 7 9 9 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 4 8 4 8 2 12 2 12 3 8 5 11 4 11 1 8 9 14 9 14 15 16 17 15 16 17 1 5 1 5 18 19 20 18 19 20 -11.0497 170.1523 169.4728 -9.3252 -9.1475 172.2082 170.3171 -8.3271 -179.7693 -0.9993 0.7547 -179.6328 -0.1476 -179.7609 179.8139 -0.2291 179.425 -1.1697 0.65 -179.9447 -114.3061 6.1867 127.0644 65.3304 -174.1768 -53.2991 179.9406 -0.0157 0.5277 -179.4286 122.2434 3.6401 -114.8961 -59.142 -177.7454 63.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3905 LenP2D= 13323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00077 0.00778 0.01118 0.01358 0.01913 0.01980 0.02102 0.02184 0.02372 0.02577 0.03532 0.03753 0.07137 0.07305 0.07478 0.07601 0.13525 0.14911 0.15401 0.15974 0.16064 0.16209 0.16240 0.16381 0.16419 0.19938 0.22593 0.23832 0.24398 0.25007 0.25213 0.25699 0.27663 0.31036 0.31978 0.33107 0.33282 0.33373 0.33478 0.33780 0.33886 0.34211 0.35992 0.38427 0.41247 0.43507 0.43707 0.44581 0.46328 0.49506 0.50445 0.52716 0.92795 RFO step: Lambda=-2.14398026D-08. 1 2 3 0.00192252 0.00000342 0.00000000 0.00000331 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.45345 2.36302 2.65595 2.69268 1.93385 2.57989 2.57805 2.60425 2.53266 2.69815 2.84300 2.65242 2.06477 2.89486 2.08705 2.07709 2.08778 2.09044 2.07709 2.08976 2.27550 2.00037 2.00731 2.04705 2.02703 2.09295 2.06275 2.12749 2.17935 2.05918 2.04465 2.01122 2.14528 2.12669 2.04735 2.06161 2.17422 2.17860 2.15422 1.95032 1.92409 1.91903 1.92291 1.91866 1.86383 1.91463 1.93260 1.89440 1.95332 1.89395 1.88811 1.90042 -0.02608 3.11801 3.11742 -0.02166 -0.01683 3.11620 3.12284 -0.02732 -3.14106 -0.00206 0.00226 -3.13868 -0.00077 3.14018 3.14091 -0.00101 3.13954 -0.00322 0.00051 3.14093 -2.14164 -0.02351 2.08882 1.00055 3.11868 -1.05217 -3.14081 0.00111 0.00194 -3.13933 1.94050 -0.13672 -2.23453 -1.19267 3.01329 0.91549 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00008 0.00000 0.00013 -0.00009 0.00011 0.00001 -0.00007 0.00008 -0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00008 -0.00003 -0.00002 -0.00001 -0.00012 0.00015 -0.00003 0.00002 -0.00012 -0.00008 0.00014 -0.00006 0.00005 0.00002 -0.00007 0.00003 -0.00001 -0.00001 -0.00006 -0.00002 0.00008 0.00001 -0.00002 0.00001 -0.00016 0.00002 -0.00001 -0.00025 0.00011 0.00030 0.00019 -0.00001 -0.00028 0.00012 0.00008 -0.00008 0.00071 0.00064 0.00062 0.00056 0.00045 0.00068 0.00053 0.00077 -0.00004 0.00003 -0.00006 -0.00025 0.00003 0.00022 0.00000 0.00002 0.00008 0.00011 0.00001 0.00004 0.00391 0.00350 0.00388 0.00373 0.00332 0.00370 -0.00002 -0.00004 -0.00005 -0.00007 0.00364 0.00339 0.00368 0.00341 0.00316 0.00344 0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00006 -0.00007 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00007 0.00004 0.00001 -0.00003 -0.00005 -0.00008 -0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00004 0.00001 0.00003 0.00003 0.00001 0.00000 0.00016 0.00015 0.00017 0.00019 0.00018 0.00020 -0.00004 -0.00001 -0.00003 -0.00001 -0.00073 -0.00069 -0.00072 -0.00069 -0.00065 -0.00069 0.00004 -0.00002 -0.00009 0.00010 0.00000 0.00016 -0.00015 0.00017 0.00000 -0.00007 0.00009 -0.00003 -0.00004 -0.00001 0.00003 0.00001 -0.00008 -0.00003 -0.00002 -0.00002 0.00001 0.00009 -0.00010 0.00004 -0.00016 -0.00004 0.00013 -0.00009 0.00007 0.00005 -0.00012 0.00003 0.00001 -0.00005 -0.00006 -0.00005 0.00011 0.00005 -0.00002 -0.00003 -0.00017 0.00002 -0.00002 -0.00026 0.00012 0.00032 0.00017 -0.00002 -0.00025 0.00009 0.00008 -0.00007 0.00072 0.00063 0.00069 0.00059 0.00045 0.00065 0.00048 0.00068 -0.00007 0.00003 -0.00005 -0.00021 0.00002 0.00018 0.00004 0.00003 0.00012 0.00014 0.00002 0.00005 0.00407 0.00365 0.00404 0.00392 0.00350 0.00389 -0.00006 -0.00005 -0.00009 -0.00008 0.00291 0.00271 0.00296 0.00271 0.00251 0.00276 3.45349 2.36301 2.65586 2.69278 1.93386 2.58005 2.57790 2.60443 2.53266 2.69808 2.84309 2.65239 2.06474 2.89485 2.08708 2.07710 2.08769 2.09041 2.07707 2.08975 2.27551 2.00046 2.00721 2.04709 2.02687 2.09291 2.06287 2.12740 2.17942 2.05923 2.04453 2.01125 2.14529 2.12664 2.04729 2.06156 2.17433 2.17866 2.15420 1.95029 1.92393 1.91905 1.92288 1.91840 1.86395 1.91495 1.93277 1.89438 1.95307 1.89404 1.88819 1.90036 -0.02536 3.11864 3.11811 -0.02107 -0.01638 3.11685 3.12332 -0.02663 -3.14113 -0.00204 0.00222 -3.13889 -0.00075 3.14036 3.14096 -0.00097 3.13966 -0.00307 0.00052 3.14098 -2.13756 -0.01986 2.09287 1.00448 3.12218 -1.04828 -3.14087 0.00106 0.00185 -3.13940 1.94341 -0.13402 -2.23157 -1.18995 3.01580 0.91825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.008253 0.001923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.824278e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 5 6 7 8 8 10 11 11 11 12 12 12 9 10 6 10 13 6 7 7 9 8 11 9 14 12 15 16 17 18 19 20 1.8275 1.2505 1.4055 1.4249 1.0234 1.3652 1.3642 1.3781 1.3402 1.4278 1.5045 1.4036 1.0926 1.5319 1.1044 1.0992 1.1048 1.1062 1.0992 1.1059 -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 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 6 6 10 6 7 3 3 4 4 4 5 6 6 9 1 1 5 2 2 3 7 7 7 15 15 16 10 10 10 18 18 19 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 13 13 7 9 4 8 8 5 11 11 9 14 14 5 8 8 3 12 12 15 16 17 16 17 17 18 19 20 19 20 20 130.3766 114.6127 115.0106 117.2873 116.1402 119.917 118.1866 121.8963 124.8677 117.9823 117.15 115.2344 122.9154 121.8502 117.3044 118.1217 124.5739 124.8248 123.4279 111.7454 110.2425 109.9525 110.1744 109.9313 106.7895 109.7002 110.7297 108.5409 111.9168 108.5151 108.1808 108.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 13 6 6 13 13 7 7 6 6 9 9 7 7 3 3 4 4 4 4 4 5 5 5 6 6 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 6 6 6 6 10 10 10 10 6 6 7 7 7 7 9 9 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 4 8 4 8 2 12 2 12 3 8 5 11 4 11 1 8 9 14 9 14 15 16 17 15 16 17 1 5 1 5 18 19 20 18 19 -1.4945 178.6489 178.6153 -1.2413 -0.9643 178.5449 178.9255 -1.5653 -179.9693 -0.1182 0.1298 -179.8331 -0.0439 179.9192 179.9611 -0.0576 179.8825 -0.1843 0.0289 179.9621 -122.7067 -1.3469 119.6808 57.3275 178.6873 -60.285 -179.955 0.0638 0.1111 -179.8701 111.1823 -7.8337 -128.0289 -68.3349 172.649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 177.54739999999993 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97468 1.00943 1.09470 0.90856 1.79129 