Gaussian 09 GINC-KIMIK2025 CBGUSER 000255894 EM64L-G09RevD.01 12-Feb-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 257.0098999999999 0 1 AuxInfo=1/0/N:13,15,9,14,16,10,12,11,1,2,8,6,7,5,3,4/E:(9,10)/CRV:3.3,4.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:25ClClO1O1O1NNNC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;;;;;s6s8s9;s4s6s7;s3s7s9;s6;s5s9;s7;s1s2s14;s13;s13;s13;s15;s15;s15;s8;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14187.inp" -scrdir="/scratch/" chk=000255894.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 000255894 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 15 15 15 16 16 16 12 11 14 10 11 13 11 12 15 10 23 24 10 12 14 17 18 19 16 20 21 22 25 1.759 1.7676 1.2158 1.2137 1.2223 1.4049 1.4542 1.4864 1.3998 1.4496 1.4906 1.3678 1.0433 1.006 1.4161 1.4467 1.4561 1.1023 1.115 1.1025 1.5319 1.1081 1.1035 1.1033 1.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 10 11 11 11 12 10 10 23 10 10 12 6 6 8 4 4 6 3 3 7 6 6 6 17 17 18 5 5 9 7 7 7 20 20 21 1 1 1 2 2 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 13 12 15 15 23 24 24 12 14 14 8 9 9 6 7 7 7 9 9 17 18 19 18 19 19 9 16 16 20 21 22 21 22 22 2 14 25 14 25 25 122.5267 121.3016 116.1705 124.7776 116.5625 118.6505 119.1218 123.3858 117.0914 121.1843 119.748 119.0669 118.7927 119.4896 121.7147 119.0268 125.2452 115.7202 116.7942 127.3171 115.8787 111.2755 109.6155 111.2732 106.7724 110.7744 106.9285 122.7431 119.2695 117.9771 109.5326 110.6664 110.3756 109.0118 108.4382 108.77 108.1004 110.3088 109.3566 107.8733 108.7689 112.3212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 15 15 11 11 15 15 11 11 11 12 12 12 23 23 24 24 12 12 14 14 10 10 14 14 10 10 12 12 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 8 9 8 9 4 7 4 7 17 18 19 17 18 19 4 6 4 6 3 9 3 9 20 21 22 20 21 22 6 9 6 9 6 8 6 8 3 7 3 7 5 16 5 16 1 2 25 1 2 25 177.823 -1.5536 -1.7653 178.8581 178.2521 -2.7089 -2.1399 176.8991 -61.7836 -179.6576 62.277 118.6032 0.7292 -117.3362 -179.0725 1.9565 -0.2044 -179.1754 -176.0811 2.8544 5.0726 -175.9919 161.7663 41.5516 -78.9092 -19.2931 -139.5078 100.0314 178.9937 -1.6442 6.4817 -174.1562 6.7822 -172.5755 -172.8954 7.7469 171.5247 -7.2805 -8.7956 172.3992 -9.6321 169.1918 170.6835 -10.4926 -3.0332 114.8338 -125.3084 178.1008 -64.0322 55.8256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6679 LenP2D= 21752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00126 0.00546 0.01024 0.01046 0.01131 0.01347 0.01383 0.01590 0.01832 0.02005 0.02101 0.03349 0.04298 0.04400 0.04895 0.07091 0.07361 0.07446 0.07659 0.09208 0.09955 0.13723 0.15012 0.15539 0.15940 0.16004 0.16018 0.16056 0.16096 0.16168 0.16697 0.21758 0.23705 0.24630 0.24817 0.24899 0.25018 0.25066 0.25430 0.25531 0.26144 0.27797 0.28900 0.31172 0.31927 0.32221 0.33050 0.33132 0.33235 0.33370 0.33431 0.33435 0.33550 0.34367 0.36151 0.37992 0.39561 0.39687 0.41220 0.44535 0.45096 0.46747 0.51366 0.63556 0.80571 0.91790 0.98175 1.32637 RFO step: Lambda=-9.47055076D-08. 1 2 0.00058300 0.00000028 0.00000026 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.49560 3.56376 2.39976 2.38215 2.43139 2.62843 2.70260 2.79436 2.63430 2.71987 2.80450 2.56265 1.98888 1.92235 2.72022 2.76944 2.76695 2.08830 2.07750 2.08825 2.90507 2.07571 2.08231 2.08231 2.06787 2.14205 2.10532 2.03581 2.19223 2.02239 2.06856 1.98185 2.14026 2.16101 2.07309 2.06456 2.14554 2.06386 2.10859 2.11073 2.11385 2.14628 2.02303 2.05862 2.19805 2.02650 1.93529 1.86860 1.93505 1.89788 1.92557 1.89989 2.13623 2.05778 2.08850 1.87172 1.91887 1.91754 1.93016 1.93073 1.89494 1.93376 1.94129 1.89973 1.85975 1.83774 1.98872 -3.14158 -0.00399 -0.00579 3.13180 3.12876 -0.01946 -0.00725 3.12772 -1.07141 -3.13923 1.07385 2.06473 -0.00310 -2.07320 -3.13862 0.00974 0.00679 -3.12804 -3.11437 0.02190 0.02332 -3.12360 3.13447 1.03507 -1.04939 -0.00360 -2.10300 2.09573 -3.13299 0.01262 0.02040 -3.11718 0.03706 -3.10864 -3.10684 0.03063 3.09144 -0.04434 -0.04773 3.09968 -0.06521 3.03590 3.07397 -0.10811 -0.63075 1.47853 -2.78591 2.54952 -1.62439 0.39436 -0.00008 -0.00002 -0.00011 -0.00006 0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00008 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00008 -0.00010 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00014 0.00012 -0.00004 -0.00007 0.00012 -0.00007 0.00013 -0.00007 -0.00005 0.00013 -0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00004 -0.00009 0.00000 0.00001 0.00001 0.00024 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00006 