Gaussian 09 GINC-KIMIK2020 CBGUSER 000239301 EM64L-G09RevD.01 5-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 231.0370999999999 0 1 AuxInfo=1/0/N:15,8,11,10,13,9,5,6,14,12,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClN2NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s4s5;s5;s6;s6;s5;s1s9;s10;s2s12s13;s11;s8;s8;s8;s9;s10;s11;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4768.inp" -scrdir="/scratch/" chk=000239301.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 000239301 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R26 R27 1 2 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 13 13 15 15 15 12 14 6 7 7 26 27 7 8 11 9 10 16 17 18 12 19 13 20 15 21 14 14 22 23 24 25 1.719 1.714 1.416 1.304 1.4084 1.0063 1.008 1.5007 1.4907 1.3412 1.4106 1.414 1.1044 1.0992 1.0976 1.394 1.0882 1.3913 1.0908 1.4879 1.0946 1.3975 1.4014 1.0917 1.0999 1.1014 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 6 7 7 26 7 7 8 3 3 9 3 3 4 5 5 5 16 16 17 6 6 12 6 6 13 5 5 15 1 1 9 10 10 14 2 2 12 11 11 11 23 23 24 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 26 27 27 8 11 11 9 10 10 4 5 5 16 17 18 17 18 18 12 19 19 13 20 20 15 21 21 9 14 14 14 22 22 12 13 13 23 24 25 24 25 25 125.8497 119.6208 119.9846 115.0935 113.8035 119.7512 126.4319 121.745 117.939 120.081 126.3655 118.7605 114.7312 110.159 112.3171 112.0458 107.1702 107.2498 107.643 118.9075 120.6924 120.3657 120.1154 119.2849 120.5943 125.0441 120.5457 114.4067 119.1897 119.7886 121.0207 119.7595 120.466 119.7746 120.2385 119.6478 120.1136 113.1217 110.5426 111.3157 106.938 107.3968 107.2404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 7 7 6 6 26 26 27 27 8 8 11 11 7 7 7 11 11 11 7 7 8 8 3 3 10 10 3 3 9 9 6 6 19 19 6 6 20 20 5 5 5 21 21 21 1 1 9 9 10 10 22 22 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 9 10 4 5 3 5 3 5 3 4 3 4 16 17 18 16 17 18 15 21 15 21 12 19 12 19 13 20 13 20 1 14 1 14 14 22 14 22 23 24 25 23 24 25 2 13 2 13 2 12 2 12 -61.7763 123.7912 -8.0386 176.5508 168.9573 -15.4718 15.9217 -168.5074 -71.7223 112.3455 107.0311 -68.9011 62.8766 -177.7413 -56.4295 -115.7783 3.6038 124.9157 -179.3861 -0.1023 -0.8037 178.4801 -174.2375 3.6394 0.0781 177.9549 174.5427 -4.62 0.0139 -179.1488 179.9654 -0.3767 2.0814 -178.2607 0.1873 -179.793 179.339 -0.6414 -6.7969 113.0906 -127.8333 173.8805 -66.232 52.8441 0.114 -179.761 -179.5419 0.5832 179.6419 -0.4824 -0.3776 179.4981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 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= 36934 LenC2= 6457 LenP2D= 20783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.24D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00506 0.00841 0.01026 0.01526 0.01538 0.01590 0.01806 0.01915 0.01981 0.02052 0.02083 0.02102 0.02116 0.02126 0.02146 0.02155 0.02921 0.03059 0.03910 0.07072 0.07147 0.07433 0.07668 0.13979 0.15819 0.15900 0.15980 0.15995 0.16001 0.16013 0.16024 0.16067 0.16138 0.16199 0.16707 0.21402 0.22099 0.23359 0.23916 0.24525 0.24734 0.24997 0.25043 0.25528 0.27176 0.29195 0.30227 0.30431 0.33257 0.33538 0.33696 0.33724 0.33889 0.33974 0.34029 0.34085 0.34245 0.34579 0.34724 0.34769 0.35229 0.38054 0.41324 0.41822 0.42906 0.44530 0.45581 0.46207 0.46412 0.46822 0.46927 0.48849 0.60359 0.66507 RFO step: Lambda=-4.42210724D-08. 1 2 0.00077034 0.00000081 0.00000079 0.00000016 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 R26 R27 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 A43 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 D51 D52 3.43666 3.42617 2.66712 2.49971 2.62930 1.92008 1.92533 2.83922 2.86336 2.58793 2.70067 2.69266 2.08451 2.08148 2.09263 2.65876 2.06778 2.65926 2.06658 2.85203 2.08103 2.66527 2.66874 2.06742 2.08142 2.09378 2.09350 2.16112 2.10930 2.09785 2.07350 2.00925 2.09672 2.17696 2.13799 2.07688 2.06436 2.16663 2.06635 2.04991 1.89885 1.96262 1.93787 1.91007 1.86309 1.88863 2.09969 2.09856 2.08417 2.10873 2.07056 2.10386 2.21832 2.06682 1.99711 2.06198 2.11119 2.11001 2.10172 2.10195 2.07949 2.12486 2.07662 2.08168 1.97096 1.93318 1.92880 1.88750 1.88168 1.85726 -0.96680 2.27192 -0.11852 3.05008 2.99600 -0.17237 -0.06812 3.04670 -0.45762 2.70917 2.66026 -0.45614 0.64463 2.76345 -1.40076 -2.47201 -0.35319 1.76580 3.12613 -0.06497 -0.04159 3.05049 -3.04842 0.05058 -0.00329 3.09571 3.06501 -0.06704 0.01643 -3.11563 3.12909 -0.01249 0.02975 -3.11184 -0.01397 3.13565 3.11790 -0.01566 -0.08498 2.03502 -2.19431 3.10443 -1.05876 0.99510 0.00657 -3.12643 -3.13503 0.01515 -3.13517 -0.00193 -0.00151 3.13173 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00002 -0.00002 -0.00007 0.00002 0.00006 0.00001 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00016 -0.00001 -0.00007 -0.00008 -0.00009 0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00016 -0.00004 -0.00012 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00013 -0.00009 0.00028 0.00025 0.00006 0.00003 -0.00010 -0.00006 -0.00012 -0.00009 0.00295 0.00294 0.00299 0.00297 0.00297 0.00302 0.00009 0.00009 0.00006 0.00006 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00040 -0.00044 -0.00046 -0.00039 -0.00044 -0.00046 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00010 -0.00007 -0.00001 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00006 -0.00003 0.00002 0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00006 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00005 0.00013 0.00004 -0.00017 0.00009 0.00000 -0.00009 0.00013 -0.00006 -0.00006 -0.00002 -0.00005 -0.00009 0.00007 0.00009 0.00001 0.00009 0.00005 -0.00014 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00006 0.00001 -0.00007 0.00001 0.00003 -0.00004 0.00002 -0.00013 -0.00005 0.00004 0.00008 0.00005 0.00029 0.00029 -0.00004 -0.00029 0.00042 0.00067 -0.00031 -0.00006 0.00035 0.00012 0.00033 0.00009 -0.00090 -0.00086 -0.00095 -0.00088 -0.00083 -0.00093 0.00034 0.00017 0.00032 0.00015 -0.00004 -0.00018 -0.00004 -0.00019 0.00004 0.00004 0.00004 0.00004 0.00002 0.00001 0.00016 0.00015 -0.00001 -0.00004 -0.00001 -0.00004 -0.00035 -0.00037 -0.00042 -0.00018 -0.00021 -0.00026 0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00010 -0.00009 -0.00002 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 0.00007 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00007 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00003 0.00005 0.00006 -0.00011 0.00010 -0.00002 -0.00008 0.00017 -0.00011 -0.00005 0.00015 -0.00007 -0.00016 -0.00001 0.00000 0.00010 0.00009 0.00005 -0.00015 0.00000 -0.00003 0.00003 0.00018 -0.00005 -0.00014 0.00003 0.00001 -0.00003 0.00007 0.00001 -0.00008 0.00000 0.00005 -0.00005 0.00008 -0.00017 -0.00006 -0.00001 0.00010 0.00006 0.00026 0.00032 -0.00017 -0.00038 0.00071 0.00092 -0.00025 -0.00004 0.00026 0.00005 0.00021 0.00001 0.00205 0.00209 0.00205 0.00209 0.00213 0.00209 0.00043 0.00025 0.00038 0.00020 0.00000 -0.00016 -0.00005 -0.00022 0.00001 0.00001 0.00005 0.00006 0.00002 0.00001 0.00019 0.00017 -0.00002 -0.00006 -0.00002 -0.00006 -0.00074 -0.00082 -0.00088 -0.00058 -0.00065 -0.00072 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00001 3.43659 3.42612 2.66713 2.49981 2.62921 1.92006 1.92535 2.83918 2.86335 2.58788 2.70066 2.69273 2.08449 2.08150 2.09264 2.65878 2.06781 2.65923 2.06657 2.85204 2.08110 2.66530 2.66875 2.06744 2.08145 2.09378 2.09351 2.16108 2.10933 2.09784 2.07353 2.00930 2.09678 2.17684 2.13809 2.07686 2.06428 2.16680 2.06624 2.04986 1.89900 1.96255 1.93771 1.91005 1.86309 1.88873 2.09978 2.09861 2.08401 2.10873 2.07052 2.10389 2.21850 2.06676 1.99697 2.06201 2.11120 2.10998 2.10178 2.10196 2.07942 2.12486 2.07667 2.08163 1.97104 1.93302 1.92875 1.88749 1.88178 1.85732 -0.96654 2.27224 -0.11868 3.04970 2.99670 -0.17145 -0.06837 3.04666 -0.45736 2.70922 2.66047 -0.45614 0.64667 2.76553 -1.39871 -2.46991 -0.35105 1.76789 3.12656 -0.06472 -0.04122 3.05070 -3.04841 0.05042 -0.00334 3.09549 3.06502 -0.06703 0.01648 -3.11557 3.12911 -0.01248 0.02993 -3.11167 -0.01399 3.13559 3.11788 -0.01572 -0.08572 2.03420 -2.19519 3.10386 -1.05941 0.99439 0.00658 -3.12642 -3.13501 0.01518 -3.13520 -0.00196 -0.00149 3.13175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.004711 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.889032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 13 13 15 15 15 12 14 6 7 7 26 27 7 8 11 9 10 16 17 18 12 19 13 20 15 21 14 14 22 23 24 25 1.8186 1.813 1.4114 1.3228 1.3914 1.0161 1.0188 1.5024 1.5152 1.3695 1.4291 1.4249 1.1031 1.1015 1.1074 1.407 1.0942 1.4072 1.0936 1.5092 1.1012 1.4104 1.4122 1.094 1.1014 1.108 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 7 7 26 7 7 8 3 3 9 3 3 4 5 5 5 16 16 17 6 6 12 6 6 13 5 5 15 1 1 9 10 10 14 2 2 12 11 11 11 23 23 24 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 26 27 27 8 11 11 9 10 10 4 5 5 16 17 18 17 18 18 12 19 19 13 20 20 15 21 21 9 14 14 14 22 22 12 13 13 23 24 25 24 25 25 123.8231 120.8538 120.1978 118.8028 115.1214 120.1329 124.7303 122.4978 118.9964 118.2793 124.1387 118.3931 117.4511 108.7962 112.4497 111.0317 109.4387 106.7471 108.2106 120.3032 120.2384 119.4139 120.8212 118.6342 120.5424 127.1003 118.4198 114.4258 118.1427 120.9624 