Gaussian 09 GINC-KIMIK2078 CBGUSER 000288558 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.0893999999998 0 1 AuxInfo=1/0/N:21,18,22,19,16,14,15,13,11,20,17,12,9,7,10,8,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:32ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s4s5;s7s10;s6;s9;s9;s12;s12;s1s13;s14;s17s18;s2s15;s16;s20s21;s11;s6;s13;s14;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17932.inp" -scrdir="/scratch/" chk=000288558.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288558 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 6 6 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 22 17 20 8 10 8 9 10 7 12 24 8 11 13 14 11 23 15 16 17 25 18 26 20 27 21 28 19 19 29 30 22 22 31 32 1.7278 1.724 1.204 1.1968 1.4187 1.4402 1.4915 1.369 1.4288 1.0322 1.5532 1.3587 1.4073 1.4081 1.4705 1.0809 1.4027 1.4149 1.3939 1.0947 1.3957 1.0944 1.3973 1.0934 1.3931 1.089 1.3953 1.3987 1.0915 1.0885 1.3938 1.401 1.0921 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 8 9 7 7 12 6 6 8 3 3 5 5 5 13 4 4 5 7 7 10 6 6 15 9 9 17 9 9 18 12 12 20 12 12 21 1 1 13 14 14 19 17 17 18 2 2 15 16 16 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 12 24 24 8 11 11 5 7 7 13 14 14 5 11 11 10 23 23 15 16 16 17 25 25 18 26 26 20 27 27 21 28 28 13 19 19 19 29 29 18 30 30 15 22 22 22 31 31 21 32 32 124.4509 109.7167 125.8305 127.3296 116.2391 116.4313 116.8474 134.6831 108.4695 129.4509 125.2896 105.2595 119.9134 119.8037 120.2829 122.6745 131.786 105.5395 111.0128 128.8956 120.0916 123.2335 116.3738 120.3928 118.1753 121.6709 120.1519 119.6884 120.8731 119.4362 118.1208 121.9258 119.9533 119.641 120.765 119.594 118.5085 118.7653 122.7262 120.9969 119.3928 119.6103 118.1299 120.9206 120.9495 118.3513 118.9896 122.659 120.8463 119.6546 119.4991 118.34 120.8968 120.7632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 10 10 8 8 10 10 8 8 9 9 12 12 24 24 7 7 24 24 6 6 11 11 6 6 8 8 5 5 14 14 5 5 13 13 4 4 5 5 6 6 16 16 6 6 15 15 9 9 25 25 9 9 26 26 12 12 27 27 12 12 28 28 1 1 13 13 14 14 29 29 2 2 15 15 16 16 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 3 7 3 7 13 14 13 14 4 11 4 11 8 11 8 11 15 16 15 16 3 5 3 5 10 23 10 23 17 25 17 25 18 26 18 26 7 23 7 23 20 27 20 27 21 28 21 28 1 19 1 19 19 29 19 29 2 22 2 22 22 31 22 31 18 30 18 30 17 30 17 30 21 32 21 32 20 32 20 32 0.0701 179.9709 -179.4546 0.4463 -13.7676 166.2071 165.6804 -14.3449 179.7565 -0.3086 0.24 -179.8251 -179.9967 0.0678 0.0034 -179.9321 0.0151 -179.9915 -179.985 0.0084 -0.4864 179.6074 179.4653 -0.4409 -179.8029 0.1678 0.2578 -179.7715 -179.9285 0.5754 0.0969 -179.3992 179.7911 0.3545 -0.2343 -179.6709 179.9409 -0.0328 0.0143 -179.9593 179.9912 -0.0133 -0.0019 179.9935 -179.9938 0.0084 -0.0002 -179.9979 179.9909 0.0563 -0.505 179.5604 0.2222 -179.8242 179.6669 -0.3795 -179.9968 0.0023 0.0077 -179.9933 0.002 -179.9977 179.9998 0.0001 179.996 -0.0048 -0.0696 179.9296 -0.072 179.9288 179.9746 -0.0247 179.9986 -0.0039 -0.0005 179.997 -0.0017 -179.9992 179.998 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 12880 NPrTT= 65470 LenC2= 10247 LenP2D= 32280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00947 0.01034 0.01243 0.01306 0.01713 0.01779 0.01788 0.01813 0.01975 0.02010 0.02041 0.02071 0.02084 0.02084 0.02107 0.02111 0.02115 0.02117 0.02121 0.02123 0.02131 0.02135 0.02145 0.02151 0.02153 0.02162 0.03833 0.04444 0.12719 0.15383 0.15991 0.16000 0.16001 0.16006 0.16015 0.16020 0.16026 0.16123 0.17237 0.21698 0.22008 0.22942 0.23227 0.23496 0.23630 0.24025 0.24246 0.24746 0.24972 0.25002 0.25015 0.25249 0.25868 0.26583 0.27102 0.32088 0.32638 0.32949 0.33778 0.34227 0.34549 0.34606 0.34652 0.34870 0.34932 0.34976 0.35510 0.37452 0.38524 0.40747 0.40907 0.41630 0.41683 0.42359 0.43203 0.44200 0.44719 0.45126 0.45478 0.46051 0.46206 0.46245 0.46714 0.49353 0.51783 0.55173 0.60336 0.80292 1.04623 RFO step: Lambda=-1.08893821D-08. 1 2 0.00103701 0.00000058 0.00000029 0.00000006 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 R28 R29 R30 R31 R32 R33 R34 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.45003 3.44217 2.38633 2.36702 2.64250 2.71454 2.80473 2.58184 2.66778 1.95027 2.87723 2.60737 2.68459 2.68220 2.77388 2.05057 2.68334 2.68925 2.65336 2.06115 2.66456 2.06043 2.65660 2.05707 2.65831 2.07149 2.65894 2.67084 2.06887 2.06594 2.65893 2.67504 2.06831 2.06518 2.20054 1.88792 2.19459 2.29071 1.95677 2.03571 1.98175 2.40378 1.89764 2.26197 2.15037 1.87084 2.08607 2.10032 2.09679 2.16633 2.24245 1.87438 1.89381 2.29423 2.09509 2.14409 2.04973 2.08936 2.06724 2.11166 2.10411 2.08525 2.09897 2.09876 2.06712 2.12986 2.08619 