0.00002 -0.00007 0.00006 0.00001 -0.00007 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00004 -0.00006 0.00002 0.00005 0.00005 0.00000 -0.00007 -0.00005 0.00004 -0.00013 0.00010 0.00000 0.00000 0.00010 0.00011 -0.00018 -0.00004 0.00002 -0.00013 0.00023 0.00005 -0.00014 -0.00003 0.00005 0.00003 0.00007 0.00005 0.00018 0.00015 0.00016 0.00013 0.00016 0.00012 0.00013 0.00018 0.00014 0.00015 -0.00005 -0.00003 -0.00010 -0.00007 -0.00030 -0.00026 -0.00026 -0.00022 -0.00141 -0.00155 -0.00156 -0.00145 -0.00159 -0.00160 0.00025 0.00027 -0.00050 -0.00048 -0.00033 -0.00035 -0.00040 -0.00042 0.00047 0.00043 0.00054 0.00050 0.00031 0.00052 0.00023 0.00045 0.00052 0.00050 0.00034 0.00031 0.00029 0.00013 -0.00033 0.00017 -0.00007 -0.00003 -0.00001 -0.00004 0.00007 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00008 0.00000 -0.00001 0.00001 -0.00010 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00008 -0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00009 0.00007 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00007 -0.00003 0.00005 -0.00001 -0.00004 -0.00007 0.00005 0.00003 -0.00001 0.00028 0.00009 -0.00021 -0.00026 0.00007 -0.00007 -0.00004 -0.00006 -0.00003 0.00014 0.00016 0.00013 0.00015 0.00010 0.00007 0.00008 0.00011 0.00008 0.00009 -0.00008 -0.00010 -0.00012 -0.00015 -0.00008 -0.00008 -0.00003 -0.00003 0.00080 0.00086 0.00086 0.00076 0.00082 0.00082 0.00009 0.00006 -0.00029 -0.00032 -0.00015 -0.00012 -0.00008 -0.00005 0.00020 0.00020 0.00013 0.00013 0.00002 0.00009 0.00010 0.00017 0.00060 0.00061 0.00020 0.00053 0.00055 0.00013 -0.00047 0.00029 -0.00011 -0.00010 0.00010 -0.00011 0.00020 -0.00008 -0.00006 0.00013 -0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00008 -0.00017 0.00000 0.00000 0.00002 0.00014 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00007 -0.00009 0.00009 0.00001 -0.00009 0.00007 0.00006 -0.00013 0.00001 0.00003 -0.00004 -0.00006 0.00007 -0.00001 -0.00007 0.00011 -0.00005 0.00002 0.00005 0.00008 0.00003 -0.00009 -0.00007 0.00000 -0.00006 0.00007 0.00005 -0.00001 0.00006 0.00004 -0.00013 -0.00002 0.00001 0.00015 0.00032 -0.00017 -0.00040 0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00032 0.00031 0.00029 0.00028 0.00026 0.00019 0.00021 0.00029 0.00022 0.00024 -0.00013 -0.00012 -0.00022 -0.00021 -0.00038 -0.00035 -0.00029 -0.00025 -0.00061 -0.00069 -0.00070 -0.00069 -0.00077 -0.00078 0.00035 0.00034 -0.00079 -0.00080 -0.00049 -0.00047 -0.00048 -0.00047 0.00067 0.00063 0.00067 0.00063 0.00033 0.00061 0.00033 0.00062 0.00112 0.00111 0.00054 0.00084 0.00084 0.00026 3.49513 3.56405 2.39966 2.38205 2.43149 2.62832 2.70280 2.79429 2.63424 2.71999 2.80445 2.56265 1.98886 1.92235 2.72022 2.76935 2.76678 2.08830 2.07750 2.08827 2.90520 2.07573 2.08231 2.08232 2.06787 2.14201 2.10531 2.03585 2.19225 2.02246 2.06847 1.98195 2.14027 2.16092 2.07316 2.06462 2.14541 2.06387 2.10862 2.11070 2.11380 2.14635 2.02301 2.05856 2.19816 2.02645 1.93531 1.86865 1.93512 1.89791 1.92548 1.89981 2.13624 2.05772 2.08856 1.87178 1.91886 1.91760 1.93020 1.93060 1.89492 1.93377 1.94143 1.90005 1.85958 1.83734 1.98876 3.14159 -0.00400 -0.00577 3.13183 3.12908 -0.01914 -0.00696 3.12800 -1.07114 -3.13904 1.07406 2.06502 -0.00287 -2.07296 -3.13874 0.00961 0.00657 -3.12825 -3.11475 0.02155 0.02303 -3.12386 3.13386 1.03438 -1.05009 -0.00429 -2.10377 2.09495 -3.13264 0.01295 0.01961 -3.11799 0.03658 -3.10912 -3.10733 0.03017 3.09211 -0.04371 -0.04706 3.10031 -0.06488 3.03652 3.07430 -0.10749 -0.62963 1.47963 -2.78537 2.55036 -1.62356 0.39462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000024 0.002795 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214897e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 15 15 15 16 16 16 12 11 14 10 11 13 11 12 15 10 23 24 10 12 14 17 18 19 16 20 21 22 25 1.8498 1.8859 1.2699 1.2606 1.2866 1.3909 1.4302 1.4787 1.394 1.4393 1.4841 1.3561 1.0525 1.0173 1.4395 1.4655 1.4642 1.1051 1.0994 1.1051 1.5373 1.0984 1.1019 1.1019 1.0943 -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 = 0.0001|-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 = -0.0001|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 10 11 11 11 12 10 10 23 10 10 12 6 6 8 4 4 6 3 3 7 6 6 6 17 17 18 5 5 9 7 7 7 20 20 21 1 1 1 2 2 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 13 12 15 15 23 24 24 12 14 14 8 9 9 6 7 7 7 9 9 17 18 19 18 19 19 9 16 16 20 21 22 21 22 22 2 14 25 14 25 25 122.7302 120.6257 116.6433 125.6054 115.8747 118.5196 113.5519 122.6277 123.8168 118.7791 