Gaussian 09 GINC-KIMIK2078 CBGUSER 000289326 EM64L-G09RevD.01 13-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 139.5193 0 1 AuxInfo=1/0/N:8,6,7,9,5,1,4,3,2/CRV:2.3,4.3,5.3,7.2/rA:16ClONN2C3C3CCC3HHHHHHH/rB:;;;s3s4;s3;s2s5;s3;s1s4s6;s7;s7;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13959.inp" -scrdir="/scratch/" chk=000289326.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 000289326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 7 16 5 6 8 5 9 7 9 12 10 11 13 14 15 1.689 1.4342 0.9833 1.4054 1.3966 1.4648 1.3629 1.3879 1.4938 1.403 1.072 1.1101 1.1102 1.1131 1.1054 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 5 3 3 4 3 3 9 2 2 2 5 5 10 3 3 3 13 13 14 1 1 4 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 6 8 8 9 4 7 7 9 12 12 5 10 11 10 11 11 13 14 15 14 15 15 4 6 6 110.1042 107.6279 126.6524 125.7067 105.5532 110.3678 124.8617 124.7645 105.2152 124.7436 130.0412 110.9158 110.0062 103.1502 110.8849 112.0334 109.5918 110.1995 110.9111 111.2786 108.1875 107.7421 108.4075 122.7427 126.0224 111.235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 6 6 8 8 5 5 8 8 5 5 5 6 6 6 9 9 5 5 3 3 3 4 4 4 3 3 12 12 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 9 9 7 7 7 7 7 7 9 9 9 9 5 10 11 4 7 4 7 9 12 9 12 13 14 15 13 14 15 3 7 1 6 2 10 11 2 10 11 1 4 1 4 66.84 -56.205 -173.0465 0.0221 179.1639 178.7678 -2.0904 -0.1932 179.7842 -178.9539 1.0235 -19.8131 99.9628 -139.2685 158.7147 -81.5094 39.2593 0.1611 -178.9818 179.7381 -0.2906 50.9704 173.5069 -63.7009 -130.0089 -7.4724 115.3198 -179.7264 0.3035 0.2979 -179.6722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2478 LenP2D= 8895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.67D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00371 0.01082 0.01302 0.01412 0.01889 0.02112 0.04547 0.05168 0.06556 0.07385 0.07603 0.07821 0.12056 0.14240 0.15187 0.16016 0.16041 0.16165 0.18127 0.21160 0.22945 0.24385 0.24796 0.25129 0.25428 0.29112 0.32345 0.32755 0.32844 0.32972 0.33132 0.33249 0.36657 0.37420 0.40756 0.41276 0.43303 0.44987 0.47991 0.51669 0.58105 RFO step: Lambda=-8.93473383D-08. 1 2 3 0.00136461 0.00000188 0.00000000 0.00000180 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 3.38478 2.80342 1.87338 2.64016 2.64598 2.78240 2.56777 2.61135 2.83106 2.63959 2.05109 2.08851 2.08424 2.08080 2.08713 2.08300 1.89218 1.87427 2.20549 2.20339 1.83234 1.93634 2.16817 2.17862 1.82879 2.15042 2.30393 1.96929 1.95371 1.80553 1.87771 1.95731 1.90013 1.89910 1.93795 1.91591 1.91563 1.89349 1.90125 2.12933 2.20082 1.95299 1.09355 -1.02759 -3.07056 -0.00733 -3.13854 -3.13943 0.01255 0.00229 3.13519 3.13440 -0.01589 -0.43403 1.67616 -2.50373 2.71880 -1.45419 0.64911 0.00911 3.14024 -3.13978 -0.00772 1.08236 -3.03722 -0.94827 -2.04741 0.11619 2.20514 3.13497 0.00338 0.00316 -3.12843 0.00001 -0.00003 -0.00004 -0.00003 0.00006 -0.00001 0.00013 -0.00011 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00022 -0.00026 -0.00008 -0.00006 0.00015 0.00005 0.00011 -0.00003 0.00006 -0.00008 -0.00008 -0.00002 0.00006 0.00007 0.00000 -0.00002 0.00026 0.00000 -0.00012 0.00011 -0.00006 0.00001 0.00000 -0.00001 -0.00006 -0.00004 0.00010 -0.00018 0.00001 0.00007 -0.00002 0.00009 0.00005 -0.00002 -0.00009 0.00000 0.00004 0.00008 -0.00001 -0.00015 0.00004 0.00011 0.00182 0.00198 0.00188 -0.00021 -0.00009 0.00090 0.00102 0.00007 -0.00027 -0.00104 -0.00139 -0.00255 -0.00257 -0.00263 -0.00123 -0.00125 -0.00131 0.00026 0.00014 -0.00002 -0.00022 -0.00170 -0.00182 -0.00173 -0.00156 -0.00168 -0.00159 -0.00012 0.00009 0.00027 0.00048 -0.00006 0.00008 -0.00002 -0.00004 0.00002 -0.00005 0.00013 -0.00019 -0.00005 0.00008 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00008 0.00002 0.00003 -0.00007 0.00003 0.00003 -0.00006 -0.00003 0.00010 -0.00005 -0.00004 -0.00003 0.00010 0.00004 -0.00002 0.00000 0.00008 -0.00001 0.00002 -0.00007 -0.00002 0.00017 -0.00021 0.00005 0.00017 0.00011 0.00018 -0.00003 0.00010 0.00023 0.00035 0.00012 0.00001 -0.00013 -0.00024 -0.00161 -0.00154 -0.00152 -0.00131 -0.00124 -0.00122 -0.00008 -0.00021 -0.00066 0.00017 0.00058 0.00056 0.00063 0.00072 0.00071 0.00077 0.00069 -0.00018 0.00081 -0.00006 0.00016 -0.00017 -0.00009 -0.00010 0.00017 -0.00001 0.00024 -0.00023 0.00001 -0.00001 -0.00008 -0.00003 0.00004 0.00006 -0.00001 -0.00001 0.00025 0.00006 -0.00020 0.00013 -0.00003 -0.00006 0.00003 0.00002 -0.00013 -0.00008 0.00020 -0.00022 -0.00003 0.00004 0.00007 0.00013 0.00003 -0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00003 0.00003 -0.00017 0.00015 0.00200 0.00209 0.00205 -0.00024 0.00001 0.00113 0.00137 0.00020 -0.00026 -0.00117 -0.00163 -0.00416 -0.00411 -0.00416 -0.00254 -0.00249 -0.00254 0.00018 -0.00007 -0.00067 -0.00005 -0.00112 -0.00126 -0.00110 -0.00083 -0.00098 -0.00082 0.00056 -0.00009 0.00108 0.00042 3.38494 2.80325 1.87329 2.64006 2.64616 2.78239 2.56802 2.61112 2.83108 2.63958 2.05101 2.08848 2.08427 2.08086 2.08713 2.08300 1.89243 1.87432 2.20529 2.20351 1.83231 1.93628 2.16821 2.17864 1.82867 2.15034 2.30413 1.96907 1.95367 1.80556 1.87779 1.95743 1.90016 1.89909 1.93794 1.91589 1.91568 1.89350 1.90123 2.12936 2.20065 1.95314 1.09555 -1.02550 -3.06850 -0.00757 -3.13853 -3.13830 0.01393 0.00248 3.13493 3.13322 -0.01752 -0.43819 1.67206 -2.50788 2.71627 -1.45668 0.64657 0.00929 3.14017 -3.14046 -0.00777 1.08124 -3.03848 -0.94937 -2.04825 0.11522 2.20432 3.13553 0.00328 0.00424 -3.12801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000027 0.005561 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820959e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 7 16 5 6 8 5 9 7 9 12 10 11 13 14 15 1.7912 1.4835 0.9914 1.3971 1.4002 1.4724 1.3588 1.3819 1.4981 1.3968 1.0854 1.1052 1.1029 1.1011 1.1045 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A25 A26 7 5 5 6 5 3 3 4 3 3 9 2 2 2 5 5 10 3 3 3 13 13 14 1 1 4 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 6 8 8 9 4 7 7 9 12 12 5 10 11 10 11 11 13 14 15 14 15 15 4 6 6 108.4142 107.3877 126.3651 126.2447 104.9855 110.9442 124.2271 124.8257 104.782 123.2101 132.0056 112.8323 111.9391 103.4491 107.5851 112.1454 108.8695 108.8105 111.0365 109.7733 109.7573 108.489 108.9338 122.0017 126.0977 111.