120.8949 120.4195 120.4326 119.1463 121.7453 118.9817 119.2712 112.9276 110.7631 110.5124 108.1458 107.8125 106.4134 -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 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 D51 7 7 6 6 26 26 27 27 8 8 11 11 7 7 7 11 11 11 7 7 8 8 3 3 10 10 3 3 9 9 6 6 19 19 6 6 20 20 5 5 5 21 21 21 1 1 9 9 10 10 22 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 9 10 4 5 3 5 3 5 3 4 3 4 16 17 18 16 17 18 15 21 15 21 12 19 12 19 13 20 13 20 1 14 1 14 14 22 14 22 23 24 25 23 24 25 2 13 2 13 2 12 2 -55.3935 130.1715 -6.7905 174.7569 171.6579 -9.876 -3.903 174.563 -26.2194 155.2238 152.4217 -26.1351 36.9344 158.3339 -80.2574 -141.6356 -20.236 101.1726 179.1139 -3.7227 -2.3832 174.7802 -174.6613 2.898 -0.1883 177.371 175.6122 -3.8414 0.9412 -178.5124 179.2837 -0.7158 1.7043 -178.2952 -0.8005 179.6596 178.6426 -0.8973 -4.8689 116.5979 -125.7248 177.8709 -60.6623 57.0151 0.3764 -179.1312 -179.6242 0.8682 -179.6321 -0.1108 -0.0863 -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|-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 0 0 231.0370999999999 AuxInfo=1/0/N:15,8,11,10,13,9,5,6,14,12,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClN2NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s4s5;s5;s6;s6;s5;s1s9;s10;s2s12s13;s11;s8;s8;s8;s9;s10;s11;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114724 0.000000 5.156770 5.921969 0.000000 5.559952 6.849526 2.421200 0.000000 7.083319 8.258357 2.415781 2.450395 0.000000 3.997007 4.510332 1.415974 2.972762 3.770394 0.000000 5.721989 6.829683 1.304044 1.408423 1.500739 2.422468 0.000000 7.280451 8.786472 3.104992 3.473912 1.490684 4.402300 2.506028 0.000000 2.689951 4.004099 2.469080 3.325510 4.526643 1.410550 3.145488 4.904557 0.000000 4.512162 3.989799 2.424968 4.020016 4.738315 1.413980 3.496352 5.513548 2.447114 0.000000 8.180931 9.100211 3.353744 3.084305 1.341239 4.665741 2.459437 2.528987 5.587072 5.390178 0.000000 1.719042 2.702483 3.724082 4.521827 5.894957 2.415364 4.480980 6.286537 1.394019 2.793139 6.901727 0.000000 4.005276 2.697794 3.703207 5.054793 6.061313 2.430860 4.737106 6.771717 2.819097 1.391276 6.747627 2.425307 0.000000 2.700951 1.714004 4.208404 5.260253 6.549527 2.796337 5.134452 7.101476 2.429870 2.415593 7.404855 1.397506 1.401395 0.000000 9.570964 10.537293 4.703480 4.485103 2.510922 6.068839 3.873166 3.080994 6.983764 6.762729 1.487934 8.321560 8.140596 8.834583 0.000000 7.012404 8.380546 2.901520 3.995610 2.139314 4.120356 2.792444 1.104431 4.653956 5.153149 3.213991 5.974267 6.371631 6.722293 3.790884 0.000000 8.366346 9.863934 4.107863 4.357549 2.162103 5.451069 3.468223 1.099165 6.002031 6.492206 2.706109 7.382594 7.785591 8.174047 2.675759 1.773323 0.000000 6.879096 8.739555 3.463812 3.409731 2.157543 4.567254 2.768985 1.097557 4.754508 5.837912 3.277436 6.115680 6.987367 7.105345 3.881153 1.772939 1.773155 0.000000 2.838986 4.861411 2.725085 3.142455 4.306184 2.177338 3.063179 4.459821 1.088198 3.437334 5.483740 2.158975 3.906918 3.415032 6.811807 4.305100 5.548066 4.091660 0.000000 5.602812 4.858703 2.629575 4.320700 4.663147 2.167510 3.647305 5.556416 3.429844 1.090801 5.089841 3.883780 2.161084 3.409770 6.373006 5.197593 6.428496 6.067683 4.332792 0.000000 8.221154 8.873255 3.501779 3.010747 2.118802 4.635155 2.666702 3.511631 5.647647 5.160409 1.094593 6.864949 6.476577 7.225021 2.181297 4.116604 3.794487 4.181565 5.696450 4.772724 0.000000 4.863126 2.843533 4.582285 5.959009 6.885992 3.424666 5.625930 7.659870 3.910740 2.160481 7.449370 3.412418 1.091706 2.162222 8.803312 7.231325 8.633503 7.958171 4.998486 2.499992 7.089534 0.000000 9.708863 10.903872 4.990290 4.887025 2.694279 6.394356 4.186641 2.683783 7.187273 7.220923 2.170016 8.563044 8.592981 9.190161 1.099878 3.403099 1.939872 3.429217 6.886855 6.920066 3.106255 9.320836 0.000000 10.124863 10.823829 5.062825 5.218888 3.186141 6.412047 4.456989 3.752966 7.470542 6.916977 2.139417 8.764109 8.303553 9.136096 1.101384 4.223477 3.325828 4.693389 7.422828 6.371473 2.577240 8.860383 1.768791 0.000000 10.191046 11.206482 5.495702 4.839756 3.270580 6.802923 4.520642 3.912638 7.665755 7.499637 2.147353 8.990610 8.852124 9.522073 1.099164 4.751336 3.480101 4.537679 7.459778 7.121534 2.506737 9.508973 1.772234 1.771668 0.000000 6.255628 7.753787 3.293682 1.006322 2.596971 3.956302 2.096996 3.518858 4.195070 5.024904 3.056632 5.383930 6.050792 6.200944 4.277357 4.268981 4.243339 3.320557 3.834918 5.287538 3.060352 6.952321 4.629619 5.153625 4.446388 0.000000 4.758083 6.086730 2.704246 1.007958 3.377029 