1.79571 1.80164 0.22756 0.22724 0.22748 0.78512 0.84089 0.90847 0.68785 0.77156 0.94638 1.13247 0.85918 0.98031 0.82781 1.33894 1.07894 0.98801 0.40520 0.19107 0.33044 1.15919 0.83107 0.82543 0.75378 0.96058 0.98384 1.16349 0.12002 0.16247 0.48608 1.15974 0.83027 0.89026 0.74033 1.06128 1.01230 0.86006 0.10841 0.06213 0.28757 1.15974 0.83032 0.88703 0.73747 1.12619 0.93706 0.87115 0.23220 -0.08928 0.28504 1.17442 0.81418 0.78011 0.23470 0.86445 0.90242 0.77786 -0.03014 0.00705 0.18675 1.17453 0.81413 0.79014 0.33494 0.84400 0.93603 0.73220 0.18834 -0.04603 0.21025 1.17425 0.81414 0.74569 0.48752 0.89317 0.93906 0.82882 -0.02258 0.21616 0.25258 1.17437 0.81408 0.76982 0.50122 0.88405 0.88377 0.80796 0.09720 0.01209 0.23183 1.17454 0.81415 0.79758 0.21965 0.87852 0.86907 0.74585 0.08409 0.05541 0.13726 1.17415 0.81431 0.72719 0.70695 0.95469 0.86558 0.93249 0.22436 0.14285 0.20828 1.17415 0.81429 0.72532 0.71951 0.89753 0.93017 0.93080 0.18478 0.23502 0.20735 0.49514 0.18859 0.51281 0.23391 0.50493 0.25272 0.50438 0.23460 0.50469 0.25151 0.50675 0.24707 0.50304 0.22826 0.50697 0.24916 -2.8295 -3.8325 -0.7979 4.8302 -79.6086 -69.4661 -77.1249 13.5555 2.1560 -1.1091 -4.2087 5.9338 -1.7250 13.5555 2.1560 -1.1091 -133.6806 39.8738 -10.6752 -14.9623 -10.2634 -8.9122 -20.4568 15.2774 -5.0517 2.9509 -2748.8541 -970.8197 -99.8907 153.2463 40.5773 132.4621 -1.4900 25.6017 1.0428 -630.4925 -479.7963 -189.9046 -9.7892 10.7283 38.4170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54739999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:20ClO1NN2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s4s5;s6;s1s5s8;s2s3;s7;s10;s3;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.123392 0.000000 5.210549 2.372559 0.000000 4.577199 2.911117 2.398566 0.000000 2.717157 5.329080 4.184553 2.431046 0.000000 4.084992 3.049849 1.405470 1.365218 2.779207 0.000000 3.993182 4.219848 3.626678 1.364246 1.378112 2.330819 0.000000 2.779901 4.452255 2.430987 2.441792 2.429253 1.427800 2.745087 0.000000 1.827486 5.366853 3.678141 2.749769 1.340227 2.391120 2.307130 1.403598 0.000000 6.581866 1.250457 1.424905 3.011165 5.231004 2.569121 4.372481 3.809355 4.955930 0.000000 5.171181 4.821175 4.858303 2.459785 2.460639 3.705345 1.504450 4.249465 3.675647 5.307826 0.000000 7.579042 2.453747 2.448354 4.499093 6.590018 3.826734 5.847030 4.825311 6.121485 1.531896 6.835927 0.000000 5.181715 3.229675 1.023352 3.283291 4.694754 2.054419 4.384619 2.527587 3.916242 2.076198 5.721623 2.475405 0.000000 2.922637 4.997713 2.704588 3.440137 3.411616 2.219893 3.837592 1.092631 2.186894 4.125227 5.341881 4.829471 2.358878 0.000000 5.304103 5.578597 5.544591 3.202865 2.744624 4.355260 2.152414 4.743019 4.005256 6.042277 1.104421 7.549090 6.363966 5.811884 0.000000 6.083833 4.235064 4.798723 2.525600 3.375857 3.887944 2.144777 4.745764 4.450680 4.946528 1.099150 6.467269 5.757145 5.821251 1.804304 0.000000 5.327055 5.520783 5.522738 3.184756 2.764116 4.340348 2.151843 4.740727 4.017257 6.004679 1.104805 7.523957 6.351033 5.809024 1.773484 1.802064 0.000000 7.670216 3.124733 2.796455 4.907433 6.865388 4.137261 6.212844 4.993961 6.311406 