118.2905 122.9303 118.2502 120.8134 120.936 121.1149 122.9729 115.911 117.9503 125.9391 116.1098 110.884 107.0628 110.8701 108.7405 110.3271 108.8554 122.3971 117.902 119.662 107.2419 109.943 109.867 110.5901 110.6228 108.572 110.7962 111.2275 108.8463 106.5556 105.2948 113.9453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 15 15 11 11 15 15 11 11 11 12 12 12 23 23 24 24 12 12 14 14 10 10 14 14 10 10 12 12 5 5 5 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 8 9 8 9 4 7 4 7 17 18 19 17 18 19 4 6 4 6 3 9 3 9 20 21 22 20 21 22 6 9 6 9 6 8 6 8 3 7 3 7 5 16 5 16 1 2 25 1 2 180.0007 -0.2288 -0.3316 179.4389 179.2648 -1.1147 -0.4153 179.2051 -61.3872 -179.8646 61.527 118.3001 -0.1773 -118.7858 -179.8294 0.558 0.3891 -179.2235 -178.4401 1.2545 1.3361 -178.9692 179.5917 59.305 -60.1255 -0.2061 -120.4928 120.0767 -179.507 0.7229 1.1688 -178.6014 2.1235 -178.1122 -178.0091 1.7552 177.1264 -2.5405 -2.7345 177.5986 -3.7363 173.9445 176.1252 -6.194 -36.1391 84.7133 -159.6209 146.0767 -93.0709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0098999999999 AuxInfo=1/0/N:13,15,9,14,16,10,12,11,1,2,8,6,7,5,3,4/E:(9,10)/CRV:3.3,4.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:25ClClO1O1O1NNNC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;;;;;s6s8s9;s4s6s7;s3s7s9;s6;s5s9;s7;s1s2s14;s13;s13;s13;s15;s15;s15;s8;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854931 0.000000 4.341533 2.898710 0.000000 8.081080 6.330512 4.594991 0.000000 2.802346 3.551519 4.118837 6.289230 0.000000 6.454531 5.251894 4.069803 2.302312 4.234416 0.000000 6.058034 4.329372 2.273383 2.322383 4.806043 2.416812 0.000000 5.329079 5.090110 4.802564 4.688928 2.593855 2.386632 4.184552 0.000000 4.074209 3.192657 2.388248 4.095757 2.353616 2.436777 2.454609 2.431633 0.000000 5.180381 4.388631 3.637120 3.588091 2.833335 1.404931 2.818740 1.367848 1.416092 0.000000 6.879359 5.261179 3.578743 1.213720 5.109426 1.454202 1.399809 3.738378 2.884137 2.507111 0.000000 4.625159 3.173024 1.215758 3.650749 3.629687 2.860549 1.449590 3.749814 1.446749 2.493999 2.524996 0.000000 7.689087 6.596519 5.552343 2.712829 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6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97437 1.01071 1.08854 0.90875 1.78266 1.80279 1.80306 0.22884 0.22704 0.22720 0.66952 0.92737 0.92858 0.49887 0.92263 0.94396 0.74383 1.22402 0.97414 1.01146 1.08742 0.91333 1.80278 1.79821 1.78749 0.22724 0.22762 0.22845 0.92458 0.86642 0.73153 0.93406 0.84559 0.59113 1.13241 0.85924 0.96642 0.85031 1.25775 1.12268 1.04392 0.38518 0.26022 0.35471 1.13243 0.85925 0.97060 0.83634 1.05859 1.29419 1.06558 0.20647 0.42133 0.37764 1.13241 0.85927 0.96565 0.85759 1.28779 1.12742 1.00346 0.39506 0.24301 0.36984 1.15919 0.83106 0.82009 0.73165 0.95276 0.96278 1.16379 0.06698 0.13305 0.42219 1.15925 0.83096 0.82633 0.72646 0.97330 0.96072 1.13712 0.07769 0.12840 0.41290 1.15907 0.83128 0.82146 0.76262 1.04147 0.95997 1.14976 0.27411 0.16733 0.48802 1.17406 0.81402 0.73175 0.44995 0.89258 0.87843 0.93184 -0.00435 -0.05314 0.28227 1.17446 0.81398 0.77667 0.25481 0.84692 0.90112 0.77831 -0.03659 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0098999999999 AuxInfo=1/0/N:13,15,9,14,16,10,12,11,1,2,8,6,7,5,3,4/E:(9,10)/CRV:3.3,4.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:25ClClO1O1O1NNNC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;;;;;s6s8s9;s4s6s7;s3s7s9;s6;s5s9;s7;s1s2s14;s13;s13;s13;s15;s15;s15;s8;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074948 0.000000 4.355064 3.657372 0.000000 8.159968 7.206958 4.656301 0.000000 2.998437 3.368511 4.295656 6.363654 0.000000 6.493202 5.801882 4.125052 2.344701 4.233307 0.000000 6.093547 5.196465 2.323267 2.333470 4.876668 2.393943 0.000000 5.380368 5.151119 4.858979 4.702414 2.531669 2.357792 4.147698 0.000000 4.102137 3.601237 2.438240 4.162107 2.412065 2.461284 2.464935 2.432720 0.000000 5.233669 4.742970 3.697644 3.617790 2.842604 1.390907 2.792700 1.356096 1.439476 0.000000 6.914646 6.040275 3.631130 1.260578 5.135480 1.430152 1.394014 3.690878 2.901723 2.476090 0.000000 4.670700 3.925154 1.269900 3.671202 3.750167 2.859295 1.439293 3.750663 1.465523 2.500220 2.520134 0.000000 7.708133 7.056477 5.601875 2.755372 5.160609 1.478712 3.733131 2.787173 3.820604 2.493340 2.475603 4.337595 0.000000 2.800756 2.751714 3.014002 5.623766 1.286635 3.777170 3.838627 2.833626 1.464207 2.492758 4.364040 2.573846 4.984457 0.000000 7.008180 6.012517 2.749280 2.741850 6.220296 3.739484 1.484079 5.630571 