Gaussian 09 GINC-KIMIK2069 CBGUSER 000206611 EM64L-G09RevD.01 14-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 107.4759 0 1 AuxInfo=1/0/N:6,1,4,5,2,3/E:(5,6)/CRV:5.1,6.1/rA:9ClO1O1NNCHHH/rB:;;s1;s2s3s4;s4;s6;s6;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2236.inp" -scrdir="/scratch/" chk=000206611.chk nprocshared=4 mem=3GB #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 000206611 1 2 3 4 5 6 7 8 9 35 16 16 14 14 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 1 1 1 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 1 2 3 4 4 6 6 6 4 5 5 5 6 7 8 9 1.7254 1.2142 1.2086 1.4387 1.4862 1.1022 1.1074 1.1103 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 1 1 5 2 2 3 4 4 4 7 7 8 4 4 4 5 5 5 6 6 6 6 6 6 5 6 6 3 4 4 7 8 9 8 9 9 113.6066 111.3961 116.0188 128.7337 114.5252 116.4488 114.4203 107.8581 109.349 108.7937 108.5833 107.6308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 1 1 1 5 5 5 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 2 3 2 3 7 8 9 7 8 9 -164.206 21.4544 -33.183 152.4774 56.5856 -64.6134 178.6173 -75.471 163.33 46.5606 estimate D2E/DX2|estimate D2E/DX2|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 40 100 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 9 9 9 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= 1081 NPrTT= 5387 LenC2= 1043 LenP2D= 3865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00790 0.02653 0.07132 0.07814 0.11184 0.15470 0.16091 0.16345 0.16871 0.20271 0.24336 0.25752 0.27129 0.32719 0.32899 0.33487 0.34026 0.42246 0.82809 0.99161 RFO step: Lambda=-1.41706437D-06. 1 2 3 0.00338536 0.00000761 0.00000000 0.00000746 0.00000218 0.00000218 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.50619 2.43295 2.39943 2.81472 2.81655 2.08928 2.07894 2.07848 1.94793 1.95388 2.00435 2.23406 1.97781 2.06508 1.97108 1.85871 1.87519 1.92533 1.91962 1.91197 -2.81922 0.43257 -0.57150 2.68028 1.13824 -0.97759 -3.02504 -1.10651 3.06085 1.01340 -0.00016 -0.00020 0.00006 0.00072 -0.00004 0.00002 0.00001 -0.00005 -0.00010 0.00010 -0.00002 0.00009 0.00002 -0.00012 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00004 -0.00003 0.00005 0.00003 0.00004 -0.00083 -0.00100 -0.00085 0.00142 0.00015 0.00002 -0.00005 -0.00008 -0.00020 0.00065 -0.00068 0.00107 -0.00059 -0.00061 -0.00013 -0.00013 -0.00006 0.00021 0.00022 -0.00013 0.00025 0.00131 0.00040 0.00146 0.00346 0.00337 0.00362 0.00373 0.00364 0.00388 0.00025 0.00003 0.00016 0.00217 0.00005 0.00002 0.00006 -0.00011 -0.00123 -0.00037 -0.00080 0.00000 0.00025 -0.00027 0.00038 -0.00001 -0.00030 -0.00005 -0.00005 0.00001 0.00081 0.00098 -0.00153 -0.00137 0.00074 0.00057 0.00071 0.00352 0.00335 0.00349 -0.00058 -0.00097 -0.00069 0.00358 0.00020 0.00005 0.00001 -0.00019 -0.00142 0.00028 -0.00148 0.00107 -0.00034 -0.00088 0.00025 -0.00013 -0.00036 0.00016 0.00017 -0.00012 0.00106 0.00229 -0.00113 0.00009 0.00420 0.00394 0.00432 0.00725 0.00699 0.00737 3.50561 2.43199 2.39874 2.81830 2.81675 2.08932 2.07895 2.07829 1.94652 1.95416 2.00287 2.23513 1.97747 2.06420 1.97133 1.85858 1.87483 1.92550 1.91979 1.91185 -2.81816 0.43485 -0.57263 2.68038 1.14244 -0.97365 -3.02071 -1.09926 3.06784 