2.184046 7.256430 1.106214 2.623721 4.887262 7.845251 6.938607 8.041279 0.000000 8.570116 2.574212 3.373158 5.133896 7.378844 4.679107 6.497741 5.796483 7.037455 2.150734 7.317614 1.099150 3.543361 5.881037 8.055955 6.801480 7.992461 1.789991 0.000000 7.509152 3.224331 2.694975 4.916111 6.809320 4.061301 6.211629 4.848696 6.196166 2.198697 7.307584 1.105856 2.417515 4.677626 8.084985 7.037599 7.889148 1.791651 1.793862 0.000000 1.3578903 0.4393926 0.3334081 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3896 LenP2D= 13265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -970.057196937226 -969.882000884644 0.175196052582 -970.246480019908 -0.364479135264 -970.298729417746 -0.052249397839 -970.341188322104 -0.042458904358 -970.346133487705 -0.004945165600 -970.346382127340 -0.000248639635 -970.346434068447 -0.000051941107 -970.346442918845 -0.000008850398 -970.346457654831 -0.000014735986 -970.346456331275 0.000001323556 -970.346458016095 -0.000001684821 -970.346458002303 0.000000013793 -970.346458026075 -0.000000023772 -970.346458027581 -0.000000001506 -970.346458027697 -0.000000000116 -970.346458027697 0.000000000001 -970.346458027696 0.000000000001 -970.346458028 18 9.671531855345e+02 -3.769894665577e+03 1.089282453771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11319239e+00 -1.50783016e+00 -3.13928328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.034141998 -0.027268466 0.000599990 -0.002698238 0.072420632 0.019986215 0.004362503 0.005093737 -0.001155398 -0.001872041 -0.000456686 -0.000366391 -0.000494242 0.002479217 0.000332467 0.000213656 0.004788903 -0.000240331 -0.004827489 -0.018568001 0.001078685 -0.005563795 0.001255871 0.000438598 -0.023597663 0.032037179 -0.001523421 0.012132864 -0.067843193 -0.016245156 -0.000618751 0.015195256 0.000803638 -0.020295320 -0.000917867 -0.002636713 -0.002063058 0.002018425 -0.000022560 -0.001239294 -0.006352172 0.000415001 0.002006055 -0.000872351 -0.001539777 0.000145005 -0.004865117 -0.000388092 0.002012648 -0.001710316 0.000329146 0.002818585 -0.002671482 -0.003905795 0.003127541 0.000776055 0.000778161 0.002309036 -0.004539625 0.003261732 0.072420632 0.016052051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.355919877955 -970.355978033956 -0.000058156001 -970.356003571953 -0.000025537997 -970.356001227848 0.000002344105 -970.356003943173 -0.000002715324 -970.356003933096 0.000000010077 -970.356003993888 -0.000000060792 -970.356003994738 -0.000000000851 -970.356003994943 -0.000000000205 -970.356003994971 -0.000000000028 -970.356003994955 0.000000000016 -970.356003995 11 9.667772620372e+02 -3.752233997118e+03 1.080596801267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.713188 -18.758780 -14.067953 -14.022744 -14.017542 -10.030555 -10.020016 -10.016964 -9.997423 -9.948336 -9.921085 -9.895924 -9.192174 -7.017924 -7.004577 -7.003572 -0.975032 -0.940269 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22399 0.97496 1.00985 1.09406 0.91615 1.79101 1.79437 1.80179 0.22815 0.22786 0.22783 0.77454 0.81742 0.90608 0.73507 0.79020 0.96827 1.13256 0.85912 0.98246 0.85274 1.33588 1.04937 0.98162 0.42216 0.20169 0.35667 1.15918 