Gaussian 09 GINC-KIMIK2032 CBGUSER 000227069 EM64L-G09RevD.01 8-Jan-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 295.9799999999999 0 1 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.2,6.3,7.3,14.2,15.1/rA:22ClClClClS1N2CCCCCC3C3CC2HHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s6s8;s5s6;s8;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26819.inp" -scrdir="/scratch/" chk=000227069.chk nprocshared=4 mem=7500MB #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 000227069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 7 9 12 13 15 14 15 8 10 12 11 14 16 10 11 13 17 18 19 20 13 21 22 1.7473 1.7446 1.6928 1.6921 1.5927 1.4599 1.1765 1.5578 1.5401 1.5093 1.5641 1.5227 1.1001 1.5374 1.549 1.5077 1.099 1.0974 1.0961 1.0968 1.3376 1.098 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 1 1 1 8 8 10 7 7 7 11 11 14 2 2 2 10 10 11 7 7 7 9 9 17 8 8 8 9 9 19 3 3 7 4 4 9 6 6 6 8 8 21 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 8 10 12 10 12 12 11 14 16 14 16 16 10 11 13 11 13 13 9 17 18 17 18 18 9 19 20 19 20 20 7 13 13 9 12 12 8 21 22 21 22 22 115.0795 115.2384 113.1668 117.0541 100.0742 110.3095 98.4655 102.317 115.7508 109.3893 113.235 107.4519 108.318 113.6941 115.0407 117.2838 101.5346 98.7476 108.2906 93.2263 113.7651 113.5117 113.7442 113.3758 108.7042 102.6286 113.2272 109.3688 111.8692 111.5315 108.1803 124.3502 128.1958 107.3407 124.3477 128.2185 107.3265 108.7761 110.5987 109.8297 109.3092 110.6789 107.6457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 5 5 15 15 6 6 3 3 -1 -2 180.8355 estimate D2E/DX2|estimate D2E/DX2 179.7236 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 15 15 15 1 1 1 10 10 10 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 10 10 7 7 7 14 14 14 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 11 11 11 13 13 13 2 2 2 10 10 10 13 13 13 2 2 10 10 11 11 3 3 7 7 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 8 21 22 11 14 16 11 14 16 11 14 16 9 17 18 9 17 18 9 17 18 3 13 3 13 3 13 9 19 20 9 19 20 9 19 20 6 21 22 6 21 22 6 21 22 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 4 12 4 12 4 12 4 9 4 9 179.673 -60.2688 58.4023 160.9599 -75.4229 47.2396 39.2591 162.8763 -74.4613 -63.7546 59.8627 -177.4749 177.6202 59.8788 -65.1286 -59.2136 -176.955 58.0376 53.2968 -64.4445 170.548 26.5576 -157.0394 -107.8315 68.5715 148.066 -35.531 -3.0117 117.7552 -121.53 -128.2997 -7.5328 113.182 112.1292 -127.104 -6.3891 -177.4649 61.6806 -56.7156 -59.7654 179.3801 60.984 59.3082 -61.5463 -179.9425 -178.1638 -60.405 64.4709 57.6896 175.4483 -59.6758 -53.1331 64.6256 -170.4985 -157.6431 80.6602 -40.6576 -34.4114 -156.1081 82.5741 68.9405 -52.7562 -174.074 -26.1778 157.3222 -148.6467 34.8533 106.0494 -70.4506 0.3754 176.6971 -175.8456 0.4761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 7750 NPrTT= 36377 LenC2= 6626 LenP2D= 20597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00405 0.00536 0.00889 0.01116 0.01501 0.01769 0.01972 0.02601 0.02735 0.03716 0.04118 0.04853 0.04890 0.05122 0.05195 0.05242 0.05506 0.05772 0.05829 0.06006 0.06586 0.06996 0.07955 0.08264 0.08542 0.08911 0.09564 0.11253 0.11480 0.12173 0.13682 0.14062 0.16966 0.18767 0.21663 0.23508 0.23883 0.24250 0.24718 0.25605 0.26575 0.28072 0.29198 0.29952 0.30536 0.30871 0.32915 0.33608 0.33761 0.33856 0.33947 0.34031 0.34104 0.34325 0.35568 0.36872 0.51505 0.52254 1.18657 RFO step: Lambda=-5.99561453D-06. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001716 0.000162 0.004682 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.881951e-04 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 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 7 9 12 13 15 14 15 8 10 12 11 14 16 10 11 13 17 18 19 20 13 21 22 1.8568 1.8533 1.7809 1.7763 1.6342 1.4257 1.204 1.5795 1.556 1.5326 1.5774 1.5469 1.1048 1.5564 1.5707 1.5338 1.0991 1.1021 1.1023 1.102 1.3624 1.1085 1.1077 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0017|-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 = 0.0001|-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 = 0.0001|-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 14 1 1 1 8 8 10 7 7 7 11 11 14 2 2 2 10 10 11 7 7 7 9 9 17 8 8 8 9 9 19 3 3 7 4 4 9 6 6 6 8 8 21 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 8 10 12 10 12 12 11 14 16 14 16 16 10 11 13 11 13 13 9 17 18 17 18 18 9 19 20 19 20 20 7 13 13 9 12 12 8 21 22 21 22 22 179.8884 113.3453 115.8123 115.595 101.0698 108.813 100.5672 101.8762 113.5229 107.5299 115.0477 110.083 108.448 115.7083 113.9649 115.4741 101.9458 100.5215 107.5587 91.9091 113.0065 113.1597 113.2487 113.046 111.2398 102.2835 112.9601 111.5445 111.5816 110.0298 108.3692 124.7802 128.026 106.5211 124.5598 128.0188 106.6296 111.5984 109.4927 109.1939 109.1546 110.0443 107.2557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 5 15 6 3 -1 180.0071 -DE/DX|=|0.0002 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 15 15 15 1 1 1 10 10 10 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 10 10 7 7 7 14 14 14 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 11 11 11 13 13 13 2 2 2 10 10 10 13 13 13 2 2 10 10 11 11 3 3 7 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 21 22 11 14 16 11 14 16 11 14 16 9 17 18 9 17 18 9 17 18 3 13 3 13 3 13 9 19 20 9 19 20 9 19 20 6 21 22 6 21 22 6 21 22 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 4 12 4 12 4 12 4 9 4 -176.0688 -55.1054 62.0509 163.5502 -72.1597 47.8025 38.9615 163.2516 -76.7862 -66.3499 57.9402 177.9024 177.847 61.5372 -66.0314 -59.2535 -175.5634 56.8681 52.509 -63.8008 168.6306 28.0181 -160.7516 -100.8387 70.3916 153.5032 -35.2665 -1.8179 118.2534 -119.3876 -125.0793 -5.008 117.351 112.0486 -127.8801 -5.5211 175.2302 54.07 -63.3816 -67.9512 170.8885 53.437 55.7907 -65.3696 177.1788 -177.4311 -61.3314 66.3486 58.3305 174.4301 -57.8898 -52.336 63.7636 -168.5563 -161.3353 77.6368 -42.6891 -35.9367 -156.9645 82.7095 69.2944 -51.7334 -172.0594 -29.333 160.1699 -154.5873 34.9156 99.1774 -71.3197 0.9904 171.0522 -169.8626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.9799999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.2,6.3,7.3,14.2,15.1/rA:22ClClClClS1N2CCCCCC3C3CC2HHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s6s8;s5s6;s8;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445002 0.000000 3.332589 5.457485 0.000000 5.458711 3.333111 3.431231 0.000000 6.874247 8.244867 6.636102 7.545994 0.000000 4.757513 5.725465 5.160699 5.738268 2.769126 0.000000 1.747323 3.903010 2.833105 3.961941 6.249165 3.857445 0.000000 2.793066 4.025417 3.790624 4.429829 5.041157 2.425048 1.557826 0.000000 3.901155 1.744619 3.961384 2.831146 6.905259 4.372858 2.236537 2.430079 0.000000 2.746335 2.750116 3.889632 3.893131 7.372285 4.757709 1.540086 2.374454 1.537436 0.000000 4.043586 2.780428 4.406527 3.734312 5.585841 2.964068 2.431634 1.564116 1.549006 