3.829311 4.276314 2.439560 2.512724 4.914681 5.082716 0.000000 1.849792 1.885859 2.791951 6.570435 2.422788 5.052625 4.458816 4.367627 2.595200 3.900082 5.333745 3.026695 6.374047 1.537296 5.390809 0.000000 7.948951 7.036480 6.112874 3.497818 5.211415 2.138416 4.380818 2.800275 4.179156 2.824473 3.204925 4.855270 1.105079 5.186476 5.591491 6.600472 0.000000 8.555528 7.786156 5.975875 2.192410 6.149148 2.085471 3.842155 3.858988 4.546548 3.369315 2.453175 4.759564 1.099366 5.837558 4.755991 7.136727 1.791771 0.000000 7.785909 7.549116 6.091998 3.506923 5.217448 2.138223 4.375620 2.797483 4.184803 2.825185 3.207823 4.846353 1.105052 5.206943 5.583350 6.658860 1.814045 1.793037 0.000000 6.539255 5.585003 2.201834 3.815380 6.225296 4.485221 2.091739 6.080927 3.963990 4.738897 3.339459 2.506153 5.787246 4.993021 1.098416 4.983508 6.427879 5.747366 6.414946 0.000000 7.622247 6.953376 3.503313 2.712968 6.836647 4.060455 2.128914 6.073940 4.462902 4.754473 2.722522 3.238759 5.071887 5.751199 1.101914 6.131113 5.895790 4.773845 5.607649 1.808881 0.000000 7.769263 6.382535 3.511940 2.718297 6.826718 4.070813 2.127952 6.081502 4.450587 4.757512 2.727246 3.235393 5.089812 5.723094 1.101909 6.050800 5.632223 4.794955 5.907470 1.809235 1.789374 0.000000 4.593251 4.624784 4.915570 5.598498 1.638889 3.274954 4.696521 1.052470 2.531117 2.021704 4.494829 3.986460 3.838517 2.337184 6.166624 3.818384 3.801566 4.904607 3.796233 6.455670 6.675918 6.681423 0.000000 6.345062 6.088894 5.757082 4.829107 3.441993 2.589371 4.749287 1.017266 3.371544 2.088403 4.017575 4.585892 2.430385 3.848399 6.203096 5.381467 2.264941 3.525697 2.271500 6.778447 6.563410 6.572161 1.825988 0.000000 2.434521 2.417148 1.995445 6.301727 3.331608 5.131573 4.039002 4.919347 2.755369 4.183341 5.124754 2.631773 6.551422 2.219505 4.730700 1.094269 6.909242 7.184771 6.881809 4.168718 5.442028 5.453701 4.545755 5.929989 0.000000 0.7306427 0.2621472 0.2179931 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6611 LenP2D= 21520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.23D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1618.93175807914 -1618.46971953855 0.462038540590 -1619.21009718862 -0.740377650072 -1619.26521057316 -0.055113384541 -1619.28866357446 -0.023453001299 -1619.29625584162 -0.007592267156 -1619.29720822367 -0.000952382049 -1619.29728452458 -0.000076300918 -1619.29729364959 -0.000009125009 -1619.29758591717 -0.000292267577 -1619.29758570124 0.000000215927 -1619.29758609816 -0.000000396914 -1619.29758635367 -0.000000255514 -1619.29758640205 -0.000000048379 -1619.29758640452 -0.000000002472 -1619.29758640465 -0.000000000125 -1619.29758640465 0.000000000000 -1619.29758640467 -0.000000000024 -1619.29758640 18 1.614427527517e+03 -6.624857929109e+03 1.989820761687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78640492e+00 -1.81224086e+00 6.04656275e-02 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 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.045106096 -0.009918024 -0.010036952 0.009928748 0.028239907 0.042509178 -0.034460685 0.058407773 -0.024964412 0.064328907 0.010031147 0.008698878 -0.036691156 -0.069343114 0.003816554 -0.006489846 -0.002782495 -0.001686014 0.008267594 -0.003860398 0.001700032 -0.008380283 0.001114553 0.001588541 -0.003992383 0.002949292 0.000667731 0.010409617 -0.006663591 0.000230174 -0.061581603 -0.009876795 -0.007858865 0.048734784 -0.043207597 0.015941087 0.007122156 0.003391085 0.000241006 0.035180303 0.048342586 -0.008980391 -0.001848855 0.002610099 -0.003759285 0.016893431 0.005401797 -0.038856979 -0.002778051 -0.001217285 0.000914568 -0.011129628 0.002522739 -0.001841049 -0.002738691 -0.001464728 -0.001110389 -0.000074987 -0.006691117 0.003475677 -0.001274909 -0.003066817 0.001874795 0.000463321 -0.000718956 0.000624415 0.006996724 0.012552893 -0.001752937 0.011316786 -0.006002400 0.002510824 -0.003095198 -0.010750553 0.016053811 0.069343114 0.021920325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.32693501854 -1619.32695549000 -0.000020471455 -1619.32695524859 0.000000241410 -1619.32695569522 -0.000000446631 -1619.32695572369 -0.000000028473 -1619.32695573748 -0.000000013791 -1619.32695573767 -0.000000000187 -1619.32695573770 -0.000000000035 -1619.32695573773 -0.000000000029 -1619.32695574 9 1.613648904538e+03 -6.552824142317e+03 1.954024331157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700436 -100.699531 -18.777259 -18.777014 -18.764818 -14.103585 -14.081310 -14.059566 -10.071007 -10.053685 -10.040710 -10.020358 -10.007367 -9.973017 -9.953593 -9.939225 -9.178897 -9.178227 -7.005198 -7.004558 -6.991168 -6.990510 -6.990304 -6.989373 -1.017687 -0.979593 -0.974991 -0.948767 -0.890039 -0.868057 -0.807926 -0.761950 -0.739369 -0.701221 -0.678827 -0.653179 -0.621649 -0.610842 -0.568316 -0.537728 -0.506956 -0.502606 -0.480085 -0.467541 -0.449963 -0.436760 -0.434805 -0.417216 -0.414417 -0.404571 -0.389225 -0.386497 -0.382014 -0.379154 -0.374080 -0.360597 -0.359615 -0.339172 -0.280376 -0.274710 -0.269581 -0.265794 -0.258627 -0.257286 -0.254077 -0.237228 -0.232676 -0.230953 -0.116282 -0.076609 -0.056125 -0.042142 0.005750 0.018593 0.043855 0.063766 0.071499 0.072245 0.083379 0.105162 0.113981 0.124450 0.135467 0.136493 0.146593 0.155350 0.162576 0.171571 0.172655 0.189229 0.202262 0.215747 0.217981 0.223834 0.231681 0.249555 0.257732 0.265217 0.272281 0.284234 0.287712 0.301368 0.304191 0.314322 0.322824 0.334775 0.347612 0.359251 0.375533 0.381963 0.384862 0.395552 0.402927 0.422781 0.425129 0.452746 0.473160 0.477117 0.487117 0.498256 0.505893 0.516230 0.560715 0.581099 0.590496 0.597513 0.627666 0.632157 0.649186 0.675224 0.692147 0.700905 0.717536 0.724209 0.740727 0.759969 0.762106 0.770682 0.774764 0.800616 0.824543 0.848397 0.861154 0.870535 0.892741 0.915223 0.929708 0.964719 0.979862 1.006828 1.016702 1.027148 1.039055 1.062276 1.069467 1.079032 1.094622 1.108139 1.143009 1.159253 1.176157 1.204387 1.260142 1.281670 1.376351 1.417623 1.451895 1.651649 1.668882 1.708260 5.874065 5.898217 5.901000 5.907865 5.915330 5.926864 8.647753 8.711231 22.267813 22.371004 22.509450 22.521628 22.540468 22.557527 22.576712 22.687639 31.427009 31.461608 31.494120 41.518343 41.530431 41.545949 217.526485 217.587994 137.017063 137.017003 29.117257 29.116790 29.117028 22.044871 22.044713 22.044385 15.958368 15.956958 15.956453 15.956569 15.957147 15.956705 15.952876 15.956984 21.398581 21.398317 20.479216 20.478775 20.497574 20.497302 20.498708 20.498808 2.214444 2.491449 2.491793 2.176579 2.257078 2.085412 2.383799 1.719912 3.145809 1.688407 1.701913 2.053351 1.842684 1.784445 1.589453 1.781692 1.562589 1.721842 1.132089 1.589464 1.521132 1.136321 1.710674 1.705771 1.682440 2.014082 1.452348 1.904524 1.953989 1.943141 1.603388 1.458892 1.651410 1.943766 2.321256 1.919965 2.366781 2.401061 2.392989 2.319292 2.277785 2.430455 1.903419 2.476914 2.210325 2.129394 2.471978 2.622712 2.446175 1.477083 1.814623 2.167068 1.337375 1.675790 1.823156 1.762324 2.178813 1.707402 1.531142 1.340233 1.836015 1.953184 0.930249 1.745226 1.404475 1.400685 1.941904 1.359341 1.457058 1.958780 1.991936 1.795722 1.474751 1.873434 1.840321 1.639178 1.645982 1.782165 1.798071 1.430718 2.187595 1.518263 2.145513 2.591355 1.849055 2.288541 2.404006 2.044658 2.078012 2.142320 2.568638 3.077189 1.832842 2.554059 3.370580 2.654363 2.438075 2.107730 2.296238 2.247808 2.831757 2.885649 2.603543 2.426910 2.497623 2.968791 2.853307 2.726978 3.032705 3.030624 2.881871 3.009478 2.770384 2.724384 2.706111 2.706337 2.749813 2.742613 3.019847 3.083694 2.961218 2.970474 2.819988 3.149641 2.828353 3.028123 3.184231 2.601691 2.983812 2.908963 2.576195 3.122470 2.997947 2.912493 3.010199 2.691303 2.935285 2.936399 2.972714 2.933606 3.509255 3.967838 4.106502 5.185905 5.235718 5.226494 16.524811 16.522196 16.552584 16.518318 16.515523 16.585969 34.774456 34.774711 57.409048 57.400026 57.399361 57.401445 57.396154 57.396996 57.391273 57.386628 80.072012 80.074172 80.072608 105.844649 105.843839 105.843175 561.716663 561.783015 1.613648904538D+03 PT3524.800S 2018-02-12T21:38:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O N N N C C C C C C C C H H H H H H H H H 0.087262 0.080694 -0.232824 -0.222407 -0.241509 -0.243549 -0.233131 -0.655103 -0.097424 0.363340 0.236977 0.225223 -0.665095 0.340348 -0.603146 -0.817581 0.242852 0.300686 0.245074 0.273949 0.251929 0.250160 0.403448 0.338618 0.371208 0.00000 -14.10358 -14.08131 -14.05957 -10.07101 -10.05368 -10.04071 -10.02036 -10.00737 -9.97302 -9.95359 -9.93922 -9.17890 -9.17823 -7.00520 -7.00456 -6.99117 -6.99051 -6.99030 -6.98937 -1.01769 -0.97959 -0.97499 -0.94877 -0.89004 -0.86806 -0.80793 -0.76195 -0.73937 -0.70122 -0.67883 -0.65318 -0.62165 -0.61084 -0.56832 -0.53773 -0.50696 -0.50261 -0.48009 -0.46754 -0.44996 -0.43676 -0.43481 -0.41722 -0.41442 -0.40457 -0.38922 -0.38650 -0.38201 -0.37915 -0.37408 -0.36060 -0.35962 -0.33917 -0.28038 -0.27471 -0.26958 -0.26579 -0.25863 -0.25729 -0.25408 -0.23723 -0.23268 -0.23095 -0.11628 -0.07661 -0.05613 -0.04214 0.00575 0.01859 0.04386 0.06377 0.07150 0.07225 0.08338 0.10516 0.11398 0.12445 0.13547 0.13649 0.14659 0.15535 0.16258 0.17157 0.17265 0.18923 0.20226 0.21575 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97452 1.01140 1.09086 0.91722 1.78795 1.80291 1.79611 0.22870 0.22733 0.22801 0.73256 0.92542 0.83700 0.67181 0.94536 0.81472 0.74386 1.22399 0.97453 1.01168 1.09002 0.92187 1.80121 1.80155 1.78396 0.22773 0.22772 0.22926 0.90050 0.90460 0.67909 0.93959 0.94497 0.58303 1.13250 0.85919 0.96947 0.87422 1.24567 1.09008 1.04683 0.41070 0.27435 0.38355 1.13252 0.85917 0.97400 0.86064 1.02153 1.29508 1.06348 0.21982 0.43259 0.39449 1.13249 0.85921 0.96629 0.89201 1.27654 1.08128 1.02197 0.42631 0.24146 0.38833 1.15915 0.83107 0.82155 0.71288 0.96206 0.97450 1.16169 0.05182 0.12377 0.41630 1.15923 0.83098 0.82743 0.71512 0.97026 0.97291 1.13576 0.06393 0.12637 0.41620 1.15911 0.83120 0.82511 0.77452 1.05649 0.95969 1.12549 0.28377 0.16511 0.47736 1.17412 0.81404 0.73149 0.48907 0.88405 0.86797 0.92141 -0.03293 -0.06926 0.28785 1.17445 0.81399 0.77836 0.24482 0.84912 0.90576 0.77604 -0.03840 -0.03381 0.15425 1.17443 0.81440 0.79084 0.13500 0.87093 0.84211 0.79796 0.03525 0.14353 0.15611 1.17451 0.81387 0.78492 0.26289 0.82744 0.90159 0.76264 0.03190 0.07230 0.15893 1.17421 0.81435 0.73143 0.73106 0.92502 0.82673 0.94912 0.20700 0.11646 0.18546 1.17459 0.81384 0.78343 0.31641 0.90804 0.85445 0.70985 -0.03925 -0.06110 0.17678 1.17424 0.81435 0.73606 0.70770 0.93660 0.79258 0.96275 0.15721 0.10531 0.21253 1.17462 0.81376 0.72100 1.01194 0.78904 0.96669 0.74177 0.15524 0.21475 0.13398 0.50862 0.24597 0.49890 0.19843 0.50853 0.24603 0.50253 0.21680 0.50837 0.23991 0.50827 0.23879 0.44417 0.14740 0.49067 0.16457 0.49362 0.10901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O N N N C C C C C C C C H H H H H H H H H 0.040278 0.010837 -0.286565 -0.253321 -0.285902 -0.214779 -0.218184 -0.657852 -0.067822 0.375431 0.239451 0.209006 -0.660851 0.362950 -0.599325 -0.722775 0.245408 0.302676 0.245440 0.280672 0.251720 0.252943 0.408431 0.344765 0.397368 0.00000 2.10300252e+00 -1.77269004e+00 1.77588586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3453 -4.5057 0.4514 7.0055 -130.2463 -92.3394 -107.0840 -4.6192 0.3857 -3.1132 -20.3564 17.5505 2.8059 -4.6192 0.3857 -3.1132 168.5736 -72.1756 31.0923 96.8177 -6.1416 6.9803 57.5168 -5.5637 20.0287 -4.2443 -4803.2645 -1324.6691 -444.7927 199.2547 -63.2794 209.5821 30.3289 -72.7689 64.3491 -920.5678 -787.6966 -326.0156 0.9625 -18.7597 78.9054 0 -1619.3269557 5.584E-9 3.785E-5 -15.134476,13.0483664,2.0861096,-3.4342574,0.2867313,-2.314601 C01 [X(C8H9Cl2N3O3)] 2.1030025 -1.77269 0.1775886 @ 0.000061906 0.000024878 0.000052923 0.000014707 0.000001267 -0.000013103 0.000056695 -0.000088379 0.000044265 -0.000059641 -0.000025770 -0.000017640 -0.000020820 -0.000020083 0.000010959 -0.000030018 -0.000062526 0.000009011 0.000065544 -0.000017849 -0.000002660 0.000011419 0.000007060 0.000045627 -0.000042136 0.000004160 -0.000010457 0.000065598 -0.000007682 0.000002021 0.000053365 0.000091380 0.000011531 -0.000140868 0.000060815 -0.000037193 -0.000011793 0.000030017 0.000005283 0.000070998 0.000065887 0.000022368 -0.000020810 -0.000015989 -0.000003777 -0.000054668 -0.000053966 -0.000087775 -0.000002923 -0.000003818 -0.000000680 0.000003192 -0.000002760 -0.000003432 0.000006121 -0.000009481 0.000003621 -0.000002421 0.000014164 -0.000007747 -0.000002264 -0.000000304 -0.000007920 -0.000002530 0.000004275 -0.000007169 -0.000014758 -0.000013675 -0.000009112 -0.000005040 0.000001974 -0.000013584 0.000001145 0.000016405 0.000014642 257.0098999999999 AuxInfo=1/0/N:13,15,9,14,16,10,12,11,1,2,8,6,7,5,3,4/E:(9,10)/CRV:3.3,4.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:25ClClO1O1O1NNNC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;;;;;s6s8s9;s4s6s7;s3s7s9;s6;s5s9;s7;s1s2s14;s13;s13;s13;s15;s15;s15;s8;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000255894 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0098999999999 0 1 AuxInfo=1/0/N:13,15,9,14,16,10,12,11,1,2,8,6,7,5,3,4/E:(9,10)/CRV:3.3,4.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:25ClClO1O1O1NNNC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;;;;;s6s8s9;s4s6s7;s3s7s9;s6;s5s9;s7;s1s2s14;s13;s13;s13;s15;s15;s15;s8;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2082.inp" -scrdir="/scratch/" chk=000255894-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 000255894 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000260 0.000056 0.151265 0.032970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.813667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.8239462691 194 444 194 68 68 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0098999999999 AuxInfo=1/0/N:13,15,9,14,16,10,12,11,1,2,8,6,7,5,3,4/E:(9,10)/CRV:3.3,4.