0.83108 0.82703 0.74452 0.96467 0.98646 1.16320 0.10423 0.15387 0.48453 1.15975 0.83025 0.89196 0.73920 1.05299 1.02062 0.86114 0.09109 0.06618 0.28344 1.15972 0.83033 0.88744 0.73300 1.12430 0.94396 0.87452 0.22767 -0.10938 0.28333 1.17442 0.81418 0.78114 0.23160 0.86072 0.90538 0.78103 -0.02534 0.01126 0.18662 1.17454 0.81412 0.78996 0.34344 0.84424 0.93349 0.73020 0.18724 -0.03589 0.20941 1.17428 0.81416 0.74628 0.49771 0.88726 0.93665 0.82619 -0.03329 0.21036 0.25281 1.17447 0.81408 0.76333 0.54286 0.85834 0.87026 0.79482 0.09996 0.01095 0.22541 1.17461 0.81419 0.79636 0.24665 0.86130 0.87267 0.72442 0.09910 0.03945 0.15838 1.17417 0.81431 0.72781 0.70966 0.95539 0.85748 0.93152 0.21862 0.14076 0.20651 1.17419 0.81430 0.72517 0.72714 0.89613 0.91675 0.92664 0.19277 0.22162 0.20456 0.49678 0.18264 0.50804 0.23875 0.50414 0.25357 0.50618 0.23339 0.50394 0.25346 0.50361 0.25044 0.50444 0.22192 0.50558 0.26184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N N C C C C C C C H H H H H H H H -0.025462 -0.174267 -0.418769 0.003383 0.045113 0.278981 0.009244 -0.312404 -0.154473 0.212880 -0.736243 -0.799259 0.320572 0.253213 0.242292 0.260432 0.242603 0.245947 0.273636 0.232583 0.00000 -1.04774647e+00 -1.49884010e+00 -4.52547648e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6631 -3.8097 -0.1150 4.6496 -82.6141 -71.0638 -76.8397 16.4084 0.5700 -0.2557 -5.7749 5.7754 -0.0005 16.4084 0.5700 -0.2557 -126.8073 38.7709 0.1013 -13.6847 -9.9657 -0.4919 -21.0737 15.6457 0.0606 0.4612 -2861.5715 -1023.8024 -90.3824 194.5754 20.7274 148.6305 -4.5071 19.7468 -2.2064 -662.4973 -486.8184 -194.6969 -1.7751 6.2370 41.3252 0 -970.356004 5.855E-9 2.393E-5 -4.2934965,4.2938768,-0.0003803,12.1992659,0.4237665,-0.1901024 C01 [X(C7H8Cl1N3O1)] -1.0477465 -1.4988401 -0.0452548 @ -0.000005680 0.000007867 0.000001574 -0.000012524 0.000000716 -0.000005072 0.000048970 0.000005479 0.000001027 0.000053995 0.000058294 -0.000011540 0.000064792 -0.000007091 0.000000092 -0.000040951 -0.000079410 0.000002340 -0.000078165 -0.000021427 0.000003851 0.000015631 0.000010082 0.000000334 -0.000042252 -0.000016552 0.000005333 -0.000005306 0.000002307 0.000001450 0.000018985 0.000043821 0.000012709 -0.000016766 -0.000009105 0.000000608 -0.000011731 -0.000000731 0.000001027 0.000004514 0.000012119 -0.000000357 -0.000008422 -0.000009172 -0.000004665 -0.000001673 -0.000002162 -0.000002533 0.000000224 -0.000013589 -0.000008220 0.000004530 0.000012660 0.000003833 0.000008207 -0.000001856 0.000002386 0.000003621 0.000007751 -0.000004176 177.54739999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:20ClO1NN2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s4s5;s6;s1s5s8;s2s3;s7;s10;s3;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000243561 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54739999999993 0 1 AuxInfo=1/0/N:11,12,8,7,10,9,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:20ClO1NN2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s4s5;s6;s1s5s8;s2s3;s7;s10;s3;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8744.inp" -scrdir="/scratch/" chk=000243561-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 