1.02077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000720 0.000148 0.009309 0.003386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.894897e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 4 6 6 6 4 5 5 5 6 7 8 9 1.8554 1.2875 1.2697 1.4895 1.4905 1.1056 1.1001 1.0999 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 5 2 2 3 4 4 4 7 7 8 4 4 4 5 5 5 6 6 6 6 6 6 5 6 6 3 4 4 7 8 9 8 9 9 111.6084 111.9492 114.841 128.0023 113.3201 118.3202 112.9344 106.4962 107.4402 110.3136 109.986 109.5478 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 6 6 1 1 1 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 2 3 2 3 7 8 9 7 8 -161.5292 24.7843 -32.7445 153.569 65.2161 -56.0117 -173.3218 -63.3986 175.3736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 107.4759 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1.06707 1.10411 1.27633 1.58964 1.75579 5.81778 5.85213 5.86349 8.55343 22.49161 31.14227 31.37368 41.45010 41.56675 217.42019 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 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 -100.75680 -18.81910 -18.81792 -14.25942 -14.11972 -9.96397 -9.23595 -7.06506 -7.04628 -7.04586 -1.20900 -1.03932 -0.94797 -0.77781 -0.70404 -0.56074 -0.53508 -0.51792 -0.48556 -0.44823 -0.42366 -0.39534 -0.34047 -0.31913 -0.29918 -0.29409 -0.25994 -0.24476 -0.11296 -0.08854 0.03464 0.07158 0.10222 0.14065 0.15185 0.19010 0.21217 0.23406 0.26952 0.32245 0.39501 0.41860 0.45195 0.49187 0.52009 0.53143 0.55606 0.59340 0.62315 0.64218 0.65592 0.67113 0.73258 0.74763 0.80793 0.82893 0.91169 0.93493 1.02212 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-0.02362 -0.00253 -0.00740 -0.02188 0.03854 0.02462 0.00730 0.01241 0.00406 -0.00131 0.00726 0.00007 -0.00018 -0.00008 -0.00020 -0.00028 0.00386 0.00223 -0.00044 -0.00097 -0.00096 0.00033 -0.00083 -0.00900 0.00649 0.00761 -0.03574 0.01154 0.03369 0.01557 0.02477 0.04044 0.12284 -0.06341 -0.11740 0.03440 -0.01937 -0.01833 -0.00190 -0.00348 0.05345 0.23155 -0.14888 -1.19369 -1.83579 -0.75414 -0.28659 -0.32369 -0.17375 -0.32474 0.25749 -0.01326 -0.09090 -0.33645 -0.38069 -0.05136 0.10426 -0.11098 0.15953 0.22479 -0.72406 -0.57396 0.03405 -0.40307 -0.52953 -0.06960 -1.07250 -0.91112 -0.25916 -0.19845 2.46179 -0.51927 -0.22830 0.09090 0.04984 0.04033 0.06268 0.11763 -0.14978 -0.17382 0.01952 0.01983 0.01172 0.00140 -0.03021 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 O 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 H 1S 2S 8 H 1S 2S 9 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 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 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74390 1.22394 0.97480 1.01121 1.11593 0.88364 1.79196 1.79142 1.80289 0.22795 0.22805 0.22741 0.79070 0.78342 0.92572 0.68895 0.66160 0.92029 1.13261 0.85891 0.98558 0.89761 1.15890 1.09210 1.09999 0.31086 0.26732 0.36566 1.13262 0.85889 0.98745 0.89034 1.33493 0.93859 1.07679 0.39704 0.18053 0.35310 1.15975 0.83040 0.86667 0.84643 0.79424 0.89502 1.21817 0.10554 0.14335 0.44227 1.15955 0.83073 0.92326 0.40922 0.97683 0.98445 1.01545 0.14718 0.07735 0.27829 1.17426 0.81442 0.73762 0.68925 0.96177 0.77262 0.94993 0.20355 0.07178 0.19807 