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:25ClClO1O1O1NNNC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;;;;;s6s8s9;s4s6s7;s3s7s9;s6;s5s9;s7;s1s2s14;s13;s13;s13;s15;s15;s15;s8;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074948 0.000000 4.355064 3.657372 0.000000 8.159968 7.206958 4.656300 0.000000 2.998437 3.368511 4.295656 6.363654 0.000000 6.493201 5.801881 4.125052 2.344702 4.233307 0.000000 6.093547 5.196465 2.323267 2.333470 4.876668 2.393943 0.000000 5.380367 5.151118 4.858979 4.702414 2.531669 2.357791 4.147698 0.000000 4.102137 3.601238 2.438240 4.162107 2.412065 2.461283 2.464935 2.432720 0.000000 5.233669 4.742970 3.697644 3.617790 2.842604 1.390906 2.792700 1.356096 1.439476 0.000000 6.914645 6.040275 3.631129 1.260578 5.135480 1.430153 1.394013 3.690878 2.901723 2.476090 0.000000 4.670699 3.925154 1.269900 3.671202 3.750166 2.859295 1.439293 3.750663 1.465522 2.500219 2.520134 0.000000 7.708133 7.056477 5.601875 2.755373 5.160609 1.478713 3.733132 2.787173 3.820604 2.493340 2.475604 4.337595 0.000000 2.800756 2.751714 3.014002 5.623765 1.286635 3.777170 3.838627 2.833626 1.464208 2.492758 4.364039 2.573845 4.984457 0.000000 7.008179 6.012517 2.749280 2.741850 6.220296 3.739485 1.484079 5.630572 3.829311 4.276314 2.439560 2.512725 4.914682 5.082716 0.000000 1.849791 1.885860 2.791951 6.570436 2.422788 5.052625 4.458817 4.367627 2.595201 3.900083 5.333745 3.026695 6.374047 1.537296 5.390810 0.000000 7.948951 7.036480 6.112874 3.497818 5.211415 2.138415 4.380818 2.800276 4.179156 2.824473 3.204925 4.855270 1.105078 5.186476 5.591492 6.600473 0.000000 8.555527 7.786156 5.975875 2.192411 6.149148 2.085471 3.842155 3.858988 4.546548 3.369315 2.453175 4.759565 1.099365 5.837558 4.755992 7.136728 1.791771 0.000000 7.785909 7.549116 6.091997 3.506923 5.217449 2.138223 4.375620 2.797483 4.184802 2.825185 3.207823 4.846353 1.105052 5.206943 5.583350 6.658861 1.814044 1.793037 0.000000 6.539255 5.585004 2.201835 3.815379 6.225296 4.485222 2.091739 6.080927 3.963990 4.738897 3.339459 2.506154 5.787247 4.993021 1.098416 4.983509 6.427880 5.747367 6.414946 0.000000 7.622247 6.953377 3.503313 2.712967 6.836648 4.060456 2.128914 6.073940 4.462902 4.754473 2.722522 3.238760 5.071888 5.751199 1.101913 6.131114 5.895790 4.773846 5.607649 1.808881 0.000000 7.769263 6.382535 3.511940 2.718296 6.826718 4.070813 2.127952 6.081502 4.450587 4.757512 2.727245 3.235394 5.089812 5.723094 1.101909 6.050801 5.632223 4.794955 5.907469 1.809235 1.789373 0.000000 4.593251 4.624784 4.915570 5.598499 1.638889 3.274954 4.696522 1.052470 2.531117 2.021705 4.494829 3.986460 3.838517 2.337185 6.166625 3.818384 3.801567 4.904607 3.796234 6.455670 6.675919 6.681424 0.000000 6.345062 6.088894 5.757082 4.829107 3.441994 2.589370 4.749287 1.017266 3.371544 2.088403 4.017574 4.585891 2.430384 3.848399 6.203096 5.381468 2.264941 3.525697 2.271500 6.778447 6.563410 6.572161 1.825988 0.000000 2.434521 2.417149 1.995446 6.301727 3.331608 5.131573 4.039002 4.919347 2.755370 4.183342 5.124754 2.631773 6.551423 2.219506 4.730701 1.094269 6.909243 7.184772 6.881809 4.168719 5.442029 5.453702 4.545755 5.929990 0.000000 C8H9Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0098999999999 AuxInfo=1/0/N:13,15,9,14,16,10,12,11,1,2,8,6,7,5,3,4/E:(9,10)/CRV:3.3,4.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:25ClClO1O1O1NNNC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;;;;;s6s8s9;s4s6s7;s3s7s9;s6;s5s9;s7;s1s2s14;s13;s13;s13;s15;s15;s15;s8;s8;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7306426 0.2621472 0.2179931 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= 7503 NPrTT= 37489 LenC2= 6611 LenP2D= 21520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.23D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1618.94669494857 -1618.26295336304 0.683741585532 -1618.88975132930 -0.626797966263 -1619.28438107057 -0.394629741273 -1619.26167558894 0.022705481629 -1619.30022539399 -0.038549805047 -1619.32641659499 -0.026191200996 -1619.32683809786 -0.000421502878 -1619.32691053784 -0.000072439980 -1619.32692596947 -0.000015431624 -1619.32692817511 -0.000002205646 -1619.32691718279 0.000010992323 -1619.32691753720 -0.000000354413 -1619.32691726595 0.000000271252 -1619.32691759953 -0.000000333573 -1619.32691761251 -0.000000012982 -1619.32691761272 -0.000000000211 -1619.32691761283 -0.000000000110 -1619.32691761284 -0.000000000016 -1619.32691761284 0.000000000007 -1619.32691761 20 1.613649012295e+03 -6.552824318676e+03 1.954024442499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613068. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.10D-14 1.28D-09 XBig12= 4.50D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.10D-14 1.28D-09 XBig12= 2.03D+02 2.40D+00. 75 vectors produced by pass 2 Test12= 1.10D-14 1.28D-09 XBig12= 4.73D-01 7.25D-02. 75 vectors produced by pass 3 Test12= 1.10D-14 1.28D-09 XBig12= 8.85D-04 3.36D-03. 64 vectors produced by pass 4 Test12= 1.10D-14 1.28D-09 XBig12= 4.60D-07 5.59D-05. 16 vectors produced by pass 5 Test12= 1.10D-14 1.28D-09 XBig12= 3.52D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.28D-09 XBig12= 3.70D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.190 2.728 146.147 -6.340 -1.443 89.946 369.708 17.674 301.608 -20.117 -4.013 159.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1312.300S 2018-02-12T21:43:55.000+01:00 -100.70043 -100.69953 -18.77725 -18.77701 -18.76482 -14.10359 -14.08131 -14.05957 -10.07100 -10.05368 -10.04071 -10.02035 -10.00737 -9.97302 -9.95358 -9.93922 -9.17889 -9.17823 -7.00519 -7.00456 -6.99116 -6.99051 -6.99030 -6.98937 -1.01769 -0.97959 -0.97499 -0.94877 -0.89004 -0.86806 -0.80793 -0.76195 -0.73937 -0.70122 -0.67883 -0.65318 -0.62165 -0.61084 -0.56832 -0.53773 -0.50696 -0.50261 -0.48009 -0.46754 -0.44996 -0.43676 -0.43480 -0.41722 -0.41441 -0.40457 -0.38922 -0.38650 -0.38201 -0.37915 -0.37408 -0.36059 -0.35961 -0.33917 -0.28037 -0.27471 -0.26958 -0.26579 -0.25862 -0.25728 -0.25408 -0.23723 -0.23267 -0.23095 -0.11628 -0.07661 -0.05612 -0.04214 0.00575 0.01859 0.04385 0.06376 0.07151 0.07225 0.08337 0.10514 0.11398 0.12445 0.13547 0.13650 0.14660 0.15535 0.16252 0.17156 0.17264 0.18921 0.20226 0.21574 0.21795 0.22382 0.23168 0.24955 0.25771 0.26520 0.27228 0.28423 0.28771 0.30135 0.30417 0.31424 0.32284 0.33479 0.34764 0.35927 0.37550 0.38195 0.38486 0.39554 0.40291 0.42279 0.42513 0.45274 0.47319 0.47710 0.48712 0.49826 0.50591 0.51622 0.56073 0.58109 0.59051 0.59753 0.62767 0.63214 0.64919 0.67522 0.69217 0.70089 0.71756 0.72425 0.74072 0.75998 0.76209 0.77069 0.77476 0.80060 0.82456 0.84839 0.86116 0.87054 0.89273 0.91522 0.92967 0.96472 0.97986 1.00684 1.01671 1.02715 1.03907 1.06222 1.06947 1.07906 1.09460 1.10810 1.14299 1.15922 1.17614 1.20439 1.26012 1.28167 1.37635 1.41759 1.45188 1.65165 1.66888 1.70825 5.87407 5.89827 5.90102 5.90788 5.91533 5.92685 8.64775 8.71123 22.26782 22.37101 22.50945 22.52163 22.54047 22.55753 22.57671 22.68765 31.42700 31.46161 31.49411 41.51835 41.53043 41.54595 217.52649 217.58800 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O N N N C C C C C C C C H H H H H H H H H 0.040295 0.010866 -0.286530 -0.253340 -0.285894 -0.214816 -0.217996 -0.657818 -0.067659 0.375343 0.239432 0.208815 -0.660777 0.362832 -0.599286 -0.722811 0.245399 0.302668 0.245432 0.280686 0.251716 0.252924 0.408422 0.344763 0.397334 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O O N N N C C C C C C C C 0.040295 0.010866 -0.286530 -0.253340 -0.285894 -0.214816 -0.217996 0.095366 -0.067659 0.375343 0.239432 0.208815 0.132722 0.362832 0.186040 -0.325477 0.00000 -2.36624970e+00 1.41299132e+00 -3.24046153e-02 1.96189767e+02 2.72796165e+00 1.46147328e+02 -6.33990182e+00 -1.44285485e+00 8.99464787e+01 -6.6976 -2.3423 -0.0030 -0.0022 -0.0020 4.0752 14.4269 37.3569 70.4577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7746 37.3321 70.4510 95.4668 102.8208 128.5518 133.2275 166.1924 183.2229 202.2155 222.2509 293.3544 298.5156 308.6652 312.6599 328.7155 393.4620 395.2946 415.7053 435.8335 456.1475 501.8692 532.5348 592.1204 626.4386 656.9777 670.6962 700.3449 724.3102 731.6548 749.3645 788.0216 854.7339 929.5011 961.7127 982.0403 1046.0471 1074.1805 1126.6990 1131.9101 1164.2793 1201.5460 1215.1182 1227.9164 1246.1450 1264.2495 1316.9407 1359.4798 1391.2573 1421.0905 1431.6260 1475.0373 1478.8964 1480.6278 1500.9078 1514.3903 1565.5382 1591.2277 1607.6379 1642.2259 2986.7361 3008.7420 3017.6897 3074.3681 3110.4238 3127.8357 3147.9459 3150.5005 3624.4419 14.4914 8.7764 6.0178 1.9931 1.6074 4.5008 6.7039 9.6575 5.9544 2.5779 1.7370 10.6098 4.9918 6.0659 6.0074 3.2777 10.0867 5.2475 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