2.09669 2.09107 2.09542 2.06320 2.07576 2.14423 2.11875 2.08198 2.08244 2.05406 2.11022 2.11891 2.05941 2.07692 2.14686 2.11107 2.08893 2.08318 2.05527 2.11015 2.11777 -0.00173 -3.14106 -3.12606 0.01780 -0.41012 2.72819 2.71127 -0.43361 3.11663 -0.01700 -0.00778 -3.14140 -3.13609 0.01055 0.00535 -3.13120 0.02934 -3.11542 -3.11209 0.02633 -0.00694 3.13257 3.13106 -0.01261 3.13857 0.00839 0.00186 -3.12832 3.13878 0.01774 0.00047 -3.12058 3.13556 0.01547 -0.00933 -3.12943 -3.12424 0.00747 0.00893 3.14064 3.13990 0.00452 0.00155 -3.13383 -3.14022 0.00282 -0.00170 3.14135 -3.13707 0.00717 -0.01593 3.12831 0.01106 -3.13604 3.13116 -0.01594 -3.14062 0.00003 -0.00508 3.13557 0.00025 -3.14072 3.14039 -0.00058 3.13867 0.00017 -0.00559 3.13910 -0.00371 3.13477 -3.13980 -0.00132 3.13921 -0.00193 -0.00143 3.14062 0.00128 -3.14078 -3.14093 0.00020 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00006 0.00004 0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00007 -0.00005 0.00001 -0.00003 0.00003 -0.00005 0.00007 -0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00002 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-0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00020 0.00017 0.00048 0.00045 -0.00148 -0.00137 -0.00181 -0.00170 -0.00037 -0.00031 -0.00009 -0.00004 0.00001 0.00007 -0.00009 -0.00004 0.00031 0.00024 0.00042 0.00035 -0.00043 -0.00040 -0.00047 -0.00044 0.00019 0.00009 0.00024 0.00014 0.00007 0.00015 -0.00004 0.00004 -0.00012 -0.00004 -0.00001 0.00007 0.00009 0.00017 0.00003 0.00012 -0.00004 0.00004 0.00002 0.00010 0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00004 -0.00003 -0.00004 0.00006 0.00001 -0.00002 -0.00007 0.00002 0.00000 -0.00006 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 3.44987 3.44202 2.38631 2.36700 2.64245 2.71449 2.80470 2.58183 2.66779 1.95026 2.87723 2.60740 2.68457 2.68217 2.77386 2.05057 2.68334 2.68925 2.65337 2.06115 2.66456 2.06044 2.65661 2.05707 2.65831 2.07149 2.65895 2.67086 2.06886 2.06594 2.65893 2.67504 2.06831 2.06518 2.20053 1.88798 2.19453 2.29070 1.95677 2.03571 1.98175 2.40377 1.89765 2.26196 2.15043 1.87080 2.08605 2.10028 2.09685 2.16625 2.24256 1.87435 1.89381 2.29418 2.09514 2.14410 2.04972 2.08936 2.06723 2.11167 2.10411 2.08523 2.09898 2.09877 2.06713 2.12986 2.08619 2.09669 2.09107 2.09542 2.06323 2.07578 2.14418 2.11872 2.08201 2.08244 2.05411 2.11020 2.11887 2.05942 2.07692 2.14684 2.11107 2.08894 2.08318 2.05528 2.11016 2.11775 -0.00153 -3.14089 -3.12558 0.01825 -0.41160 2.72682 2.70946 -0.43531 3.11626 -0.01731 -0.00787 -3.14144 -3.13608 0.01062 0.00526 -3.13123 0.02965 -3.11518 -3.11167 0.02668 -0.00737 3.13216 3.13060 -0.01306 3.13875 0.00847 0.00210 -3.12818 3.13886 0.01789 0.00043 -3.12054 3.13545 0.01543 -0.00934 -3.12936 -3.12415 0.00764 0.00896 3.14075 3.13986 0.00456 0.00157 -3.13373 -3.14019 0.00286 -0.00173 3.14132 -3.13703 0.00721 -0.01597 3.12827 0.01112 -3.13603 3.13114 -0.01601 -3.14060 0.00003 -0.00514 3.13549 0.00027 -3.14072 3.14040 -0.00059 3.13868 0.00017 -0.00557 3.13910 -0.00377 3.13472 -3.13981 -0.00132 3.13917 -0.00194 -0.00145 3.14062 0.00129 -3.14078 -3.14091 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.005109 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.341595e-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 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 6 6 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 22 17 20 8 10 8 9 10 7 12 24 8 11 13 14 11 23 15 16 17 25 18 26 20 27 21 28 19 19 29 30 22 22 31 32 1.8257 1.8215 1.2628 1.2526 1.3983 1.4365 1.4842 1.3663 1.4117 1.032 1.5226 1.3798 1.4206 1.4194 1.4679 1.0851 1.42 1.4231 1.4041 1.0907 1.41 1.0903 1.4058 1.0886 1.4067 1.0962 1.4071 1.4134 1.0948 1.0932 1.407 1.4156 1.0945 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 8 9 7 7 12 6 6 8 3 3 5 5 5 13 4 4 5 7 7 10 6 6 15 9 9 17 9 9 18 12 12 20 12 12 21 1 1 13 14 14 19 17 17 18 2 2 15 16 16 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 12 24 24 8 11 11 5 7 7 13 14 14 5 11 11 10 23 23 15 16 16 17 25 25 18 26 26 20 27 27 21 28 28 13 19 19 19 29 29 18 30 30 15 22 22 22 31 31 21 32 32 126.0815 108.1696 125.7408 131.2481 112.1144 116.6375 113.5462 137.7264 108.7269 129.6012 123.2073 107.1913 119.5228 120.3396 120.1373 124.1214 128.4827 107.3941 108.5076 131.4497 120.0396 122.8474 117.4408 119.7115 118.4438 120.9892 120.5564 119.4761 120.2623 120.2501 118.4372 122.0322 119.5296 120.1315 119.8096 120.0588 118.2125 118.9323 122.855 121.3953 119.2887 119.3152 117.6888 120.9065 121.4045 117.9955 118.9985 123.0059 120.9556 119.687 119.3573 117.7581 120.9029 