2.390719 0.000000 2.780287 3.874252 1.692761 2.730063 6.441790 4.376319 1.509275 2.517317 2.294279 2.309577 2.873932 0.000000 3.874980 2.779998 2.730384 1.692135 6.824310 4.651339 2.295790 2.897884 1.507705 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3.433983 2.231791 1.099078 3.439662 2.661796 2.664957 4.746795 6.919190 3.780459 0.000000 3.205207 3.201915 5.035915 5.032807 7.189986 4.983194 2.232630 2.639937 2.231594 1.102075 2.661402 3.383065 3.382914 4.171267 5.855987 2.530127 1.816635 0.000000 4.937702 3.259234 4.572303 3.486132 4.896880 2.969295 3.216370 2.249394 2.226208 3.394774 1.102298 3.252817 2.698313 2.692246 3.649090 3.016078 4.319010 3.747857 0.000000 4.749361 2.942355 5.528109 4.661770 5.176763 3.528076 3.212092 2.231399 2.206185 2.853917 1.101968 3.918415 3.467262 3.359813 4.075200 2.363551 3.876709 2.662890 1.787453 0.000000 3.016378 6.189292 3.551363 5.527648 4.752618 2.077463 2.805556 2.178751 4.392606 4.235803 3.569591 3.314721 4.233782 1.108453 3.175889 2.527607 5.032062 4.556353 3.764330 4.262116 0.000000 3.952592 5.293306 3.056759 4.103962 4.743494 2.073176 2.892801 2.189701 3.635682 4.102320 2.843317 2.705749 3.202071 1.107742 3.171007 3.088864 4.898591 4.668415 2.581880 3.767497 1.784441 0.000000 0.3838246 0.2155760 0.1846614 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= 191 192 193 193 193 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 7750 NPrTT= 36377 LenC2= 6571 LenP2D= 20339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.28D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 190 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2638.95137676956 -2638.86152333471 0.089853434855 -2639.03958505564 -0.178061720927 -2639.04586421844 -0.006279162802 -2639.15924744489 -0.113383226452 -2639.16257562952 -0.003328184634 -2639.16364783322 -0.001072203700 -2639.16382417987 -0.000176346642 -2639.16383115038 -0.000006970513 -2639.16419237396 -0.000361223581 -2639.16419188772 0.000000486237 -2639.16419221577 -0.000000328051 -2639.16419266220 -0.000000446423 -2639.16419281689 -0.000000154689 -2639.16419282059 -0.000000003705 -2639.16419282067 -0.000000000077 -2639.16419282076 -0.000000000095 -2639.16419282074 0.000000000025 -2639.16419282 18 2.632518873637e+03 -9.452486284550e+03 2.580001255577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 983040000 MDV= 764269606 LenX= 764269606 LenY= 764227549 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03246873e-01 1.14247214e-01 -4.59350358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.007869522 0.044162074 -0.016626086 0.029293043 -0.038301224 -0.002277754 -0.008526096 0.033796500 0.031832493 0.013532058 -0.018333405 0.039725555 -0.019711733 0.000733853 0.010056087 0.085339080 -0.002706212 -0.044140137 0.008791735 -0.029413793 -0.000900863 -0.003687579 -0.005495084 0.003555859 -0.015630909 0.022337094 -0.008625443 0.006833650 0.000217541 -0.013103797 -0.005772289 -0.001867515 -0.000611957 -0.003906727 -0.005255845 -0.017269213 -0.001271558 -0.002897740 -0.016238576 0.034732375 0.010859912 -0.011203294 -0.107888382 -0.009578317 0.043716049 -0.000395275 0.004575342 -0.003054601 0.000227105 0.000939091 0.002849666 -0.002827207 -0.001782812 -0.003965193 -0.001952047 -0.001966586 0.003177683 0.002341846 -0.004211473 -0.001395760 -0.003688147 0.005074355 -0.001343458 0.002036580 -0.000885758 0.005842739 0.107888382 0.023562622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2639.21007826061 -2639.21015488495 -0.000076624337 -2639.21015104641 0.000003838538 -2639.21015591980 -0.000004873388 -2639.21035322810 -0.000197308302 -2639.21035333119 -0.000000103088 -2639.21035295150 0.000000379691 -2639.21035356115 -0.000000609652 -2639.21035358261 -0.000000021462 -2639.21035358520 -0.000000002587 -2639.21035358543 -0.000000000233 -2639.21035358543 0.000000000005 -2639.21035358542 0.000000000010 -2639.21035359 13 2.631091650653e+03 -9.360857121752e+03 2.534869868492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 983040000 MDV= 764269606 LenX= 764269606 LenY= 764227549 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -100.745909 -100.744046 -100.723181 -100.717913 -88.079807 -14.052981 -10.023360 -10.019739 -10.006845 -10.004987 -10.004463 -9.989879 -9.964883 -9.953317 -9.946295 -9.224618 -9.222758 -9.202050 -9.196816 -7.681392 -7.050784 -7.048968 -7.036717 -7.035714 -7.034835 -7.033810 -7.027940 -7.022784 -7.013964 -7.013880 -7.008700 -7.008582 -5.705545 -5.694640 -5.694532 -0.904796 -0.896360 -0.826898 -0.822894 -0.795032 -0.772971 -0.760845 -0.715648 -0.694014 -0.673804 -0.655338 -0.573926 -0.556157 -0.519537 -0.493404 -0.489444 -0.487632 -0.461006 -0.431298 -0.421528 -0.412090 -0.401800 -0.390949 -0.385578 -0.377945 -0.371697 -0.366702 -0.358195 -0.349278 -0.337437 -0.332181 -0.322736 -0.301744 -0.299594 -0.292572 -0.286158 -0.281047 -0.274017 -0.244133 -0.220798 -0.219965 -0.088262 -0.078829 -0.032952 -0.031976 -0.025519 -0.020470 -0.016098 0.026268 0.050289 0.060737 0.076968 0.081862 0.085946 0.100717 0.115592 0.116223 0.128021 0.139117 0.157561 0.169075 0.180844 0.188039 0.196205 0.204795 0.218933 0.229719 0.250464 0.257755 0.273137 0.277413 0.289276 0.300219 0.324215 0.340340 0.347191 0.352200 0.358942 0.372165 0.376850 0.378588 0.385060 0.413769 0.421568 0.428251 0.429639 0.440045 0.471458 0.485717 0.503277 0.513726 0.520843 0.550203 0.564357 0.579264 0.587375 0.598082 0.626460 0.636968 0.657024 0.660538 0.674681 0.693812 0.704360 0.713205 0.719102 0.729864 0.740534 0.761729 0.775154 0.802367 0.823372 0.833663 0.847044 0.877825 0.912235 0.931867 0.949099 0.970080 0.987336 0.999474 1.017843 1.027878 1.100674 1.130915 1.167637 1.179466 1.185818 1.218848 1.271418 1.291882 1.310464 1.407688 1.491172 5.107294 5.107637 5.181264 5.811955 5.844609 5.848207 5.855417 5.864903 5.881593 5.884530 5.887135 5.901570 5.906526 5.917756 5.929861 7.344453 8.684713 8.820068 8.911949 8.937852 22.342238 22.377987 22.478238 22.522739 22.552468 22.593121 22.613249 22.626421 22.669008 31.463410 191.572811 217.570268 217.732990 217.833986 217.873502 137.016814 137.016818 137.016854 137.016849 121.096180 22.042689 15.958989 15.959266 15.954636 15.954280 15.955661 15.958281 15.957736 15.955086 15.956711 21.398683 21.398657 21.398390 21.398323 18.391706 20.478921 20.478821 20.497872 20.498941 20.497954 20.498989 20.479294 20.479104 20.497591 20.497683 20.497611 20.497735 17.449063 17.467811 17.467960 1.828920 1.841039 2.445984 2.595696 2.859328 2.598297 2.004136 2.043178 2.107788 1.851075 2.135356 1.721165 1.543587 1.534935 1.573977 1.394426 1.779942 1.361913 1.219680 1.876351 1.780149 1.528078 1.834061 1.797961 2.034144 1.431761 1.525230 1.531471 1.575369 1.457882 1.468404 2.258412 2.341942 2.380194 2.346355 2.355266 2.389361 2.373698 2.011528 1.873107 1.846720 2.710913 1.842317 2.036190 2.059276 2.626643 2.817557 2.858570 2.517630 1.402831 1.430314 