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 16 16 16 6 6 8 8 5 5 8 8 5 5 5 6 6 6 9 9 5 5 3 3 3 4 4 4 3 3 12 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 9 9 7 7 7 7 7 7 9 9 9 5 10 11 4 7 4 7 9 12 9 12 13 14 15 13 14 15 3 7 1 6 2 10 11 2 10 11 1 4 1 62.656 -58.8767 -175.9298 -0.4202 -179.825 -179.8759 0.7193 0.1311 179.6332 179.5876 -0.9102 -24.868 96.037 -143.4531 155.776 -83.319 37.191 0.5221 179.9226 -179.8962 -0.4422 62.0146 -174.0199 -54.3321 -117.3082 6.6572 126.3451 179.6204 0.1934 0.1809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 139.5193 AuxInfo=1/0/N:8,6,7,9,5,1,4,3,2/CRV:2.3,4.3,5.3,7.2/rA:16ClONN2C3C3CCC3HHHHHHH/rB:;;;s3s4;s3;s2s5;s3;s1s4s6;s7;s7;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.093288 0.000000 3.872654 3.011606 0.000000 2.704589 3.566736 2.272869 0.000000 3.819032 2.412023 1.405377 1.362919 0.000000 2.758304 4.277649 1.396638 2.303302 2.261524 0.000000 5.198690 1.434187 2.570281 2.531923 1.493768 3.705480 0.000000 5.244798 3.062723 1.464842 3.688033 2.564899 2.546454 3.134373 0.000000 1.688999 4.492383 2.224288 1.387913 2.190493 1.402982 3.642301 3.651159 0.000000 5.352732 2.092528 3.468949 2.671630 2.155468 4.400619 1.110125 4.211512 3.997003 0.000000 5.811809 2.003473 2.949695 3.243507 2.169827 4.156609 1.110196 3.216353 4.245177 1.814233 0.000000 3.133759 5.129319 2.192324 3.347582 3.293908 1.071996 4.689230 2.879154 2.247817 5.445494 5.063064 0.000000 5.969625 2.260475 2.123866 4.016486 2.715220 3.418172 2.739042 1.113117 4.308815 3.819931 2.797547 3.897660 0.000000 5.679507 3.770438 2.126889 4.242159 3.165673 3.026505 3.648139 1.105434 4.152514 4.732937 3.401146 3.215852 1.796982 0.000000 5.494387 3.784105 2.130324 4.340485 3.376582 2.779105 4.066436 1.103981 4.046342 5.104568 4.272250 2.766316 1.790740 1.792062 0.000000 5.978843 0.983274 3.297887 3.584722 2.664796 4.386581 1.998292 3.516623 4.484612 2.345246 2.846523 5.233295 2.811683 4.394945 4.040065 0.000000 3.0868809 0.7841170 0.6489867 -9.96657 -9.96616 -9.94560 -9.94072 -9.18707 -7.01261 -6.99862 -6.99820 -0.96275 -0.94518 -0.83980 -0.79402 -0.70398 -0.66939 -0.62220 -0.54287 -0.52986 -0.48809 -0.46069 -0.43789 -0.41746 -0.41071 -0.39943 -0.39627 -0.37056 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0.00906 -0.01156 -0.00302 -0.00728 0.00777 -0.03765 -0.00764 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22405 0.97437 1.00931 1.09518 0.89809 1.78493 1.80144 1.80282 0.22792 0.22687 0.22732 0.70630 0.91330 0.92464 0.55526 0.90225 0.95457 1.13230 0.85956 0.94328 0.89218 1.20792 1.25546 0.99702 0.45896 0.47564 0.21378 1.15924 0.83106 0.83679 0.67379 0.98342 0.98798 1.10513 0.07285 