121.339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 10 10 8 8 10 10 8 8 9 9 12 12 24 24 7 7 24 24 6 6 11 11 6 6 8 8 5 5 14 14 5 5 13 13 4 4 5 5 6 6 16 16 6 6 15 15 9 9 25 25 9 9 26 26 12 12 27 27 12 12 28 28 1 1 13 13 14 14 29 29 2 2 15 15 16 16 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 3 7 3 7 13 14 13 14 4 11 4 11 8 11 8 11 15 16 15 16 3 5 3 5 10 23 10 23 17 25 17 25 18 26 18 26 7 23 7 23 20 27 20 27 21 28 21 28 1 19 1 19 19 29 19 29 2 22 2 22 22 31 22 31 18 30 18 30 17 30 17 30 21 32 21 32 20 32 20 -0.0992 -179.9695 -179.11 1.0196 -23.4979 156.3139 155.3442 -24.844 178.5696 -0.9739 -0.4455 -179.989 -179.6848 0.6044 0.3065 -179.4043 1.6813 -178.5006 -178.3097 1.5084 -0.3978 179.4828 179.3968 -0.7226 179.8266 0.4806 0.1065 -179.2394 179.8391 1.0164 0.0268 -178.7959 179.6546 0.8862 -0.5347 -179.3031 -179.0058 0.4279 0.5115 179.9451 179.9028 0.2587 0.0886 -179.5554 -179.9212 0.1619 -0.0971 179.9859 -179.7409 0.4109 -0.9129 179.2389 0.6337 -179.6816 179.4023 -0.913 -179.9444 0.0015 -0.2912 179.6547 0.0145 -179.9502 179.9313 -0.0335 179.8328 0.0098 -0.3201 179.8569 -0.2128 179.6093 -179.8974 -0.0754 179.8632 -0.1104 -0.0821 179.9443 0.0732 -179.9533 -179.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 323.0893999999998 AuxInfo=1/0/N:21,18,22,19,16,14,15,13,11,20,17,12,9,7,10,8,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:32ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s4s5;s7s10;s6;s9;s9;s12;s12;s1s13;s14;s17s18;s2s15;s16;s20s21;s11;s6;s13;s14;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.490785 0.000000 4.922888 7.905239 0.000000 6.926469 6.975857 4.649556 0.000000 5.151629 7.524416 2.373333 2.363182 0.000000 7.750262 5.176532 2.876987 4.839243 3.631119 0.000000 6.978626 5.549244 2.454123 3.501376 2.363253 1.369040 0.000000 5.436595 7.099344 1.203968 3.512017 1.418653 2.491473 1.553226 0.000000 3.990380 8.939162 3.009497 2.985091 1.440243 4.963363 3.767805 2.529538 0.000000 6.535556 6.501035 3.558882 1.196847 1.491544 3.690346 2.332587 2.380130 2.610374 0.000000 7.453831 5.181643 3.512449 2.437230 2.358406 2.517179 1.358666 2.365498 3.758215 1.470451 0.000000 9.174609 3.983027 4.301026 5.632456 4.870723 1.428801 2.507605 3.871134 6.264349 4.600876 3.195389 0.000000 2.688374 9.893752 2.864145 4.360741 2.465004 5.421798 4.452092 2.958885 1.407277 3.860052 4.789360 6.818993 0.000000 4.503351 9.517103 4.385697 2.831219 2.464374 6.083216 4.789251 3.781155 1.408132 3.028536 4.429743 7.285285 2.441684 0.000000 9.987919 2.685684 5.266621 5.397797 5.250736 2.491125 3.028906 4.569807 6.690698 4.572885 3.106323 1.402672 7.473876 7.509282 0.000000 9.907875 4.501198 5.016820 7.015448 6.045126 2.416539 3.726911 4.877602 7.375921 5.947091 4.581071 1.414936 7.750101 8.492259 2.444942 0.000000 1.727788 11.229155 4.184626 5.276727 3.726279 6.812347 5.831696 4.347088 2.403325 5.004197 6.079922 8.211484 1.393939 2.775563 8.849036 9.129942 0.000000 3.985273 10.911267 5.333817 4.141406 3.740043 7.348496 6.097885 4.944505 2.424346 4.419041 5.816062 8.603093 2.809034 1.395665 8.885747 9.763327 2.396602 0.000000 2.693025 11.718273 5.272899 5.223758 4.253762 7.683210 6.558335 5.194157 2.813541 5.263186 6.541514 9.032034 2.448047 2.432098 9.504125 10.067775 1.395304 1.398749 0.000000 11.361241 1.724036 6.588750 6.640070 6.644086 3.739397 4.419688 5.951764 8.084318 5.902342 4.451763 2.401604 8.866567 8.872589 1.397345 2.777163 10.244095 10.255880 10.897848 0.000000 11.293373 3.986466 6.399261 7.991533 7.280849 3.701950 4.923086 6.192047 8.652519 7.006703 5.569706 2.427429 9.098713 9.706024 2.813551 1.393082 10.484838 11.012831 11.385095 2.399948 0.000000 11.978558 2.691529 7.097276 7.845892 7.556860 4.238058 5.222320 6.665812 8.982917 7.005629 5.535283 2.811358 9.615175 9.893206 2.448964 2.430044 11.007588 11.253131 11.780530 1.393835 1.401050 0.000000 8.505589 4.283531 4.543898 2.810246 3.383085 3.002970 2.204225 3.428536 4.733475 2.219102 1.080908 3.200314 5.832446 5.238129 2.636673 4.610807 7.092825 6.630864 7.465383 3.831159 5.366882 5.067114 0.000000 7.375090 6.052391 2.486312 5.517650 3.920492 1.032220 2.046779 2.568383 5.090689 4.327882 3.363336 2.102361 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5.113256 6.154939 3.386468 2.553206 6.470532 7.317099 7.477743 4.516720 3.956445 4.782423 4.053922 0.000000 2.900091 9.835080 2.304304 4.905435 2.708499 4.877579 4.189366 2.716827 2.191674 4.137014 4.815340 6.271536 1.090715 3.455162 7.183172 6.984695 2.172165 3.917014 3.450860 8.533822 8.378112 9.094558 5.879565 4.464532 0.000000 5.717965 9.383737 4.919872 2.281538 2.710921 6.088656 4.770054 4.060141 2.182486 