1.404052 1.202366 1.550743 1.382089 1.414762 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74384 1.22400 0.97491 1.00988 1.08972 0.92238 1.80271 1.78575 1.79881 0.22739 0.22881 0.22772 0.92190 0.70539 0.87249 0.96180 0.61591 0.87790 0.74384 1.22400 0.97489 1.00990 1.09048 0.92205 1.79665 1.78803 1.80262 0.22789 0.22862 0.22737 0.84486 0.73451 0.92127 0.83283 0.67120 0.95307 0.74385 1.22398 0.97524 1.00888 1.09993 0.91327 1.80214 1.79092 1.79400 0.22724 0.22789 0.22763 0.91655 0.77684 0.81632 0.93789 0.70567 0.75666 0.74385 1.22398 0.97521 1.00891 1.10113 0.91130 1.80033 1.80020 1.78653 0.22747 0.22699 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0.21875 0.51321 0.19375 0.50980 0.18654 0.51082 0.22671 0.51169 0.22865 0.51114 0.21195 0.50712 0.22721 0.50928 0.23034 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 Cl Cl Cl Cl S N C C C C C C C C C H H H H H H H 0.008689 0.005921 0.055108 0.058422 0.122319 0.302141 -0.219271 -0.020986 -0.165917 -0.481630 -0.461805 -0.029570 -0.035058 -0.449216 -0.610946 0.293043 0.303666 0.262471 0.259664 0.276911 0.265671 0.260372 0.00000 7.80168535e-01 3.79437322e-01 -3.76949675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9830 0.9644 -0.9581 2.4042 -144.7683 -129.0840 -119.4386 -5.1055 -3.1552 1.3660 -13.6713 2.0130 11.6584 -5.1055 -3.1552 1.3660 78.9935 16.8499 -14.0905 -13.9847 43.4879 -3.3811 -5.6157 0.8000 3.1370 -0.8313 -5171.4131 -2070.2266 -1204.9269 -289.9049 -254.3502 -198.2853 6.5527 -213.9406 0.4560 -1165.1277 -982.5279 -544.5224 -14.5929 -64.3942 -68.8639 0 -2639.2103536 4.154E-9 3.078E-4 -10.1643069,1.4965937,8.6677132,-3.7958049,-2.3458164,1.0155964 C01 [X(C9H7Cl4N1S1)] 0.7801685 0.3794373 -0.3769497 @ 0.000017280 -0.000071135 0.000032398 -0.000029813 0.000065748 0.000000830 0.000048222 -0.000156009 -0.000142368 -0.000044454 0.000090033 -0.000155158 -0.000026761 0.000387606 -0.000019647 0.000703328 0.000766651 0.000234455 -0.000104491 0.000072273 -0.000027060 -0.000003492 0.000156619 0.000024640 0.000047460 -0.000075627 0.000007504 0.000010007 0.000039506 -0.000011908 0.000062341 -0.000093604 0.000053423 0.000016387 0.000247600 0.000073525 0.000009800 -0.000224780 0.000222280 0.000564686 0.000373771 -0.000120993 -0.001223196 -0.001616955 -0.000205676 -0.000042457 -0.000046966 -0.000006280 0.000017966 0.000032941 -0.000010648 0.000001124 0.000019606 -0.000020070 -0.000036848 -0.000006191 0.000016136 0.000019169 -0.000010995 -0.000009488 -0.000001435 0.000038905 0.000034727 -0.000004823 0.000011003 0.000029378 295.9799999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.2,6.3,7.3,14.2,15.1/rA:22ClClClClS1N2CCCCCC3C3CC2HHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s6s8;s5s6;s8;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227069 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H7Cl4NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.9799999999999 0 1 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.2,6.3,7.3,14.2,15.1/rA:22ClClClClS1N2CCCCCC3C3CC2HHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s6s8;s5s6;s8;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27637.inp" -scrdir="/scratch/" chk=000227069-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 000227069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001643 0.000320 0.205450 0.035215 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.544365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.6851754738 