0.09334 0.38209 1.15983 0.83028 0.88947 0.75867 0.89202 1.11870 0.89364 -0.10386 0.30518 0.29371 1.17437 0.81427 0.77465 0.27358 0.91731 0.78370 0.85730 -0.07502 0.05287 0.21773 1.17429 0.81429 0.75485 0.40548 0.79564 0.94548 0.87818 0.06409 0.11557 0.25116 1.17433 0.81424 0.74248 0.64206 0.82442 0.96760 0.82988 0.09006 0.23020 0.10224 1.17420 0.81445 0.73204 0.72468 0.90557 0.84358 0.95516 0.17143 0.12588 0.20585 1.17424 0.81422 0.75694 0.52643 0.82806 0.89430 0.89723 -0.06885 0.17375 0.25120 0.50896 0.24782 0.51115 0.26093 0.51493 0.20080 0.49735 0.20801 0.50993 0.24798 0.50980 0.25268 0.48930 0.16084 2.0735 3.1510 1.0590 3.9179 -66.2763 -55.4910 -57.7692 -4.6316 -0.5660 -0.8912 -6.4308 4.3546 2.0763 -4.6316 -0.5660 -0.8912 28.8445 13.8370 13.5583 26.1469 -1.1155 6.0322 27.0163 -2.1021 9.3502 -3.1387 -1623.8629 -462.1865 -110.7227 -99.0472 2.8129 -100.3774 -29.0846 8.2769 -36.9986 -309.1534 -249.4573 -95.7088 -16.6116 -1.3897 -36.4177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5193 AuxInfo=1/0/N:8,6,7,9,5,1,4,3,2/CRV:2.3,4.3,5.3,7.2/rA:16ClONN2C3C3CCC3HHHHHHH/rB:;;;s3s4;s3;s2s5;s3;s1s4s6;s7;s7;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.166090 0.000000 3.967191 3.146268 0.000000 2.782290 3.554461 2.270571 0.000000 3.900396 2.483948 1.397114 1.358807 0.000000 2.847341 4.370092 1.400193 2.302259 2.254252 0.000000 5.281777 1.483505 2.559477 2.532951 1.498134 3.700823 0.000000 5.350126 3.275894 1.472384 3.690546 2.561104 2.562472 3.113285 0.000000 1.791150 4.507017 2.215770 1.381866 2.174156 1.396810 3.631956 3.652851 0.000000 5.364531 2.155778 3.423213 2.611796 2.113365 4.348491 1.105191 4.176144 3.930241 0.000000 5.948773 2.044099 2.879301 3.297559 2.169465 4.127941 1.102930 3.057152 4.262050 1.796204 0.000000 3.242378 5.234389 2.191662 3.365162 3.292773 1.085389 4.685062 2.878832 2.271185 5.401920 5.016605 0.000000 6.039191 2.485862 2.103775 3.994298 2.697711 3.399827 2.715058 1.101110 4.277345 3.819070 2.619792 3.863870 0.000000 5.788642 3.988454 2.134300 4.226452 3.138052 3.056000 3.595030 1.104463 4.153265 4.612755 3.221133 3.247208 1.804018 0.000000 5.572065 3.993394 2.116845 4.336383 3.371235 2.762340 4.057459 1.102278 4.029128 5.109899 4.115449 2.714822 1.788089 1.795802 0.000000 5.941237 0.991350 3.428842 3.478292 2.693121 4.447780 2.027976 3.786591 4.422151 2.412692 2.874669 5.323792 3.113277 4.645602 4.343767 0.000000 2.9059552 0.7640990 0.6330568 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2474 LenP2D= 8845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.85D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -838.780569262598 -838.792714918137 -0.012145655539 -838.899774889399 -0.107059971262 -838.900691413341 -0.000916523942 -838.916445495657 -0.015754082316 -838.918065550962 -0.001620055305 -838.918096876314 -0.000031325352 -838.918112935299 -0.000016058986 -838.918113431932 -0.000000496633 -838.918189686877 -0.000076254945 -838.918189781418 -0.000000094541 -838.918189759525 0.000000021893 -838.918189824717 -0.000000065192 -838.918189826153 -0.000000001437 -838.918189826345 -0.000000000192 -838.918189826350 -0.000000000005 -838.918189826357 -0.000000000007 -838.918189826 17 8.362261275566e+02 -2.998647861213e+03 8.131637051341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21030789. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.15794516e-01 1.23970610e+00 4.16640355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.048355200 -0.017762416 0.001708577 0.024118200 0.008686283 0.018066481 0.004429183 -0.005373938 0.001250578 0.004434067 0.001494250 0.000049571 -0.017766893 -0.001649705 -0.001429130 0.002139348 -0.015462235 -0.004581281 -0.002860326 -0.002172284 -0.014102963 0.011713208 0.006330389 -0.001375664 0.048184574 0.020905501 -0.001459091 -0.007355622 0.003592667 -0.004851740 -0.003484119 -0.004014131 0.000326401 -0.002513847 0.009591999 0.003138737 -0.008311704 -0.000547361 -0.001250669 -0.001109725 0.000479957 0.000022166 -0.002118932 -0.001582653 -0.000351610 -0.001142212 -0.002516324 0.004839638 0.048355200 0.012736734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.926447759379 -838.926464831498 -0.000017072119 -838.926464798810 0.000000032688 -838.926464870709 -0.000000071900 -838.926464876603 -0.000000005894 -838.926464877501 -0.000000000898 -838.926464877554 -0.000000000053 -838.926464877569 -0.000000000015 -838.926464878 8 8.359719643149e+02 -2.985575299637e+03 8.067515265460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21030276. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -100.703313 -18.776096 -14.078087 -14.004210 -9.975623 -9.971260 -9.966980 -9.953166 -9.948985 -9.182293 -7.008430 -6.994018 -6.993761 -0.960661 -0.936865 -0.838523 -0.775764 -0.710267 -0.675212 -0.625849 -0.548501 -0.528913 -0.487537 -0.457330 -0.441768 -0.417345 -0.409955 -0.393686 -0.390845 -0.374820 -0.367653 -0.301942 -0.295065 -0.268389 -0.250960 -0.242362 -0.233778 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0.08525 0.50406 0.96064 0.26235 -0.07212 -0.11241 0.16546 -0.19754 -0.04090 0.16981 -0.15995 0.05926 0.14213 0.12363 0.00594 -0.00404 -0.00013 -0.03406 -0.03674 -0.02174 0.00787 -0.00662 -0.00505 -0.00823 0.01359 -0.04306 -0.00712 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97477 1.00960 1.09489 0.91224 1.78395 1.80069 1.80287 0.22858 0.22733 0.22764 0.68601 0.89878 0.92133 0.60719 0.91629 0.97251 1.13239 0.85947 0.94878 0.90876 1.18263 1.24341 0.99934 0.46177 0.46272 0.24600 1.15925 0.83104 0.83769 0.67505 0.98301 0.98863 1.10332 0.07936 0.09381 0.38355 1.15982 0.83029 0.88998 0.75747 0.89356 1.12200 0.89333 -0.10238 0.29865 0.29001 1.17436 0.81428 0.77500 0.26349 0.91694 0.78721 0.85931 -0.08165 0.05270 0.21690 1.17431 0.81428 0.75573 0.41199 0.79223 0.94548 0.87410 0.06119 0.10241 0.24712 1.17436 0.81424 0.73992 0.65747 0.82789 0.98158 0.79965 0.09551 0.24720 0.09016 1.17422 0.81444 0.73470 