2.754653 4.169487 7.238435 3.450203 1.090335 7.408187 8.483042 3.892305 2.173938 3.446912 8.761357 9.678857 9.825473 4.803536 6.376812 4.360512 0.000000 9.881786 2.874446 5.239199 4.782873 4.893441 2.775566 2.862743 4.379454 6.322254 4.044658 2.607227 2.200208 7.223057 7.046910 1.088555 3.459018 8.584502 8.449331 9.159823 2.160960 3.921143 3.444142 2.003095 3.791808 7.018152 6.679393 0.000000 9.284272 5.712402 4.436654 7.510772 6.047843 2.635928 3.994799 4.711140 7.222164 6.306263 5.157902 2.185818 7.357884 8.457586 3.451125 1.096187 8.685066 9.627153 9.752483 3.890920 2.173762 3.446841 5.509658 2.312606 6.606476 8.624291 4.370328 0.000000 4.962785 11.860370 6.390667 4.656419 4.641385 8.190619 6.943665 5.893641 3.433516 5.114944 6.549037 9.457979 3.921252 2.167287 9.783332 10.600266 3.408647 1.094797 2.170559 11.162149 11.878505 12.157457 7.256745 8.271781 5.011806 2.494975 9.115032 10.577172 0.000000 2.927136 13.110754 6.328810 6.289303 5.374535 8.712062 7.662866 6.295346 3.938095 6.361789 7.673368 10.097662 3.455225 3.456948 10.723819 11.025320 2.180642 2.191581 1.093249 12.129363 12.397937 12.929320 8.576419 8.508150 4.346731 4.355582 10.251883 10.762765 2.519136 0.000000 11.759417 4.962159 6.860330 9.209268 8.174820 4.589855 5.900621 6.941251 9.464897 8.115081 6.757902 3.442664 9.742932 10.614530 3.927574 2.168376 11.100884 11.868375 12.113655 3.410984 1.094502 2.172768 6.743014 4.642783 9.035863 10.627689 5.015619 2.497851 12.763297 13.150047 0.000000 13.050295 2.925729 8.050875 9.084981 8.711158 5.352519 6.368096 7.737545 10.123046 8.212849 6.746802 3.942056 10.704648 11.073442 3.457664 3.450991 12.105500 12.435737 12.933651 2.180265 2.192567 1.092848 6.330439 5.857088 10.181900 10.848285 4.336176 4.355772 13.206063 14.015980 2.520629 0.000000 0.6057666 0.0852658 0.0753645 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12880 NPrTT= 65470 LenC2= 10203 LenP2D= 32060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 228 229 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1794.03566903515 -1793.85627535024 0.179393684909 -1794.34271922014 -0.486443869895 -1794.39304414290 -0.050324922764 -1794.46913842728 -0.076094284378 -1794.47833972984 -0.009201302556 -1794.48158941007 -0.003249680229 -1794.48186806715 -0.000278657079 -1794.48191261149 -0.000044544342 -1794.48191626839 -0.000003656906 -1794.48209891777 -0.000182649377 -1794.48210326051 -0.000004342740 -1794.48210021866 0.000003041851 -1794.48210393402 -0.000003715359 -1794.48210405074 -0.000000116724 -1794.48210405471 -0.000000003968 -1794.48210405507 -0.000000000363 -1794.48210405514 -0.000000000065 -1794.48210405509 0.000000000044 -1794.48210406 19 1.788785384647e+03 -7.854138386437e+03 2.455562788548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59471117e+00 5.68038668e-01 -3.00565747e-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 28 29 30 31 32 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019092948 0.040929512 -0.000417923 0.015028338 -0.041374395 0.010354743 -0.010698145 0.076885077 -0.019068307 -0.026494420 -0.075974902 0.019833676 -0.000420599 0.010435757 -0.002530952 0.005046622 -0.004392102 0.001120180 -0.009348035 0.020432538 -0.005206710 0.021094003 -0.086262589 0.021327723 0.016175348 -0.004152639 0.000649322 0.027370241 0.081738216 -0.020824735 0.001231301 -0.021511772 0.005461693 -0.018276039 0.015400571 -0.003865376 0.005661484 0.007636771 0.001042453 0.004073302 -0.014841354 -0.001146999 -0.006805365 -0.007245743 0.001835877 -0.002841454 0.002094573 -0.000546821 0.009960983 -0.022158319 0.000043827 -0.005477824 -0.006236202 0.000108596 -0.008304822 -0.002825460 -0.000034049 -0.009351268 0.021801439 -0.005445995 0.006829055 0.008393457 -0.002102437 0.009236295 0.002205603 -0.000540618 -0.003758688 -0.004250226 0.001105101 -0.001753020 -0.004987911 0.001248674 -0.001874588 -0.003115605 -0.000156903 -0.001023948 0.004192259 0.000040202 0.008073831 0.004192157 -0.001084957 -0.003093588 0.003768551 -0.000944855 -0.001273635 -0.001905475 -0.000125008 -0.003500641 0.001139441 -0.000116300 0.001225875 0.001195389 -0.000303203 0.002382351 -0.001206618 0.000290079 0.086262589 0.019847667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1794.50541754490 -1794.50543262335 -0.000015078448 -1794.50543228388 0.000000339471 -1794.50543271696 -0.000000433075 -1794.50543274345 -0.000000026499 -1794.50543275511 -0.000000011652 -1794.50543275633 -0.000000001223 -1794.50543275642 -0.000000000086 -1794.50543275641 0.000000000006 -1794.50543276 9 1.787757011749e+03 -7.808638724586e+03 2.433342960305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720025 -100.703642 -18.793991 -18.781374 -14.086156 -14.080872 -10.048741 -10.039890 -10.001772 -9.995400 -9.991922 -9.976573 -9.973509 -9.945425 -9.944395 -9.942679 -9.940266 -9.937816 -9.925294 -9.924864 -9.924557 -9.919181 -9.199026 -9.182661 -7.024881 -7.011029 -7.010631 -7.008453 -6.994693 -6.994325 -1.007774 -0.986263 -0.925787 -0.907401 -0.832019 -0.817136 -0.790394 -0.775905 -0.752132 -0.718562 -0.701570 -0.690413 -0.677608 -0.642578 -0.612788 -0.598900 -0.581825 -0.569078 -0.547311 -0.531349 -0.508941 -0.497713 -0.480811 -0.465678 -0.454378 -0.451362 -0.439040 -0.436487 -0.423426 -0.417892 -0.409878 -0.402846 -0.401211 -0.396397 -0.393002 -0.384379 -0.371199 -0.362922 -0.360961 -0.352435 -0.347990 -0.346233 -0.331879 -0.311467 -0.304244 -0.285707 -0.279174 -0.273316 -0.270247 -0.265498 -0.248506 -0.240449 -0.233973 -0.225483 -0.212715 -0.137604 -0.072931 -0.066935 -0.056853 -0.051686 -0.033632 -0.018403 -0.002287 0.020572 0.038793 0.063397 0.070168 0.081384 0.091002 0.097971 0.106558 0.111707 0.125616 0.128352 0.131440 0.133549 0.140871 0.142300 0.160034 0.167587 0.179310 0.184272 0.199377 0.205031 0.210207 0.216804 0.225747 0.233747 0.238372 0.246487 0.256574 0.264179 0.270407 0.271669 0.280690 0.285292 0.288942 0.297684 0.303260 0.307842 0.309530 0.320041 0.324393 0.329035 0.333484 0.338646 0.344923 0.348321 0.352600 0.356780 0.358698 0.362918 0.370054 0.376621 0.378516 0.380523 0.387196 0.388420 0.394320 0.403894 0.406327 0.412940 0.426802 0.434267 0.442303 0.453153 0.457411 0.463165 0.468377 0.478021 0.489664 0.495816 0.500239 0.515687 0.530057 0.535212 0.546069 0.562391 0.587388 0.591004 0.599882 0.606801 0.610883 0.617468 0.632146 0.637012 0.653941 0.668824 0.675927 0.681545 0.689466 0.697240 0.713406 0.734189 0.743855 0.754509 0.767055 0.777420 0.787012 0.814754 0.831286 0.852598 0.876157 0.882858 0.887275 0.899817 0.904747 0.918415 0.932910 0.944143 0.952492 0.970444 0.987573 1.000000 1.012519 1.032672 1.039741 1.057158 1.071483 1.098282 1.122714 1.138411 1.158334 1.177351 1.182429 1.223196 1.236842 1.269569 1.323547 1.390735 1.416554 1.427960 1.453103 1.489940 1.662510 1.701367 5.858335 5.874726 5.892185 5.894956 5.907665 5.910593 8.804885 8.818664 22.230872 22.267779 22.350742 22.457278 22.506811 22.517780 22.528413 22.546932 22.557638 22.607491 22.626100 22.655300 22.676772 22.685394 22.746414 22.760738 31.468398 31.495515 41.513607 41.532791 217.708020 217.721980 137.016865 137.016881 29.117051 29.116656 22.044544 22.044482 15.955153 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0.00157 0.06910 0.00332 0.00836 0.09399 0.01080 -0.03311 -0.01810 -0.00230 -0.00410 -0.05191 0.02177 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97464 1.01027 1.08808 0.92996 1.80011 1.78502 1.80239 0.22749 0.22870 0.22790 0.89005 0.69740 0.91269 0.90890 0.62958 0.98039 0.74384 1.22401 0.97473 1.01013 1.08948 0.93122 1.79984 1.78644 1.80116 0.22744 0.22858 0.22789 0.88733 0.71569 0.89810 0.89851 0.65282 0.95090 1.13254 0.85913 0.97559 0.86989 1.31110 1.03857 1.01990 0.43319 0.22937 0.36148 1.13254 0.85912 0.98013 0.85562 1.27518 1.08693 1.00666 0.37996 0.26393 0.35201 1.15920 0.83098 0.82156 0.75035 0.96960 0.98921 1.12413 0.13080 0.14608 0.40889 1.15907 0.83118 0.82128 0.74997 0.97362 1.02386 1.13884 0.07575 0.22352 0.42264 1.17434 0.81403 0.76474 0.34507 0.86054 0.92089 0.80653 -0.01000 -0.08250 0.16670 1.17448 0.81396 0.78931 0.25874 0.89497 0.85302 0.75524 0.17231 0.09656 0.16018 1.17437 0.81412 0.76436 0.30294 0.79363 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0.08712 0.22284 1.17437 0.81411 0.75279 0.53594 0.94782 0.88446 0.78726 0.15627 0.00169 0.21052 0.50929 0.21671 0.48023 0.16668 0.50539 0.18888 0.50907 0.20092 0.51338 0.23507 0.51338 0.24460 0.51431 0.24983 0.51110 0.22942 0.51380 0.24549 0.51024 0.22528 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 28 29 30 31 32 Cl Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.061417 -0.048106 -0.230782 -0.192063 -0.330800 -0.419733 0.239645 0.031230 0.502530 0.180590 -0.432994 0.549399 -0.303842 -0.370520 -0.256940 -0.470513 -0.098717 -0.204388 -0.254333 -0.106253 -0.173688 -0.265239 0.273995 0.353097 0.305729 0.290013 0.251549 0.242024 0.235856 0.259482 0.240707 0.264480 0.00000 1.38906116e+00 5.03617701e-01 -4.61498031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5306 1.2801 -1.1730 3.9345 -127.7780 -146.5327 -145.7907 21.2204 -1.4815 2.4935 12.2558 -6.4989 -5.7569 21.2204 -1.4815 2.4935 7.9708 22.0097 18.0756 30.4679 9.6493 -28.6329 -5.1014 2.9670 -7.8993 -21.1912 -13353.3549 -2289.0111 -277.0225 1590.7736 -84.8514 899.4772 