0.50839 0.24037 0.50464 0.23616 0.49897 0.22046 -2.9478 -2.1871 -0.8327 3.7639 -43.0320 -40.6905 -40.6172 1.6159 0.9495 0.4961 -1.5854 0.7561 0.8294 1.6159 0.9495 0.4961 29.4110 -20.1791 2.9713 4.0324 -3.5491 1.0677 14.8783 -4.1171 1.1288 1.0371 -446.7586 -298.2164 -50.4912 23.5827 -15.0533 19.0824 1.7276 -13.2317 5.9630 -120.0848 -82.0053 -59.0414 -1.6327 -2.7170 8.8840 0 0 0 0 0 0 0 0 0 107.4759 AuxInfo=1/0/N:6,1,4,5,2,3/E:(5,6)/CRV:5.1,6.1/rA:9ClO1O1NNCHHH/rB:;;s1;s2s3s4;s4;s6;s6;s6;/rC:;;;;;;;;; 0.000000 3.929072 0.000000 2.902616 2.298419 0.000000 1.855397 2.322587 2.371742 0.000000 2.774257 1.287464 1.269722 1.489486 0.000000 2.780516 2.725689 3.629568 1.490455 2.511032 0.000000 3.060455 3.001877 3.868685 2.174410 2.849299 1.105598 0.000000 2.876881 3.757168 4.429897 2.088762 3.417604 1.100129 1.810284 0.000000 3.737375 2.442098 3.973650 2.100917 2.722071 1.099885 1.806474 1.797153 0.000000 4.4165798 2.3846542 1.5885239 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1081 NPrTT= 5387 LenC2= 1041 LenP2D= 3823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -759.047179055257 -758.417611390345 0.629567664912 -758.904715690484 -0.487104300138 -759.099002065853 -0.194286375369 -759.209974888029 -0.110972822176 -759.262570529530 -0.052595641502 -759.311902985276 -0.049332455746 -759.314132648748 -0.002229663472 -759.314889159876 -0.000756511128 -759.314902102998 -0.000012943122 -759.314902958494 -0.000000855495 -759.315016326487 -0.000113367993 -759.315016330015 -0.000000003528 -759.315016046921 0.000000283094 -759.315016403345 -0.000000356425 -759.315016416392 -0.000000013046 -759.315016416639 -0.000000000247 -759.315016416692 -0.000000000053 -759.315016416702 -0.000000000010 -759.315016417 19 7.575731911353e+02 -2.415731536754e+03 5.889693976104e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15977125e+00 -8.60467454e-01 -3.27616478e-01 1 2 3 4 5 6 7 8 9 17 8 8 7 7 6 1 1 1 -0.033242717 0.037470598 -0.009970379 0.061870079 -0.077109516 0.002438915 0.024898884 0.094469392 -0.010339874 -0.007054767 -0.045466802 0.006208274 -0.048402196 -0.007035701 0.005515909 0.000788204 -0.016508521 0.011179540 0.001070780 0.004544286 -0.003441955 0.003161024 0.002767528 -0.001150999 -0.003089290 0.006868737 -0.000439432 0.094469392 0.031696191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.334276982537 -759.334292641384 -0.000015658847 -759.334289271900 0.000003369484 -759.334293050908 -0.000003779008 -759.334293116225 -0.000000065317 -759.334293118301 -0.000000002075 -759.334293120371 -0.000000002071 -759.334293120955 -0.000000000584 -759.334293120965 -0.000000000010 -759.334293120960 0.000000000005 -759.334293121 10 7.568989521948e+02 -2.390599816794e+03 5.770026533090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 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 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 -100.752873 -18.829206 -18.828211 -14.250843 -14.133252 -9.968462 -9.229756 -7.059128 -7.040514 -7.040155 -1.149524 -0.994108 -0.912912 -0.765807 -0.698812 -0.565173 -0.515673 -0.500806 -0.482122 -0.445046 -0.421167 -0.398071 -0.329510 -0.312465 -0.298297 -0.291514 -0.262583 -0.252792 -0.149007 -0.123584 -0.011434 0.064653 0.095063 0.116878 0.140957 0.160893 0.203569 0.219898 0.232969 0.299282 0.400169 0.413891 0.434170 0.488336 0.510897 0.524263 0.555212 0.589349 0.630184 0.638537 0.668379 0.671064 0.721386 0.752998 0.801205 0.807451 0.896889 0.936976 1.026230 1.072189 1.109260 1.265498 1.545675 1.697634 5.823739 5.852706 5.866864 8.535332 22.485077 31.138819 31.348063 41.414662 41.521653 217.392898 137.017315 29.116391 29.116767 22.049616 22.048865 15.956884 21.400519 20.477992 20.501256 20.501886 2.501466 2.809525 2.187173 3.032214 1.840537 2.513136 2.264756 1.727961 2.272956 2.033563 1.296237 1.416782 2.118040 2.414601 2.419946 2.485317 2.648849 2.278924 3.029524 2.892001 3.395470 1.698340 1.401306 3.051605 1.066284 1.682872 1.795652 2.250447 1.758624 2.790273 2.221731 2.198050 2.558484 2.171026 2.629368 2.554842 2.522806 2.736292 2.736905 2.819004 2.751330 2.624769 2.451073 2.419286 2.725253 2.544393 3.070273 3.222773 2.710366 2.713690 3.040207 3.888755 4.959476 5.331280 16.511633 16.509394 16.543596 34.711126 57.394217 80.086666 80.065308 105.850603 105.838736 561.626414 7.568989521948D+02 PT206S 2017-11-14T15:11:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O N N C H H H 0.206239 -0.169545 -0.150270 -0.301840 0.197689 -0.573282 0.251239 0.259192 0.280578 0.00000 -9.96846 -9.22976 -7.05913 -7.04051 -7.04015 -1.14952 -0.99411 -0.91291 -0.76581 -0.69881 -0.56517 -0.51567 -0.50081 -0.48212 -0.44505 -0.42117 -0.39807 -0.32951 -0.31246 -0.29830 -0.29151 -0.26258 -0.25279 -0.14901 -0.12358 -0.01143 0.06465 0.09506 0.11688 0.14096 0.16089 0.20357 0.21990 0.23297 0.29928 0.40017 0.41389 0.43417 0.48834 0.51090 0.52426 0.55521 0.58935 0.63018 0.63854 0.66838 0.67106 0.72139 0.75300 0.80120 0.80745 0.89689 0.93698 1.02623 1.07219 1.10926 1.26550 1.54567 1.69763 5.82374 5.85271 5.86686 8.53533 22.48508 31.13882 31.34806 41.41466 41.52165 217.39290 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 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 -100.75287 -18.82921 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0.03639 -0.09941 -0.28846 0.02462 -0.77736 -0.48399 -0.09635 -0.39611 -0.71030 -0.21092 -0.70458 -1.03035 -0.33332 -0.62558 2.39055 0.11258 -0.21450 0.17556 0.07344 0.04621 0.08313 0.09693 -0.14155 -0.18214 0.02599 0.01620 0.01868 0.00359 -0.02842 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 O 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 H 1S 2S 8 H 1S 2S 9 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 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 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74392 1.22391 0.97519 1.01133 1.11602 0.89517 1.79123 1.79046 1.80306 0.22851 0.22860 0.22767 0.77373 0.76342 0.92425 0.72669 0.70294 0.94711 1.13279 0.85879 0.99590 0.92619 1.13351 1.05496 1.09245 0.33003 0.27850 0.38484 1.13279 0.85876 0.99856 0.91607 1.31829 0.89600 1.06977 0.40833 0.19168 0.36502 1.16008 0.83012 0.89076 0.86260 0.74946 0.86556 1.17352 0.11191 0.14640 0.42445 1.15978 0.83062 0.92299 0.50391 0.94707 0.95379 0.98053 0.14926 0.06193 0.29655 1.17428 0.81439 0.74384 0.68642 0.96378 0.76822 0.95219 0.19326 0.06591 0.19547 0.50608 0.24018 0.50565 0.23634 0.50246 