0.72218 0.90249 0.83886 0.96132 0.16428 0.12156 0.20742 1.17434 0.81422 0.74884 0.57268 0.79709 0.88087 0.88940 -0.06963 0.15349 0.24340 0.50976 0.24398 0.51347 0.25831 0.50886 0.21351 0.50485 0.20416 0.50971 0.24523 0.51008 0.24957 0.48677 0.16499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N C C C C C H H H H H H H -0.032527 -0.445266 -0.134693 -0.032718 0.221449 -0.178854 -0.427981 -0.641469 -0.204694 0.246255 0.228214 0.277636 0.290993 0.245063 0.240355 0.348235 0.00000 7.82293753e-01 1.40705904e+00 2.35141336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9884 3.5764 0.5977 4.1354 -68.6899 -54.4856 -58.0534 -3.9635 -1.7339 -1.0674 -8.2803 5.9240 2.3562 -3.9635 -1.7339 -1.0674 26.9753 19.4504 8.0273 26.7633 4.2201 -0.2545 26.0345 -1.6460 7.9047 -4.1301 -1679.2255 -477.9901 -112.8776 -93.7379 -4.8585 -106.6076 -19.1210 15.8573 -27.9134 -317.2531 -259.4909 -96.6301 -14.1980 2.5588 -40.5827 0 -838.9264649 9.532E-9 5.776E-5 -6.1561803,4.4043797,1.7518005,-2.946771,-1.2891199,-0.7936216 C01 [X(C5H7Cl1N2O1)] 0.7822938 1.407059 0.2351413 @ -0.000016377 0.000021967 -0.000006095 -0.000079914 -0.000026464 0.000013711 0.000054095 -0.000037277 0.000040279 -0.000199399 -0.000001393 0.000044763 0.000145516 0.000118264 -0.000013546 -0.000138299 0.000055579 -0.000012861 -0.000004595 -0.000007469 -0.000020608 -0.000023874 -0.000013688 -0.000060874 0.000147092 -0.000112629 -0.000019052 0.000009644 0.000008748 0.000020807 0.000011833 -0.000001632 -0.000016785 0.000033119 -0.000022786 0.000021357 0.000011154 0.000002207 0.000023455 -0.000006084 -0.000003530 0.000003418 0.000014309 0.000004186 0.000010455 0.000041782 0.000015917 -0.000028425 139.5193 AuxInfo=1/0/N:8,6,7,9,5,1,4,3,2/CRV:2.3,4.3,5.3,7.2/rA:16ClONN2C3C3CCC3HHHHHHH/rB:;;;s3s4;s3;s2s5;s3;s1s4s6;s7;s7;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000289326 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.5193 0 1 AuxInfo=1/0/N:8,6,7,9,5,1,4,3,2/CRV:2.3,4.3,5.3,7.2/rA:16ClONN2C3C3CCC3HHHHHHH/rB:;;;s3s4;s3;s2s5;s3;s1s4s6;s7;s7;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14523.inp" -scrdir="/scratch/" chk=000289326-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 000289326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 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 (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| 0.000224 0.000063 0.011434 0.004294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.334775e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.9253613972 112 256 112 38 38 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5193 AuxInfo=1/0/N:8,6,7,9,5,1,4,3,2/CRV:2.3,4.3,5.3,7.2/rA:16ClONN2C3C3CCC3HHHHHHH/rB:;;;s3s4;s3;s2s5;s3;s1s4s6;s7;s7;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.166090 0.000000 3.967191 3.146268 0.000000 2.782290 3.554461 2.270570 0.000000 3.900396 2.483948 1.397113 1.358807 0.000000 2.847340 4.370093 1.400194 2.302259 2.254251 0.000000 5.281777 