172.5197 -26.6332 158.9588 -2815.0729 -2604.7347 -434.9351 31.0047 -16.1378 262.5965 0 -1794.5054328 6.974E-9 8.342E-6 9.1118791,-4.8317718,-4.2801072,15.7768837,-1.1014557,1.8538221 C01 [X(C16H10Cl2N2O2)] 1.3890612 0.5036177 -0.461498 @ 0.000011668 -0.000026530 -0.000001143 -0.000011570 0.000025006 -0.000008307 0.000004764 0.000003943 0.000007564 0.000012836 0.000023747 -0.000002400 0.000004678 0.000002938 -0.000007972 -0.000003260 0.000006837 -0.000000858 0.000005588 0.000007108 -0.000006461 -0.000009123 -0.000006670 0.000008847 -0.000004439 -0.000007575 -0.000013216 0.000000483 -0.000026204 0.000009482 -0.000009966 -0.000005206 0.000006913 -0.000002474 0.000000715 0.000002043 0.000003760 0.000013895 0.000012326 -0.000001492 -0.000001803 -0.000011101 0.000000274 -0.000008293 0.000001768 -0.000000016 -0.000003566 0.000001011 -0.000009642 0.000025424 0.000005459 0.000003381 -0.000003383 0.000004347 -0.000004264 0.000009943 -0.000000829 0.000008441 -0.000026097 0.000006511 0.000002315 0.000003735 -0.000000217 0.000003227 -0.000004449 0.000001179 0.000002023 0.000000529 -0.000001721 -0.000001139 -0.000004956 -0.000005494 -0.000002273 -0.000002110 -0.000005159 -0.000003480 0.000003192 0.000002307 -0.000000426 0.000000131 -0.000001767 0.000000187 -0.000000084 -0.000000002 -0.000000147 0.000000656 -0.000001758 0.000001160 -0.000000367 -0.000001055 -0.000000248 -0.000000121 0.000000199 -0.000000828 -0.000000386 -0.000000498 323.0893999999998 AuxInfo=1/0/N:21,18,22,19,16,14,15,13,11,20,17,12,9,7,10,8,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:32ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s4s5;s7s10;s6;s9;s9;s12;s12;s1s13;s14;s17s18;s2s15;s16;s20s21;s11;s6;s13;s14;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000288558 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.0893999999998 0 1 AuxInfo=1/0/N:21,18,22,19,16,14,15,13,11,20,17,12,9,7,10,8,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:32ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s4s5;s7s10;s6;s9;s9;s12;s12;s1s13;s14;s17s18;s2s15;s16;s20s21;s11;s6;s13;s14;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18696.inp" -scrdir="/scratch/" chk=000288558-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 000288558 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000121 0.000035 0.120473 0.030136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.529429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1793.0333696329 256 592 256 85 85 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 32 32 32 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 0 0 0 0 0 323.0893999999998 AuxInfo=1/0/N:21,18,22,19,16,14,15,13,11,20,17,12,9,7,10,8,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:32ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s4s5;s7s10;s6;s9;s9;s12;s12;s1s13;s14;s17s18;s2s15;s16;s20s21;s11;s6;s13;s14;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.717900 0.000000 5.072445 7.954042 0.000000 7.025395 7.373124 4.734653 0.000000 5.244769 7.764636 2.408577 2.420219 0.000000 7.757104 5.260204 2.766915 4.875751 3.585831 0.000000 7.059561 5.689069 2.453331 3.528395 2.352050 1.366250 0.000000 5.563073 7.211039 1.262793 3.531929 1.398349 2.418031 1.522564 0.000000 4.102890 9.189392 3.055081 3.028655 1.436471 4.906605 3.755025 2.526817 0.000000 6.598788 6.825413 3.575947 1.252574 1.484197 3.674391 2.311749 2.335077 2.599419 0.000000 7.549668 5.440871 3.556034 2.451909 2.379086 2.561270 1.379762 2.360272 3.770536 1.467873 0.000000 9.151583 4.097376 4.152190 5.770143 4.873213 1.411730 2.530411 3.805066 6.246570 4.676947 3.320668 0.000000 2.779976 10.088600 2.956988 4.376420 2.468361 5.370844 4.455959 3.000808 1.420626 3.834967 4.804079 6.770788 0.000000 4.627668 9.850469 4.406809 2.930442 2.477458 6.033014 4.780152 3.765039 1.419359 3.065321 4.458862 7.299997 2.461198 0.000000 10.080571 2.774568 5.208574 5.644480 5.358238 2.486741 3.087341 4.576570 6.791356 4.757690 3.290643 1.419961 7.534171 7.662616 0.000000 9.780270 4.616215 4.795513 7.139605 6.006690 2.422769 3.749020 4.781701 7.301460 6.002528 4.704189 1.423091 7.631304 8.448870 2.458569 0.000000 1.825677 11.455246 4.265161 5.307915 3.741335 6.765418 5.843487 4.390164 2.426891 4.999146 6.107076 8.168818 1.404096 2.802024 8.926663 9.005309 0.000000 4.099201 11.258822 5.365834 4.230955 3.761107 7.303083 6.100907 4.946567 2.443830 4.459574 5.855482 8.614446 2.826458 1.410025 9.043009 9.704820 2.413603 0.000000 2.792553 12.020410 5.334150 5.289059 4.281349 7.643934 6.575232 5.225915 2.844889 5.290028 6.584890 9.022517 2.468785 2.462123 9.632070 9.977395 1.407051 