000243561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000123 0.000040 0.136193 0.038182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.370682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.5039089940 144 332 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54739999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:20ClO1NN2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s4s5;s6;s1s5s8;s2s3;s7;s10;s3;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.123392 0.000000 5.210549 2.372558 0.000000 4.577199 2.911118 2.398566 0.000000 2.717157 5.329080 4.184553 2.431046 0.000000 4.084993 3.049849 1.405469 1.365219 2.779207 0.000000 3.993182 4.219849 3.626678 1.364246 1.378111 2.330819 0.000000 2.779901 4.452256 2.430987 2.441792 2.429254 1.427801 2.745088 0.000000 1.827487 5.366853 3.678142 2.749769 1.340226 2.391120 2.307129 1.403599 0.000000 6.581867 1.250457 1.424905 3.011166 5.231004 2.569121 4.372482 3.809356 4.955931 0.000000 5.171182 4.821175 4.858303 2.459784 2.460639 3.705345 1.504450 4.249466 3.675646 5.307826 0.000000 7.579042 2.453747 2.448354 4.499094 6.590017 3.826733 5.847030 4.825310 6.121485 1.531896 6.835926 0.000000 5.181716 3.229675 1.023352 3.283291 4.694754 2.054419 4.384620 2.527587 3.916243 2.076198 5.721623 2.475404 0.000000 2.922637 4.997714 2.704588 3.440138 3.411616 2.219893 3.837592 1.092630 2.186895 4.125227 5.341881 4.829471 2.358878 0.000000 5.304102 5.578596 5.544591 3.202864 2.744623 4.355260 2.152413 4.743019 4.005256 6.042277 1.104421 7.549089 6.363965 5.811884 0.000000 6.083833 4.235065 4.798723 2.525600 3.375857 3.887945 2.144777 4.745765 4.450679 4.946528 1.099150 6.467269 5.757145 5.821251 1.804304 0.000000 5.327055 5.520783 5.522738 3.184756 2.764116 4.340348 2.151843 4.740727 4.017257 6.004679 1.104805 7.523957 6.351034 5.809025 1.773484 1.802064 0.000000 7.670216 3.124734 2.796455 4.907433 6.865388 4.137260 6.212844 4.993961 6.311406 2.184046 7.256430 1.106214 2.623721 4.887262 7.845251 6.938607 8.041279 0.000000 8.570116 2.574211 3.373158 5.133897 7.378843 4.679107 6.497741 5.796483 7.037456 2.150734 7.317614 1.099151 3.543361 5.881037 8.055954 6.801480 7.992461 1.789992 0.000000 7.509152 3.224331 2.694975 4.916111 6.809320 4.061301 6.211629 4.848696 6.196166 2.198697 7.307584 1.105855 2.417514 4.677626 8.084985 7.037599 7.889148 1.791651 1.793862 0.000000 C7H8ClN3O 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 0 177.54739999999993 AuxInfo=1/0/N:11,12,8,7,10,9,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:20ClO1NN2N2C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s4s5;s6;s1s5s8;s2s3;s7;s10;s3;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.3578902 0.4393926 0.3334081 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= 4278 NPrTT= 21596 LenC2= 3896 LenP2D= 13265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -970.068731850460 -969.373908503009 0.694823347451 -969.962792835716 -0.588884332707 -970.289493434999 -0.326700599283 -970.316345507030 -0.026852072031 -970.352639562733 -0.036294055703 -970.355197453499 -0.002557890766 -970.355766596747 -0.000569143248 -970.355828547238 -0.000061950490 -970.355830058158 -0.000001510921 -970.355831249299 -0.000001191140 -970.355959913035 -0.000128663737 -970.355960038924 -0.000000125889 -970.355959966320 0.000000072604 -970.355960140346 -0.000000174026 -970.355960153690 -0.000000013344 -970.355960154474 -0.000000000784 -970.355960154533 -0.000000000058 -970.355960154547 -0.000000000014 -970.355960154535 0.000000000012 -970.355960155 20 9.667772804149e+02 -3.752234081146e+03 1.080596931582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 3.28D+02 1.35D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.18D+02 2.22D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 4.91D-01 9.97D-02. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 6.84D-04 6.09D-03. 46 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.98D-07 4.61D-05. 11 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.69D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 4.36D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.051 3.443 126.645 0.140 -0.359 53.237 290.631 24.728 253.383 -0.245 -1.224 81.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628.200S 2018-01-20T17:11:10.000+01:00 -100.71318 -18.75878 -14.06796 -14.02275 -14.01754 -10.03055 -10.02002 -10.01696 -9.99742 -9.94834 -9.92109 -9.89592 -9.19217 -7.01792 -7.00457 -7.00357 -0.97503 -0.94027 -0.89142 -0.83918 -0.78464 -0.73963 -0.69586 -0.67562 -0.61776 -0.58681 -0.55621 -0.50820 -0.48440 -0.45522 -0.43978 -0.43313 -0.41506 -0.41056 -0.37905 -0.37382 -0.37289 -0.36259 -0.35650 -0.34939 -0.32348 -0.29343 -0.27963 -0.26505 -0.25997 -0.23930 -0.23419 -0.20458 -0.08979 -0.08072 -0.03225 -0.02783 0.02405 0.05715 0.08172 0.10071 0.10746 0.11553 0.13037 0.14600 0.15316 0.15474 0.16706 0.18148 0.18241 0.18942 0.20658 0.21632 0.22768 0.24193 0.24662 0.25880 0.26676 0.27574 0.28667 0.29217 0.31609 0.32262 0.32394 0.34453 0.35376 0.36676 0.36833 0.38231 0.38921 0.40870 0.41773 0.44995 0.46597 0.48797 0.51080 0.52990 0.55397 0.56112 0.58655 0.59789 0.63140 0.65138 0.65788 0.67302 0.68704 0.69705 0.71846 0.75144 0.76241 0.78206 0.80484 0.81557 0.84849 0.87027 0.89347 0.93529 0.96261 0.99456 1.01565 1.03752 1.05283 1.06270 1.07655 1.10424 1.14398 1.21428 1.24973 1.29337 1.33813 1.39908 1.47403 1.64046 5.86581 5.88868 5.89863 8.81303 22.32248 22.38720 22.43469 22.47483 22.59026 22.62629 22.65627 31.45224 31.49845 31.53576 41.52041 217.71694 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 Cl O N N N C C C C C C C H H H H H H H H -0.025485 -0.174349 -0.418770 0.003231 0.044957 0.278921 0.009596 -0.312526 -0.154365 0.213107 -0.736279 -0.799285 0.320568 0.253204 0.242283 0.260444 0.242596 0.245941 0.273634 0.232575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N N C C C C C C C -0.025485 -0.174349 -0.098202 0.003231 0.044957 0.278921 0.009596 -0.059323 -0.154365 0.213107 0.009045 -0.047135 0.00000 8.67904106e-01 -1.60953946e+00 5.31622303e-02 1.64050898e+02 3.44334603e+00 1.26645065e+02 1.40096061e-01 -3.58787077e-01 5.32372724e+01 -30.0653 -7.4807 -3.8764 -0.0022 -0.0020 -0.0019 2.3812 16.0314 41.8929 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 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