1.483505 2.559477 2.532951 1.498134 3.700823 0.000000 5.350126 3.275894 1.472383 3.690545 2.561104 2.562472 3.113284 0.000000 1.791150 4.507017 2.215770 1.381865 2.174156 1.396810 3.631956 3.652851 0.000000 5.364531 2.155778 3.423212 2.611797 2.113365 4.348491 1.105191 4.176144 3.930241 0.000000 5.948773 2.044099 2.879301 3.297559 2.169466 4.127941 1.102930 3.057151 4.262050 1.796204 0.000000 3.242379 5.234389 2.191662 3.365161 3.292773 1.085389 4.685062 2.878832 2.271185 5.401921 5.016605 0.000000 6.039192 2.485862 2.103775 3.994298 2.697711 3.399828 2.715057 1.101111 4.277346 3.819070 2.619792 3.863870 0.000000 5.788642 3.988455 2.134300 4.226451 3.138051 3.056000 3.595030 1.104463 4.153264 4.612755 3.221134 3.247207 1.804018 0.000000 5.572065 3.993395 2.116846 4.336383 3.371234 2.762341 4.057459 1.102278 4.029128 5.109900 4.115449 2.714822 1.788090 1.795802 0.000000 5.941237 0.991350 3.428842 3.478292 2.693121 4.447781 2.027977 3.786591 4.422152 2.412693 2.874670 5.323792 3.113277 4.645603 4.343767 0.000000 C5H7ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5193 AuxInfo=1/0/N:8,6,7,9,5,1,4,3,2/CRV:2.3,4.3,5.3,7.2/rA:16ClONN2C3C3CCC3HHHHHHH/rB:;;;s3s4;s3;s2s5;s3;s1s4s6;s7;s7;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 2.9059557 0.7640990 0.6330569 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= 2628 NPrTT= 13089 LenC2= 2474 LenP2D= 8845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.85D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -838.795340659048 -838.801541599090 -0.006200940043 -838.907818944581 -0.106277345491 -838.908356985554 -0.000538040973 -838.924719208887 -0.016362223334 -838.926397318497 -0.001678109609 -838.926432377719 -0.000035059223 -838.926441189882 -0.000008812163 -838.926442197442 -0.000001007560 -838.926473363837 -0.000031166395 -838.926473526381 -0.000000162544 -838.926473495947 0.000000030434 -838.926473560460 -0.000000064513 -838.926473562560 -0.000000002099 -838.926473562648 -0.000000000088 -838.926473562677 -0.000000000029 -838.926473562676 0.000000000002 -838.926473563 17 8.359720234899e+02 -2.985575545938e+03 8.067516874880e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21030460. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21021080. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.51D-15 1.96D-09 XBig12= 1.54D+02 7.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.51D-15 1.96D-09 XBig12= 5.26D+01 1.41D+00. 48 vectors produced by pass 2 Test12= 5.51D-15 1.96D-09 XBig12= 3.04D-01 1.51D-01. 48 vectors produced by pass 3 Test12= 5.51D-15 1.96D-09 XBig12= 3.28D-04 2.60D-03. 34 vectors produced by pass 4 Test12= 5.51D-15 1.96D-09 XBig12= 3.94D-08 3.06D-05. 4 vectors produced by pass 5 Test12= 5.51D-15 1.96D-09 XBig12= 3.53D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.96D-09 XBig12= 4.50D-16 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 232 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.436 1.735 76.738 -3.240 1.734 46.786 181.893 5.121 143.941 -6.278 6.287 72.