1.413350 0.000000 11.433146 1.821515 6.508517 6.931994 6.763819 3.744175 4.484859 5.957621 8.197158 6.118108 4.651857 2.427707 8.923575 9.053551 1.405812 2.794734 10.319683 10.439464 11.037741 0.000000 11.180074 4.098481 6.198664 8.183092 7.288224 3.718323 4.967749 6.123981 8.624912 7.121750 5.732865 2.452322 9.011671 9.723675 2.833073 1.406717 10.393197 11.014270 11.341354 2.416383 0.000000 11.965692 2.789744 6.963991 8.114791 7.638542 4.259682 5.290597 6.646836 9.044340 7.194214 5.734943 2.849272 9.613771 10.016892 2.472055 2.455859 11.014070 11.370320 11.848507 1.407045 1.415570 0.000000 8.589570 4.637066 4.595921 2.790842 3.402229 3.110816 2.250200 3.431936 4.739494 2.219650 1.085116 3.436848 5.837733 5.262077 2.943569 4.858651 7.109262 6.663744 7.499295 4.160865 5.666978 5.402460 0.000000 7.263042 6.147442 2.242470 5.468236 3.763562 1.032036 1.998339 2.403579 4.909882 4.221510 3.354821 2.089142 5.113256 6.154939 3.386467 2.553206 6.470532 7.317099 7.477743 4.516720 3.956445 4.782423 4.053921 0.000000 2.900091 9.835079 2.304303 4.905434 2.708499 4.877578 4.189365 2.716826 2.191674 4.137014 4.815339 6.271535 1.090716 3.455162 7.183172 6.984694 2.172165 3.917014 3.450860 8.533822 8.378112 9.094558 5.879565 4.464531 0.000000 5.717964 9.383737 4.919872 2.281538 2.710920 6.088656 4.770055 4.060140 2.182486 2.754653 4.169488 7.238434 3.450202 1.090335 7.408187 8.483041 3.892305 2.173938 3.446911 8.761357 9.678857 9.825473 4.803536 6.376811 4.360512 0.000000 9.881786 2.874446 5.239199 4.782873 4.893442 2.775566 2.862743 4.379454 6.322254 4.044658 2.607227 2.200208 7.223058 7.046911 1.088555 3.459017 8.584502 8.449332 9.159824 2.160960 3.921143 3.444142 2.003095 3.791807 7.018152 6.679393 0.000000 9.284272 5.712402 4.436655 7.510772 6.047844 2.635929 3.994799 4.711141 7.222164 6.306263 5.157902 2.185819 7.357885 8.457586 3.451125 1.096188 8.685066 9.627154 9.752484 3.890921 2.173762 3.446841 5.509658 2.312607 6.606476 8.624292 4.370328 0.000000 4.962785 11.860370 6.390666 4.656419 4.641384 8.190619 6.943665 5.893640 3.433516 5.114944 6.549037 9.457979 3.921251 2.167286 9.783332 10.600265 3.408646 1.094796 2.170559 11.162149 11.878504 12.157458 7.256745 8.271780 5.011805 2.494974 9.115033 10.577172 0.000000 2.927135 13.110753 6.328809 6.289303 5.374534 8.712061 7.662866 6.295346 3.938094 6.361789 7.673368 10.097661 3.455224 3.456947 10.723818 11.025319 2.180642 2.191581 1.093248 12.129363 12.397937 12.929320 8.576419 8.508150 4.346731 4.355582 10.251883 10.762765 2.519136 0.000000 11.759417 4.962158 6.860330 9.209268 8.174821 4.589855 5.900620 6.941251 9.464897 8.115080 6.757901 3.442665 9.742933 10.614530 3.927574 2.168376 11.100883 11.868375 12.113655 3.410984 1.094502 2.172768 6.743013 4.642783 9.035862 10.627689 5.015618 2.497850 12.763296 13.150046 0.000000 13.050295 2.925728 8.050875 9.084980 8.711158 5.352519 6.368096 7.737546 10.123046 8.212848 6.746801 3.942057 10.704649 11.073442 3.457664 3.450991 12.105499 12.435737 12.933651 2.180264 2.192567 1.092847 6.330438 5.857088 10.181899 10.848285 4.336175 4.355772 13.206063 14.015980 2.520630 0.000000 C16H10Cl2N2O2 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 0 0 0 0 0 323.0893999999998 AuxInfo=1/0/N:21,18,22,19,16,14,15,13,11,20,17,12,9,7,10,8,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:32ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s4s5;s7s10;s6;s9;s9;s12;s12;s1s13;s14;s17s18;s2s15;s16;s20s21;s11;s6;s13;s14;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6057667 0.0852658 0.0753645 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= 12880 NPrTT= 65470 LenC2= 10203 LenP2D= 32060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 229 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1794.07311208172 -1793.76713541503 0.305976666697 -1794.34946250718 -0.582327092156 -1794.43375231721 -0.084289810030 -1794.48222753766 -0.048475220452 -1794.49660684337 -0.014379305702 -1794.50463602646 -0.008029183092 -1794.50516320942 -0.000527182956 -1794.50523021563 -0.000067006213 -1794.50523756365 -0.000007348026 -1794.50541620411 -0.000178640455 -1794.50541728080 -0.000001076688 -1794.50541525481 0.000002025989 -1794.50542001273 -0.000004757921 -1794.50542057478 -0.000000562047 -1794.50542058975 -0.000000014973 -1794.50542059081 -0.000000001064 -1794.50542059094 -0.000000000132 -1794.50542059099 -0.000000000049 -1794.50542059096 0.000000000030 -1794.50542059 20 1.787757159331e+03 -7.808639213215e+03 2.433343263661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218710 IEndB= 218710 NGot= 402653184 MDV= 402516907 LenX= 402516907 LenY= 402450930 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.47D-14 1.01D-09 XBig12= 9.66D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.47D-14 1.01D-09 XBig12= 4.31D+02 2.75D+00. 