2.744421 2.102048 4.280308 2.793761 3.758430 4.064750 3.815648 4.568955 4.588948 5.485541 4.671877 5.234965 4.095608 2.678555 4.262360 3.904259 5.500913 5.883514 6.187769 5.830895 1.699709 0.000000 1.2435142 0.1843052 0.1694609 -9.96513 -9.95802 -9.94717 -9.91727 -9.91531 -9.91505 -9.90672 -9.90644 -9.89351 -9.89304 -9.18995 -9.18646 -7.01538 -7.01191 -7.00186 -7.00103 -6.99827 -6.99758 -0.88802 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180 181 182 183 184 185 186 187 188 189 190 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|V -100.70869 -100.70514 -14.02417 -13.98533 -9.98850 -9.96513 -9.95802 -9.94717 -9.91727 -9.91531 -9.91505 -9.90672 -9.90644 -9.89351 -9.89304 -9.18995 -9.18646 -7.01538 -7.01191 -7.00186 -7.00103 -6.99827 -6.99758 -0.88802 -0.85167 -0.81472 -0.79848 -0.76206 -0.74422 -0.68366 -0.67378 -0.65683 -0.61439 -0.57894 -0.56146 -0.53053 -0.50113 -0.49101 -0.46932 -0.45132 -0.44404 -0.42758 -0.40703 -0.39598 -0.39276 -0.38122 -0.37800 -0.36420 -0.35507 -0.34500 -0.33903 -0.33595 -0.31624 -0.31437 -0.30653 -0.29892 -0.28321 -0.26055 -0.24552 -0.22664 -0.22432 -0.20851 -0.18324 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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 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 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 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4.257333 2.754598 7.219575 7.442241 2.187723 8.621460 8.808877 9.340976 1.101442 3.727262 2.117301 3.178544 6.840995 7.224107 3.130021 9.586919 0.000000 10.190756 11.366212 5.503438 4.953940 3.274480 6.808283 4.537216 3.850645 7.643268 7.587895 2.165873 8.993130 8.944802 9.583517 1.107981 4.635384 3.358963 4.554842 7.398077 7.263859 2.572559 9.635160 1.789117 0.000000 9.793589 11.460131 5.710038 4.729831 3.318228 6.962849 4.553927 3.963842 7.494777 8.001105 2.162598 8.867296 9.295249 9.689731 1.107835 4.979351 3.684875 4.267359 7.007215 7.909652 2.546535 10.126913 1.785219 1.774428 0.000000 6.055005 7.752220 3.301105 1.016060 2.652054 3.896566 2.101982 4.056871 4.033468 5.042060 2.615888 5.224209 6.028611 6.114041 3.970952 4.532911 4.794592 4.295809 3.610880 5.385498 2.088777 6.962580 4.667631 4.594056 4.117526 0.000000 4.678124 6.043661 2.655680 1.018839 3.410591 2.618879 2.097614 4.614000 2.651338 3.639307 3.876757 3.667756 4.426019 4.445759 5.367238 4.687109 5.532893 4.887274 2.579141 4.182176 3.447732 5.365027 5.952949 5.897873 5.716912 1.751549 0.000000 1.1974658 0.1787660 0.1656627 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 36934 LenC2= 6431 LenP2D= 20667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.80D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1454.74091361354 -1454.77331296845 -0.032399354908 -1454.95029558445 -0.176982616006 -1454.13439620939 0.815899375066 -1454.97091521095 -0.836519001561 -1455.06187747704 -0.090962266088 -1455.06444370012 -0.002566223086 -1455.06472486035 -0.000281160223 -1455.06480924876 -0.000084388415 -1455.06481460053 -0.000005351771 -1455.06492826785 -0.000113667322 -1455.06492813133 0.000000136519 -1455.06492829850 -0.000000167170 -1455.06492857989 -0.000000281389 -1455.06492863252 -0.000000052631 -1455.06492863456 -0.000000002032 -1455.06492863465 -0.000000000092 -1455.06492863467 -0.000000000027 -1455.06492863469 -0.000000000015 -1455.06492863 19 1.450566157508e+03 -5.657469989779e+03 1.638450328630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80915369e+00 1.90278991e-01 -8.99599201e-01 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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024011082 0.040158728 -0.010111992 -0.049609571 -0.008197163 -0.001221537 -0.005176860 0.000362375 0.005873188 -0.001151699 0.001755896 0.014923013 -0.017483331 0.007077423 -0.001601492 0.019197173 -0.000498061 0.000804210 0.000660132 -0.004710182 -0.015019072 0.006387681 0.004781180 0.012694565 0.004251275 -0.001114065 -0.000174009 0.005350597 -0.004618638 0.001857361 0.009479759 -0.008781108 -0.008709126 0.016851503 -0.019498088 0.004694434 -0.002041512 -0.005990718 0.000184202 0.027492914 -0.002009438 0.002353486 0.011794200 0.000287416 0.004602106 -0.002162138 0.000390794 0.000458515 0.001380375 0.001372700 0.000774439 -0.002809415 0.005000748 -0.002232745 0.001480996 0.003721760 -0.000156313 0.001860627 -0.000401737 0.000763677 -0.005024448 -0.000994452 -0.001495291 -0.001478820 -0.001099024 -0.000000098 0.000805173 0.000859135 0.000471785 0.002166110 -0.004017731 0.001228381 0.002953094 -0.001564375 -0.004074460 0.011977341 0.001583989 -0.004412517 -0.013140072 -0.003857364 -0.002474709 0.049609571 0.010416347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1455.08521412046 -1455.08524945548 -0.000035335017 -1455.08535198432 -0.000102528834 -1455.08533925067 0.000012733651 -1455.08535270124 -0.000013450578 -1455.08535319553 -0.000000494292 -1455.08535326867 -0.000000073131 -1455.08535327107 -0.000000002401 -1455.08535327112 -0.000000000050 -1455.08535327111 0.000000000004 -1455.08535327 10 1.449769247832e+03 -5.625083448177e+03 1.622711865628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 V -100.705873 -100.704217 -14.027948 -13.989345 -9.994583 -9.976486 -9.970169 -9.953958 -9.927489 -9.925117 -9.922116 -9.920682 -9.914042 -9.904402 -9.888225 -9.184813 -9.183141 -7.010838 -7.009215 -6.996819 -6.996252 -6.995071 -6.994593 -0.892337 -0.829865 -0.810240 -0.774211 -0.755783 -0.741402 -0.684310 -0.675859 -0.656237 -0.614747 -0.582025 -0.562072 -0.529335 -0.506441 -0.493345 -0.475556 -0.446950 -0.440870 -0.421984 -0.403774 -0.391456 -0.388630 -0.379283 -0.368514 -0.363216 -0.354015 -0.348254 -0.340496 -0.330383 -0.325396 -0.317433 -0.301685 -0.295364 -0.278925 -0.260242 -0.249074 -0.229285 -0.228022 -0.212868 -0.188026 -0.074221 -0.052307 -0.040890 -0.034242 0.018247 0.026114 0.050640 0.078868 0.088690 0.099144 0.117793 0.118875 0.122732 0.135177 0.137153 0.144808 0.150011 0.156117 0.166698 0.173392 0.180370 0.198355 0.202499 0.218089 0.223373 0.232227 0.241964 0.249611 0.266904 0.272549 0.282770 0.288190 0.300022 0.312489 0.319549 0.327708 0.331318 0.340907 0.347143 0.353286 0.359293 0.363065 0.368962 0.376836 0.383619 0.389433 0.395738 0.403394 0.417346 0.424973 0.430979 0.442640 0.457034 0.461557 0.477237 0.494548 0.506487 0.514685 0.535488 0.549472 0.555914 0.571632 0.583219 0.601079 0.626869 0.634173 0.650681 0.654256 0.672590 0.682275 0.705189 0.721379 0.734312 0.755410 0.770817 0.814373 0.840676 0.857110 0.881475 0.895402 0.908192 0.921259 0.948001 0.955594 0.961089 0.968013 0.991975 1.022764 1.041936 1.047302 1.066030 1.090082 1.128793 1.155634 1.156622 1.186941 1.203896 1.215970 1.280897 1.307238 1.324407 1.415892 1.420848 1.512663 5.856131 5.859529 5.893077 5.899522 5.921366 5.957587 8.748094 8.905455 22.271300 22.374420 22.514841 22.554880 22.565015 22.607484 22.626146 22.637035 22.674578 22.720852 22.764934 31.464365 31.586503 217.643537 217.818115 137.016872 137.016890 22.046085 22.045130 15.957978 15.955985 15.955946 15.956238 15.955836 15.954961 15.953870 15.956536 15.954664 15.956528 15.955605 21.398223 21.398236 20.478863 20.478818 20.497673 20.497983 20.497796 20.497998 1.851762 1.903782 2.106769 2.775521 1.987769 1.682363 1.800561 1.859625 1.812215 1.446308 1.718751 1.567534 1.734820 1.406566 1.484839 1.363135 1.459837 1.378801 1.560919 1.549972 1.531044 1.190104 1.084197 1.141091 1.050721 1.602282 1.450078 1.375783 1.259702 1.418357 1.300861 1.559163 1.968057 2.272102 2.528058 1.813687 1.494336 1.500062 1.775059 1.733321 1.615207 1.481759 2.586680 1.724948 2.882846 1.852587 1.397398 1.166037 1.739269 1.299302 1.326284 1.102851 1.037011 1.036220 1.145257 1.156022 1.211332 1.321747 1.285483 1.101520 1.511002 1.208214 1.349757 1.377959 1.484484 1.101596 1.376214 1.713583 1.418235 1.313906 1.345127 1.420296 1.668455 1.250059 1.574513 1.523582 1.427597 1.817013 2.145811 1.951397 1.503150 1.847841 1.914975 1.668823 1.771451 2.085285 1.926809 2.051539 1.789351 1.668479 2.374931 1.826203 1.983620 2.239900 2.402428 2.018104 2.538824 2.643375 2.128468 2.362384 2.263070 2.307934 3.110960 3.047825 2.966887 2.461700 2.482819 2.926193 2.515930 2.638043 2.648113 3.070041 2.576462 2.476764 2.458479 2.481165 2.933567 2.744878 3.037832 3.003042 2.895532 3.017951 2.869068 2.979132 3.028094 3.015851 2.983559 2.687197 2.935815 2.781006 2.850550 3.322548 2.624904 2.914809 2.681345 2.699180 3.452749 2.710393 2.834690 2.678014 2.787545 3.144187 3.364936 4.159074 16.526107 16.520134 16.516170 16.576897 16.579477 16.513438 34.831861 34.907894 57.407777 57.411222 57.408300 57.402442 57.407667 57.388446 57.392016 57.394043 57.397509 57.393240 57.382825 80.072800 80.068529 561.850668 562.041343 1.449769247832D+03 PT2284.900S Mon Feb 5 03:34:51 2018 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 26 27 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H 0.015747 0.027189 -0.096834 -0.604503 0.277761 0.330126 0.023844 -0.817774 -0.382606 -0.395622 -0.285322 -0.080148 -0.178360 -0.183975 -0.724489 0.262141 0.221126 0.225948 0.281176 0.259681 0.245263 0.255116 0.218814 0.236275 0.225891 0.314883 0.328654 0.00000 -9.97649 -9.97017 -9.95396 -9.92749 -9.92512 -9.92212 -9.92068 -9.91404 -9.90440 -9.88822 -9.18481 -9.18314 -7.01084 -7.00921 -6.99682 -6.99625 -6.99507 -6.99459 -0.89234 -0.82987 -0.81024 -0.77421 -0.75578 -0.74140 -0.68431 -0.67586 -0.65624 -0.61475 -0.58203 -0.56207 -0.52933 -0.50644 -0.49334 -0.47556 -0.44695 -0.44087 -0.42198 -0.40377 -0.39146 -0.38863 -0.37928 -0.36851 -0.36322 -0.35402 -0.34825 -0.34050 -0.33038 -0.32540 -0.31743 -0.30169 -0.29536 -0.27893 -0.26024 -0.24907 -0.22928 -0.22802 -0.21287 -0.18803 -0.07422 -0.05231 -0.04089 -0.03424 0.01825 0.02611 0.05064 0.07887 0.08869 0.09914 0.11779 0.11888 0.12273 0.13518 0.13715 0.14481 0.15001 0.15612 0.16670 0.17339 0.18037 0.19835 0.20250 0.21809 0.22337 0.23223 0.24196 0.24961 0.26690 0.27255 0.28277 0.28819 0.30002 0.31249 0.31955 0.32771 0.33132 0.34091 0.34714 0.35329 0.35929 0.36306 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 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 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97476 1.01001 1.09097 0.92345 1.79897 1.79148 1.79694 0.22748 0.22835 0.22813 0.87675 0.77827 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0.75469 0.51199 0.92189 0.88064 0.81058 0.00858 0.12949 0.17453 1.17442 0.81398 0.73739 0.68556 0.75931 0.91188 0.88346 -0.03570 0.04303 0.16922 1.17420 0.81434 0.72445 0.71589 0.87393 0.92407 0.92985 0.14668 0.21223 0.22252 0.50211 0.21616 0.51222 0.27465 0.50687 0.26310 0.51026 0.20087 0.51195 0.22948 0.51697 0.27556 0.51105 0.23316 0.51124 0.25645 0.50568 0.26040 0.50623 0.26537 0.49213 0.18912 0.48884 0.16821 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 26 27 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H -0.032378 -0.019954 -0.137301 -0.650113 0.271994 0.274095 0.132884 -0.805803 -0.373360 -0.392850 -0.263718 -0.033827 -0.180873 -0.142561 -0.738161 0.281727 0.213128 0.230028 0.288866 0.258576 0.207464 0.255792 0.232312 0.233923 0.228404 0.318757 0.342949 0.00000 2.14903820e+00 -3.30606686e-01 -7.65523401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4623 -0.8403 -1.9458 5.8591 -103.3139 -102.0018 -97.6633 5.1642 -7.6268 -1.1873 -2.3209 -1.0088 3.3297 5.1642 -7.6268 -1.1873 281.8377 -24.7293 22.2437 43.8108 -17.5392 12.9329 63.9155 -10.6078 21.8588 7.2258 -7028.4962 -651.2607 -595.5153 39.6338 -154.3280 38.7203 108.9896 -112.8257 124.7786 -1306.6121 -1264.6232 -208.0105 43.5883 -38.5635 18.0640 0 -1455.0853533 7.597E-9 2.531E-5 -1.7255401,-0.7500287,2.4755687,3.8394329,-5.6703324,-0.8827004 C01 [X(C11H12Cl2N2)] 2.1490382 -0.3306067 -0.7655234 @ 0.000007255 -0.000015389 0.000009294 0.000011049 0.000004582 0.000000569 -0.000033475 -0.000036860 0.000061272 0.000051237 0.000017648 0.000025980 -0.000022451 -0.000004910 -0.000038209 0.000059977 0.000053975 -0.000020251 -0.000000307 -0.000006623 -0.000091138 0.000004069 -0.000009582 0.000020843 -0.000000292 -0.000059688 0.000021065 -0.000049847 -0.000029858 0.000018129 0.000000697 0.000034585 0.000053544 -0.000011814 0.000046045 -0.000026919 0.000052225 0.000019664 -0.000000778 -0.000040289 -0.000018553 0.000009176 0.000018609 -0.000005731 0.000000324 0.000005750 -0.000000741 -0.000000830 0.000011744 -0.000006548 -0.000007890 -0.000001480 0.000014012 -0.000017161 -0.000012207 0.000022922 -0.000000951 0.000003063 0.000004278 0.000001680 -0.000008418 -0.000000820 -0.000024928 -0.000010594 -0.000004107 0.000001272 0.000000513 0.000005907 0.000010689 -0.000015209 -0.000005535 0.000002206 -0.000006190 -0.000001959 -0.000015244 -0.000000040 -0.000012823 0.000006776 -0.000013574 -0.000003890 0.000001480 231.0370999999999 AuxInfo=1/0/N:15,8,11,10,13,9,5,6,14,12,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClN2NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s4s5;s5;s6;s6;s5;s1s9;s10;s2s12s13;s11;s8;s8;s8;s9;s10;s11;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000239301 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0370999999999 0 1 AuxInfo=1/0/N:15,8,11,10,13,9,5,6,14,12,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClN2NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s4s5;s5;s6;s6;s5;s1s9;s10;s2s12s13;s11;s8;s8;s8;s9;s10;s11;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5519.inp" -scrdir="/scratch/" chk=000239301-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239301 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000102 0.000035 0.078785 0.015575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.939662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.5169800590 190 432 190 63 63 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 