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT312.900S 2018-04-13T15:21:31.000+02:00 -100.70330 -18.77609 -14.07809 -14.00420 -9.97563 -9.97127 -9.96698 -9.95316 -9.94899 -9.18228 -7.00842 -6.99401 -6.99375 -0.96066 -0.93686 -0.83852 -0.77576 -0.71027 -0.67521 -0.62585 -0.54850 -0.52891 -0.48754 -0.45733 -0.44177 -0.41734 -0.40995 -0.39369 -0.39084 -0.37482 -0.36765 -0.30194 -0.29507 -0.26839 -0.25096 -0.24236 -0.23377 -0.20638 -0.04633 -0.00194 0.00388 0.04679 0.07199 0.07827 0.10127 0.10866 0.12122 0.12820 0.14136 0.16185 0.16348 0.18503 0.20973 0.21779 0.22674 0.25345 0.28552 0.29146 0.30508 0.31951 0.32756 0.33847 0.35484 0.36863 0.37731 0.39197 0.40645 0.41564 0.45428 0.49419 0.54117 0.55765 0.59923 0.62234 0.63543 0.64528 0.66156 0.70071 0.71378 0.74375 0.76462 0.82318 0.82718 0.87343 0.88509 0.91176 0.93071 0.97770 1.00432 1.05962 1.06686 1.09131 1.12261 1.15708 1.25298 1.26104 1.34323 1.45657 1.60832 5.88072 5.89590 5.90442 8.86298 22.37008 22.41189 22.52199 22.59218 22.61668 31.43121 31.52924 41.45443 217.77438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N C C C C C H H H H H H H -0.032476 -0.445257 -0.134593 -0.032727 0.221291 -0.178876 -0.427919 -0.641455 -0.204700 0.246256 0.228193 0.277632 0.290990 0.245063 0.240350 0.348229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N N C C C C C -0.032476 -0.097029 -0.134593 -0.032727 0.221291 0.098756 0.046530 0.134948 -0.204700 0.00000 1.01614585e+00 1.26694840e+00 9.50866390e-02 1.07436303e+02 1.73508615e+00 7.67375083e+01 -3.23990585e+00 1.73430663e+00 4.67864990e+01 -2.3489 -0.0004 0.0007 0.0015 9.4063 13.4408 70.5581 120.5503 132.0433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.5414 120.5197 132.0342 171.5399 215.2662 247.8944 278.9235 370.3111 381.4710 437.1131 471.8198 623.3122 649.3775 709.1197 745.2243 760.3958 909.5404 930.3658 965.6839 1054.7116 1111.2163 1123.9571 1141.1960 1197.3902 1242.9524 1302.3515 1348.2726 1367.8568 1389.8625 1446.8739 1457.1347 1468.2694 1485.8615 1494.0078 1500.7391 2997.7524 3019.4802 3085.2169 3091.5416 3118.5079 3255.3148 3558.1862 4.0420 1.1557 5.2010 3.3143 4.4737 3.2807 3.5123 5.2054 1.3023 5.0358 4.0594 3.6046 4.8106 6.4684 1.5817 3.8727 3.1250 8.1268 2.3747 1.7194 1.6307 1.3280 1.4225 2.5388 3.9423 1.3300 4.5636 1.1943 3.0655 1.6296 1.2376 1.9136 1.9393 1.1543 1.9434 1.0350 1.0591 1.1055 1.1007 1.1023 1.1014 1.0664 0.0119 0.0099 0.0534 0.0575 0.1221 0.1188 0.1610 0.4206 0.1117 0.5669 0.5324 0.8251 1.1952 1.9164 0.5175 1.3193 1.5231 4.1445 1.3047 1.1269 1.1864 0.9884 1.0915 2.1446 3.5885 1.3291 4.8878 1.3166 3.4890 2.0100 1.5482 2.4306 2.5226 1.5180 2.5789 5.4798 5.6892 6.1997 6.1985 6.3158 6.8767 7.9549 3.8340 1.0422 8.5669 0.6990 1.3412 8.0971 4.0510 16.4622 157.4249 10.8774 16.6377 17.2572 7.2908 5.3299 29.0990 23.2702 100.0156 25.7998 2.1370 1.8106 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