0.21377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O N N C H H H 0.126776 -0.187957 -0.155282 -0.214864 0.193575 -0.557771 0.253740 0.258013 0.283770 0.00000 -1.15083648e+00 -9.38153044e-01 -2.89660631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9251 -2.3845 -0.7362 3.8451 -43.0657 -40.3790 -40.9971 1.8923 1.1912 0.1499 -1.5851 1.1016 0.4835 1.8923 1.1912 0.1499 31.3195 -22.0921 1.7770 4.6088 -4.2026 1.3107 16.0543 -5.0065 1.2845 0.6846 -481.3876 -318.9667 -50.0786 31.0951 -6.6900 27.0185 -2.0206 -5.8362 3.5138 -128.3595 -89.3528 -62.4929 -2.8743 -0.0745 11.3426 0 -759.3342931 4.995E-9 2.537E-4 -1.1785111,0.8190361,0.359475,1.4068664,0.8856377,0.1114422 C01 [X(C1H3Cl1N2O2)] -1.1508365 -0.938153 -0.2896606 @ 0.000157450 -0.000078768 0.000010630 -0.000143742 0.000145328 0.000030891 -0.000073044 0.000083969 0.000020228 -0.000862842 -0.000136625 0.000205756 0.000874605 -0.000037987 -0.000263935 0.000067093 -0.000015511 0.000004606 0.000005986 -0.000015397 -0.000017286 -0.000007693 -0.000005001 -0.000002550 -0.000017814 0.000059992 0.000011659 107.4759 AuxInfo=1/0/N:6,1,4,5,2,3/E:(5,6)/CRV:5.1,6.1/rA:9ClO1O1NNCHHH/rB:;;s1;s2s3s4;s4;s6;s6;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000206611 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CH3ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 107.4759 0 1 AuxInfo=1/0/N:6,1,4,5,2,3/E:(5,6)/CRV:5.1,6.1/rA:9ClO1O1NNCHHH/rB:;;s1;s2s3s4;s4;s6;s6;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2705.inp" -scrdir="/scratch/" chk=000206611-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206611 1 2 3 4 5 6 7 8 9 35 16 16 14 14 12 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 1 1 1 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| 0.000866 0.000252 0.007756 0.002838 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.669882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 297.3638874194 74 168 74 28 28 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 107.4759 AuxInfo=1/0/N:6,1,4,5,2,3/E:(5,6)/CRV:5.1,6.1/rA:9ClO1O1NNCHHH/rB:;;s1;s2s3s4;s4;s6;s6;s6;/rC:;;;;;;;;; 0.000000 3.929072 0.000000 2.902616 2.298419 0.000000 1.855397 2.322588 2.371742 0.000000 2.774258 1.287465 1.269722 1.489486 0.000000 2.780516 2.725689 3.629568 1.490454 2.511032 0.000000 3.060455 3.001877 3.868685 2.174409 2.849299 1.105598 0.000000 2.876882 3.757169 4.429898 2.088762 3.417605 1.100129 1.810283 0.000000 3.737376 2.442098 3.973650 2.100917 2.722072 1.099885 1.806473 1.797153 0.000000 CH3ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 107.4759 AuxInfo=1/0/N:6,1,4,5,2,3/E:(5,6)/CRV:5.1,6.1/rA:9ClO1O1NNCHHH/rB:;;s1;s2s3s4;s4;s6;s6;s6;/rC:;;;;;;;;; 4.4165796 2.3846535 1.5885235 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= 1081 NPrTT= 5387 LenC2= 1041 LenP2D= 3823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -759.034236763076 -758.948491253055 0.085745510021 -758.419931383465 0.528559869590 -758.879929963984 -0.459998580519 -759.301014558909 -0.421084594925 -759.279049130259 0.021965428649 -759.270393124140 0.008656006119 -759.332313337502 -0.061920213362 -759.334116855806 -0.001803518304 -759.334252180235 -0.000135324429 -759.334258519876 -0.000006339641 -759.334259478711 -0.000000958835 -759.334299925250 -0.000040446540 -759.334299905634 0.000000019616 -759.334299645170 0.000000260463 -759.334300046319 -0.000000401149 -759.334300047764 -0.000000001445 -759.334300048914 -0.000000001150 -759.334300048980 -0.000000000066 -759.334300048995 -0.000000000015 -759.334300048993 0.000000000001 -759.334300049 21 7.568989214465e+02 -2.390599605228e+03 5.770024963129e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782036. IVT= 36004 IEndB= 36004 NGot= 402653184 MDV= 398765481 LenX= 398765481 LenY= 398759564 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= 2775 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747273. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.29D-15 3.33D-09 XBig12= 2.26D+02 6.37D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.29D-15 3.33D-09 XBig12= 1.55D+02 2.63D+00. 27 vectors produced by pass 2 Test12= 4.29D-15 3.33D-09 XBig12= 1.11D+00 2.21D-01. 27 vectors produced by pass 3 Test12= 4.29D-15 3.33D-09 XBig12= 1.78D-03 7.54D-03. 25 vectors produced by pass 4 Test12= 4.29D-15 3.33D-09 XBig12= 4.13D-07 9.14D-05. 4 vectors produced by pass 5 Test12= 4.29D-15 3.33D-09 XBig12= 1.66D-11 6.15D-07. 2 vectors produced by pass 6 Test12= 4.29D-15 3.33D-09 XBig12= 3.71D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 139 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.034 4.341 53.695 0.148 -1.646 22.422 169.973 31.928 132.644 4.013 -9.341 34.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT86.800S 2017-11-14T15:12:25.000+01:00 -100.75288 -18.82921 -18.82821 -14.25084 -14.13325 -9.96846 -9.22977 -7.05914 -7.04052 -7.04016 -1.14952 -0.99411 -0.91291 -0.76581 -0.69881 -0.56517 -0.51567 -0.50080 -0.48212 -0.44505 -0.42117 -0.39807 -0.32952 -0.31247 -0.29830 -0.29151 -0.26258 -0.25279 -0.14901 -0.12358 -0.01143 0.06466 0.09506 0.11688 0.14097 0.16090 0.20357 0.21990 0.23298 0.29928 0.40017 0.41389 0.43418 0.48833 0.51091 0.52426 0.55522 0.58937 0.63018 0.63854 0.66838 0.67110 0.72140 0.75299 0.80122 0.80746 0.89689 0.93696 1.02623 1.07220 1.10926 1.26552 1.54566 1.69763 5.82372 5.85274 5.86684 8.53533 22.48508 31.13882 31.34806 41.41466 41.52165 217.39289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O N N C H H H 0.126744 -0.187965 -0.155280 -0.214856 0.193580 -0.557712 0.253727 0.258011 0.283751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O O N N C 0.126744 -0.187965 -0.155280 -0.214856 0.193580 0.237777 0.00000 -7.67322802e-01 1.27858440e+00 2.54992473e-01 6.60338214e+01 4.34138585e+00 5.36954559e+01 1.48000792e-01 -1.64586307e+00 2.24217450e+01 -11.7492 -2.2063 0.0009 0.0026 0.0031 7.6634 79.2181 155.7083 214.1177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.2153 155.6947 214.1171 235.3282 338.6514 392.4301 518.3655 644.8411 649.5093 761.7275 1020.6550 1101.5993 1128.3728 1152.6343 1403.8101 1444.1537 1452.5839 1458.5880 2997.4967 3111.6155 3145.3460 5.9520 1.1671 5.6812 13.8515 2.7397 12.4951 8.2315 7.5664 7.8390 9.3062 4.5074 1.9524 1.5425 4.6259 1.1805 3.0328 1.2002 1.1745 1.0363 1.0973 1.1026 0.0220 0.0167 0.1535 0.4520 0.1851 1.1337 1.3032 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