27 27 27 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 0 0 231.0370999999999 AuxInfo=1/0/N:15,8,11,10,13,9,5,6,14,12,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClN2NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s4s5;s5;s6;s6;s5;s1s9;s10;s2s12s13;s11;s8;s8;s8;s9;s10;s11;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300013 0.000000 5.260292 6.072724 0.000000 5.399857 6.867610 2.398215 0.000000 7.090551 8.396447 2.428423 2.473990 0.000000 4.118995 4.665141 1.411381 2.892593 3.765197 0.000000 5.733431 6.957076 1.322790 1.391369 1.502449 2.412506 0.000000 7.552972 8.796115 2.840950 3.775001 1.515224 4.205732 2.546804 0.000000 2.774985 4.133478 2.490342 3.149953 4.500366 1.429131 3.107434 4.980072 0.000000 4.632618 4.105672 2.443781 4.028211 4.796580 1.424893 3.547447 5.148712 2.449952 0.000000 8.042442 9.409807 3.625839 2.884108 1.369473 4.873908 2.489707 2.556510 5.555071 5.851063 0.000000 1.818602 2.822623 3.763839 4.369670 5.889839 2.459890 4.466860 6.342653 1.406954 2.814406 6.918409 0.000000 4.124540 2.786175 3.737449 5.032854 6.119069 2.462782 4.782129 6.479884 2.823492 1.407220 7.155697 2.435447 0.000000 2.817046 1.813048 4.260755 5.182129 6.589103 2.852389 5.162861 6.999389 2.450827 2.446864 7.626642 1.410399 1.412233 0.000000 9.461265 10.881037 4.970065 4.368743 2.578126 6.290262 3.933337 3.143792 6.989998 7.229208 1.509231 8.372464 8.571317 9.086394 0.000000 7.238763 8.145578 2.393631 4.014525 2.142368 3.669957 2.638661 1.103074 4.609459 4.416479 3.350704 5.883740 5.741280 6.375619 4.080821 0.000000 8.653786 9.816075 3.824747 4.638888 2.187192 5.213443 3.476299 1.101471 6.062318 6.044227 2.744074 7.418978 7.408768 8.019170 2.789169 1.799642 0.000000 7.323343 8.895659 3.269085 4.079791 2.174058 4.484713 2.991312 1.107371 4.978164 5.578484 3.168174 6.324524 6.810220 7.138719 3.672092 1.773976 1.789377 0.000000 2.876856 4.987976 2.749933 2.907252 4.250087 2.194259 2.996676 4.745822 1.094221 3.447985 5.248431 2.165411 3.917182 3.435195 6.628410 4.587601 5.842572 4.553657 0.000000 5.725769 4.963172 2.648418 4.405785 4.762131 2.172491 3.737257 5.031610 3.437519 1.093586 5.760382 3.907787 2.177217 3.440247 7.038865 4.215258 5.784655 5.636827 4.349563 0.000000 7.932292 9.263848 3.901472 2.549189 2.126892 4.954635 2.669414 3.534255 5.563539 5.886088 1.101232 6.849312 7.108780 7.536925 2.205679 4.201125 3.816802 4.122019 5.291188 5.845999 0.000000 4.983868 2.893087 4.617627 5.970384 6.963517 3.455354 5.687333 7.282793 3.917474 2.176420 7.968444 3.423332 1.094031 2.167092 9.351021 6.471743 8.144538 7.689088 5.011055 2.517151 7.907415 0.000000 9.715425 11.151561 5.117769 4.943613 2.766942 6.500834 4.257333 2.754597 7.219576 7.442241 2.187724 8.621459 8.808877 9.340976 1.101442 3.727262 2.117300 3.178544 6.840995 7.224107 3.130021 9.586918 0.000000 10.190755 11.366212 5.503438 4.953940 3.274480 6.808283 4.537216 3.850645 7.643269 7.587896 2.165873 8.993130 8.944803 9.583518 1.107981 4.635385 3.358963 4.554842 7.398077 7.263860 2.572559 9.635161 1.789117 0.000000 9.793588 11.460131 5.710039 4.729832 3.318228 6.962850 4.553926 3.963842 7.494778 8.001106 2.162598 8.867296 9.295249 9.689731 1.107835 4.979352 3.684876 4.267360 7.007214 7.909652 2.546535 10.126914 1.785220 1.774428 0.000000 6.055004 7.752220 3.301106 1.016061 2.652054 3.896567 2.101982 4.056871 4.033469 5.042061 2.615889 5.224209 6.028611 6.114041 3.970952 4.532912 4.794593 4.295808 3.610880 5.385499 2.088778 6.962580 4.667631 4.594056 4.117526 0.000000 4.678124 6.043661 2.655680 1.018838 3.410590 2.618879 2.097614 4.614000 2.651339 3.639307 3.876756 3.667757 4.426019 4.445759 5.367237 4.687109 5.532892 4.887273 2.579141 4.182177 3.447731 5.365027 5.952948 5.897872 5.716912 1.751548 0.000000 C11H12Cl2N2 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 0 0 231.0370999999999 AuxInfo=1/0/N:15,8,11,10,13,9,5,6,14,12,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClN2NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s4s5;s5;s6;s6;s5;s1s9;s10;s2s12s13;s11;s8;s8;s8;s9;s10;s11;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1974656 0.1787660 0.1656627 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= 36934 LenC2= 6431 LenP2D= 20667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.80D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1454.78896326276 -1454.66861209402 0.120351168739 -1454.83445619500 -0.165844100977 -1454.64958840459 0.184867790405 -1455.06522805809 -0.415639653493 -1455.07773762684 -0.012509568754 -1455.08452239544 -0.006784768603 -1455.08519296896 -0.000670573521 -1455.08522407681 -0.000031107846 -1455.08523151536 -0.000007438554 -1455.08534524317 -0.000113727811 -1455.08534503188 0.000000211299 -1455.08534536852 -0.000000336646 -1455.08534561312 -0.000000244604 -1455.08534564505 -0.000000031926 -1455.08534565026 -0.000000005209 -1455.08534565045 -0.000000000186 -1455.08534565043 0.000000000020 -1455.08534565042 0.000000000005 -1455.08534565 19 1.449769438915e+03 -5.625084082139e+03 1.622712317515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121587. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.52D-15 1.19D-09 XBig12= 6.20D+02 1.60D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 9.75D+01 1.94D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 5.76D-01 1.45D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 1.36D-03 3.63D-03. 58 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 2.50D-07 4.61D-05. 9 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 1.71D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 3.00D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.621 7.512 136.646 -8.652 -2.397 95.261 466.990 18.178 276.381 -28.570 -14.470 169.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1314.700S Mon Feb 5 03:40:30 2018 -100.70587 -100.70420 -14.02795 -13.98934 -9.99458 -9.97648 -9.97016 -9.95395 -9.92748 -9.92511 -9.92211 -9.92067 -9.91404 -9.90440 -9.88823 -9.18481 -9.18313 -7.01083 -7.00920 -6.99682 -6.99625 -6.99506 -6.99458 -0.89233 -0.82986 -0.81024 -0.77421 -0.75578 -0.74140 -0.68431 -0.67586 -0.65624 -0.61475 -0.58202 -0.56207 -0.52933 -0.50644 -0.49334 -0.47555 -0.44695 -0.44087 -0.42198 -0.40377 -0.39145 -0.38863 -0.37928 -0.36851 -0.36322 -0.35401 -0.34825 -0.34049 -0.33038 -0.32539 -0.31743 -0.30168 -0.29536 -0.27892 -0.26024 -0.24907 -0.22928 -0.22802 -0.21286 -0.18802 -0.07421 -0.05230 -0.04089 -0.03424 0.01825 0.02612 0.05064 0.07887 0.08869 0.09914 0.11780 0.11888 0.12274 0.13519 0.13715 0.14480 0.15003 0.15612 0.16671 0.17339 0.18038 0.19835 0.20251 0.21808 0.22338 0.23230 0.24199 0.24961 0.26690 0.27259 0.28280 0.28822 0.30002 0.31249 0.31957 0.32773 0.33137 0.34091 0.34715 0.35328 0.35932 0.36308 0.36895 0.37682 0.38364 0.38944 0.39573 0.40340 0.41738 0.42499 0.43099 0.44266 0.45706 0.46155 0.47724 0.49460 0.50650 0.51466 0.53552 0.54949 0.55595 0.57163 0.58321 0.60109 0.62689 0.63417 0.65070 0.65426 0.67257 0.68226 0.70523 0.72139 0.73433 0.75543 0.77084 0.81438 0.84069 0.85711 0.88147 0.89542 0.90821 0.92126 0.94802 0.95561 0.96109 0.96802 0.99197 1.02276 1.04197 1.04732 1.06603 1.09009 1.12880 1.15565 1.15663 1.18693 1.20393 1.21599 1.28089 1.30724 1.32440 1.41591 1.42089 1.51268 5.85613 5.85955 5.89310 5.89953 5.92138 5.95759 8.74811 8.90548 22.27131 22.37443 22.51485 22.55489 22.56502 22.60749 22.62615 22.63703 22.67458 22.72086 22.76494 31.46436 31.58650 217.64355 217.81812 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 26 27 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H -0.032378 -0.019962 -0.137401 -0.650129 0.271944 0.274177 0.133023 -0.805764 -0.373348 -0.392928 -0.263777 -0.033830 -0.180891 -0.142586 -0.738117 0.281730 0.213139 0.230042 0.288864 0.258589 0.207469 0.255794 0.232308 0.233920 0.228402 0.318749 0.342963 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 Cl Cl N N C C C C C C C C C C C -0.032378 -0.019962 -0.137401 0.011582 0.271944 0.274177 0.133023 -0.080854 -0.084484 -0.134339 -0.056307 -0.033830 0.074903 -0.142586 -0.043486 0.00000 2.13482148e+00 3.15933088e-01 -8.10524557e-01 2.82621145e+02 7.51174145e+00 1.36646115e+02 -8.65204060e+00 -2.39659380e+00 9.52609461e+01 -10.4099 -2.9228 -0.0015 0.0016 0.0028 4.4310 27.5523 42.9073 49.0275 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 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|A|A|A|A|A|A 27.3004 42.8892 49.0088 71.5758 84.7426 96.7526 117.0720 163.5131 181.7695 188.5809 224.1988 259.2169 279.4472 318.2636 349.6566 392.2501 408.3437 429.7891 439.9211 444.7946 470.8486 505.2477 540.4076 564.2770 597.7703 650.1532 672.2059 686.8009 694.1434 759.3017 818.6158 843.5246 861.8020 870.2153 940.1845 947.9839 992.1663 1009.9968 1036.9246 1045.2431 1050.2734 1096.7522 1114.1892 1130.0210 1176.7719 1230.4786 1264.4513 1328.8297 1342.0560 1373.3901 1390.9984 1397.5926 1398.2658 1449.8682 1452.8642 1463.5804 1469.0200 1481.3355 1540.5760 1586.0392 1594.9061 1627.0655 1666.6758 2969.3968 2982.0181 3036.2509 3066.8733 3078.5284 3104.6464 3111.5923 3157.3607 3158.7728 3177.7572 3535.3408 3681.5357 4.3981 4.2508 5.1315 2.0261 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