96 vectors produced by pass 2 Test12= 1.47D-14 1.01D-09 XBig12= 2.68D+00 1.76D-01. 96 vectors produced by pass 3 Test12= 1.47D-14 1.01D-09 XBig12= 2.32D-03 3.82D-03. 91 vectors produced by pass 4 Test12= 1.47D-14 1.01D-09 XBig12= 6.57D-07 5.84D-05. 22 vectors produced by pass 5 Test12= 1.47D-14 1.01D-09 XBig12= 6.08D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.01D-09 XBig12= 1.12D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.92D-15 Solved reduced A of dimension 500 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.566 -27.392 249.302 -0.465 -0.697 83.356 628.825 -92.523 665.038 3.883 -17.950 130.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3282.800S 2018-04-14T11:26:15.000+02:00 -100.72001 -100.70364 -18.79399 -18.78137 -14.08616 -14.08087 -10.04874 -10.03989 -10.00178 -9.99539 -9.99192 -9.97658 -9.97351 -9.94542 -9.94439 -9.94267 -9.94026 -9.93782 -9.92530 -9.92487 -9.92456 -9.91918 -9.19901 -9.18266 -7.02487 -7.01102 -7.01062 -7.00846 -6.99470 -6.99433 -1.00777 -0.98626 -0.92579 -0.90740 -0.83202 -0.81714 -0.79039 -0.77590 -0.75213 -0.71856 -0.70157 -0.69041 -0.67761 -0.64258 -0.61279 -0.59890 -0.58182 -0.56908 -0.54731 -0.53135 -0.50894 -0.49771 -0.48081 -0.46568 -0.45438 -0.45136 -0.43904 -0.43649 -0.42342 -0.41789 -0.40988 -0.40285 -0.40121 -0.39640 -0.39300 -0.38438 -0.37120 -0.36292 -0.36096 -0.35243 -0.34799 -0.34623 -0.33188 -0.31147 -0.30424 -0.28571 -0.27917 -0.27332 -0.27025 -0.26549 -0.24850 -0.24045 -0.23397 -0.22548 -0.21272 -0.13760 -0.07293 -0.06693 -0.05685 -0.05169 -0.03363 -0.01840 -0.00229 0.02057 0.03880 0.06340 0.07017 0.08138 0.09101 0.09797 0.10656 0.11171 0.12562 0.12835 0.13144 0.13355 0.14087 0.14231 0.16003 0.16758 0.17931 0.18427 0.19937 0.20503 0.21021 0.21679 0.22573 0.23375 0.23842 0.24649 0.25657 0.26419 0.27039 0.27166 0.28066 0.28529 0.28894 0.29768 0.30327 0.30784 0.30952 0.32004 0.32440 0.32902 0.33347 0.33865 0.34493 0.34832 0.35262 0.35679 0.35871 0.36292 0.37007 0.37663 0.37854 0.38054 0.38719 0.38841 0.39431 0.40389 0.40633 0.41294 0.42681 0.43427 0.44230 0.45316 0.45741 0.46316 0.46837 0.47801 0.48967 0.49582 0.50024 0.51568 0.53006 0.53520 0.54608 0.56240 0.58740 0.59101 0.59988 0.60680 0.61089 0.61746 0.63212 0.63700 0.65394 0.66882 0.67594 0.68154 0.68947 0.69723 0.71343 0.73420 0.74385 0.75451 0.76704 0.77742 0.78699 0.81474 0.83129 0.85261 0.87617 0.88285 0.88729 0.89983 0.90475 0.91844 0.93291 0.94413 0.95249 0.97044 0.98758 0.99999 1.01248 1.03267 1.03977 1.05713 1.07146 1.09828 1.12269 1.13840 1.15833 1.17734 1.18243 1.22321 1.23684 1.26958 1.32353 1.39074 1.41659 1.42796 1.45313 1.48995 1.66250 1.70136 5.85836 5.87471 5.89215 5.89499 5.90764 5.91061 8.80490 8.81866 22.23087 22.26778 22.35074 22.45728 22.50682 22.51778 22.52842 22.54693 22.55764 22.60750 22.62610 22.65531 22.67677 22.68539 22.74642 22.76074 31.46839 31.49551 41.51361 41.53280 217.70803 217.72198 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 28 29 30 31 32 Cl Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.061404 -0.048081 -0.230806 -0.192076 -0.330938 -0.419763 0.239658 0.031281 0.502784 0.180590 -0.432951 0.549479 -0.303880 -0.370652 -0.256894 -0.470532 -0.098754 -0.204392 -0.254372 -0.106298 -0.173707 -0.265254 0.273969 0.353109 0.305748 0.290040 0.251507 0.242039 0.235854 0.259495 0.240722 0.264478 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 17 18 19 20 21 22 Cl Cl O O N N C C C C C C C C C C C C C C C C -0.061404 -0.048081 -0.230806 -0.192076 -0.330938 -0.066654 0.239658 0.031281 0.502784 0.180590 -0.158983 0.549479 0.001869 -0.080613 -0.005387 -0.228493 -0.098754 0.031462 0.005123 -0.106298 0.067015 -0.000776 0.00000 1.29997042e+00 -7.62660524e-01 3.53185666e-01 3.91566481e+02 -2.73916579e+01 2.49301898e+02 -4.65274262e-01 -6.97135341e-01 8.33561609e+01 -3.2946 -1.2049 -0.0016 0.0005 0.0011 5.3202 10.7026 21.9481 30.2586 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6085 21.9340 30.2553 50.6754 82.9407 91.4649 142.7498 166.0518 178.0085 179.6376 182.0809 226.6051 243.4394 261.7682 285.0803 314.4965 332.4545 367.9269 389.1202 407.0747 430.4876 435.7499 466.5820 481.5912 555.2369 569.2043 572.4768 586.0484 612.0032 652.4410 676.2050 676.7415 678.6713 679.1439 716.1605 744.3856 764.3971 766.1670 779.8517 787.2961 800.4735 849.0999 876.7500 880.9228 890.6604 901.4946 930.4363 972.7559 975.8114 979.3927 982.1539 998.2075 1066.7856 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