204 448 204 76 76 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 22 22 22 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 0 295.9799999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.2,6.3,7.3,14.2,15.1/rA:22ClClClClS1N2CCCCCC3C3CC2HHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s6s8;s5s6;s8;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717276 0.000000 3.441811 5.669131 0.000000 5.670690 3.437728 3.553629 0.000000 7.338166 7.899842 7.771221 8.072391 0.000000 4.686441 6.000532 4.998589 5.777578 2.838175 0.000000 1.856834 4.026680 2.938461 4.065787 6.579004 3.870719 0.000000 2.875274 4.154548 3.814215 4.469884 5.041209 2.459512 1.579527 0.000000 4.031078 1.853298 4.074624 2.932406 6.825438 4.523010 2.237189 2.451456 0.000000 2.895708 2.891320 4.063878 4.063244 7.318905 4.865778 1.556016 2.420723 1.556426 0.000000 4.160094 2.875194 4.466500 3.764791 5.270187 3.143603 2.451240 1.577393 1.570739 2.429349 0.000000 2.873243 4.001957 1.780933 2.827092 7.129265 4.366317 1.532607 2.530832 2.324839 2.375867 2.905683 0.000000 4.006348 2.869262 2.831466 1.776298 7.266045 4.729809 2.322187 2.921082 1.533842 2.376342 2.504707 1.362399 0.000000 3.469525 5.363858 3.643507 4.842407 4.263839 1.425672 2.615026 1.546942 3.657715 3.836725 2.635786 3.028924 3.624495 0.000000 5.789209 6.730749 6.167462 6.703681 1.634216 1.203990 5.003323 3.508514 5.441957 5.866739 3.941805 5.530540 5.774327 2.629660 0.000000 2.935304 4.658591 4.724629 5.502087 4.914633 2.675120 2.183283 1.104798 3.142647 2.755918 2.214852 3.472819 3.893555 2.166853 3.522736 0.000000 3.164274 3.161926 4.166386 4.176770 8.397938 5.877689 2.228444 3.433984 2.231792 1.099079 3.439663 2.661796 2.664957 4.746795 6.919190 3.780459 0.000000 3.205206 3.201916 5.035915 5.032807 7.189986 4.983194 2.232630 2.639937 2.231594 1.102076 2.661403 3.383064 3.382914 4.171267 5.855986 2.530127 1.816635 0.000000 4.937702 3.259235 4.572302 3.486132 4.896880 2.969294 3.216370 2.249394 2.226208 3.394774 1.102297 3.252816 2.698313 2.692246 3.649089 3.016078 4.319010 3.747857 0.000000 4.749360 2.942355 5.528108 4.661770 5.176762 3.528075 3.212092 2.231399 2.206185 2.853917 1.101968 3.918414 3.467261 3.359813 4.075199 2.363550 3.876709 2.662890 1.787453 0.000000 3.016378 6.189292 3.551362 5.527648 4.752618 2.077463 2.805556 2.178751 4.392606 4.235803 3.569591 3.314720 4.233782 1.108453 3.175889 2.527608 5.032062 4.556353 3.764329 4.262115 0.000000 3.952592 5.293306 3.056760 4.103963 4.743494 2.073176 2.892801 2.189701 3.635683 4.102320 2.843317 2.705749 3.202071 1.107742 3.171007 3.088864 4.898591 4.668415 2.581879 3.767497 1.784441 0.000000 C9H7Cl4NS 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 0 295.9799999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.2,6.3,7.3,14.2,15.1/rA:22ClClClClS1N2CCCCCC3C3CC2HHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s6s8;s5s6;s8;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3838246 0.2155760 0.1846614 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= 7750 NPrTT= 36377 LenC2= 6571 LenP2D= 20339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.28D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 187 190 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2639.05389135439 -2639.04929255667 0.004598797714 -2639.05639343470 -0.007100878030 -2639.07626521691 -0.019871782207 -2639.19979755921 -0.123532342304 -2639.20791136665 -0.008113807435 -2639.20999477252 -0.002083405874 -2639.21008461085 -0.000089838326 -2639.21010163326 -0.000017022410 -2639.21010403313 -0.000002399873 -2639.21041802687 -0.000313993741 -2639.21041817924 -0.000000152370 -2639.21041789506 0.000000284181 -2639.21041832909 -0.000000434029 -2639.21041833858 -0.000000009487 -2639.21041833940 -0.000000000823 -2639.21041833945 -0.000000000049 -2639.21041833951 -0.000000000056 -2639.21041833944 0.000000000072 -2639.21041834 19 2.631091557308e+03 -9.360857059764e+03 2.534869908643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 20910 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938854. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.41D-14 1.45D-09 XBig12= 3.01D+02 1.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.41D-14 1.45D-09 XBig12= 2.86D+02 4.02D+00. 66 vectors produced by pass 2 Test12= 1.41D-14 1.45D-09 XBig12= 1.47D+00 2.04D-01. 66 vectors produced by pass 3 Test12= 1.41D-14 1.45D-09 XBig12= 3.12D-03 1.01D-02. 62 vectors produced by pass 4 Test12= 1.41D-14 1.45D-09 XBig12= 1.37D-06 1.22D-04. 11 vectors produced by pass 5 Test12= 1.41D-14 1.45D-09 XBig12= 2.01D-10 3.57D-06. 3 vectors produced by pass 6 Test12= 1.41D-14 1.45D-09 XBig12= 5.56D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.980 7.732 161.054 5.242 -0.451 117.013 318.862 35.196 319.853 16.764 -4.129 194.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.100S Mon Jan 8 10:01:34 2018 -100.74591 -100.74403 -100.72320 -100.71791 -88.07980 -14.05297 -10.02337 -10.01974 -10.00683 -10.00499 -10.00446 -9.98987 -9.96488 -9.95332 -9.94630 -9.22462 -9.22275 -9.20207 -9.19682 -7.68138 -7.05079 -7.04896 -7.03672 -7.03572 -7.03483 -7.03380 -7.02796 -7.02278 -7.01398 -7.01390 -7.00870 -7.00858 -5.70554 -5.69463 -5.69452 -0.90479 -0.89636 -0.82690 -0.82290 -0.79503 -0.77297 -0.76084 -0.71565 -0.69401 -0.67380 -0.65534 -0.57392 -0.55616 -0.51953 -0.49340 -0.48944 -0.48764 -0.46100 -0.43130 -0.42153 -0.41209 -0.40180 -0.39094 -0.38557 -0.37795 -0.37170 -0.36670 -0.35819 -0.34928 -0.33743 -0.33218 -0.32274 -0.30175 -0.29959 -0.29258 -0.28616 -0.28105 -0.27402 -0.24413 -0.22079 -0.21996 -0.08826 -0.07883 -0.03294 -0.03196 -0.02552 -0.02047 -0.01610 0.02628 0.05028 0.06074 0.07697 0.08186 0.08594 0.10071 0.11560 0.11622 0.12803 0.13911 0.15757 0.16907 0.18084 0.18804 0.19619 0.20480 0.21892 0.22973 0.25048 0.25775 0.27315 0.27740 0.28927 0.30024 0.32422 0.34034 0.34718 0.35221 0.35893 0.37219 0.37683 0.37859 0.38506 0.41377 0.42161 0.42825 0.42962 0.44004 0.47145 0.48571 0.50327 0.51371 0.52083 0.55020 0.56437 0.57929 0.58741 0.59808 0.62648 0.63695 0.65700 0.66055 0.67470 0.69381 0.70435 0.71319 0.71919 0.72986 0.74052 0.76173 0.77514 0.80234 0.82337 0.83366 0.84701 0.87781 0.91223 0.93186 0.94910 0.97007 0.98733 0.99947 1.01784 1.02789 1.10067 1.13091 1.16763 1.17947 1.18583 1.21886 1.27143 1.29190 1.31046 1.40769 1.49117 5.10730 5.10763 5.18128 5.81196 5.84463 5.84819 5.85542 5.86488 5.88159 5.88455 5.88715 5.90157 5.90653 5.91775 5.92986 7.34446 8.68471 8.82007 8.91195 8.93786 22.34224 22.37800 22.47824 22.52274 22.55247 22.59312 22.61325 22.62642 22.66901 31.46342 191.57282 217.57026 217.73299 217.83398 217.87350 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 Cl Cl Cl Cl S N C C C C C C C C C H H H H H H H 0.008769 0.005936 0.055226 0.058393 0.122312 0.302100 -0.219609 -0.020708 -0.165954 -0.481532 -0.461963 -0.029677 -0.034976 -0.449263 -0.610860 0.292995 0.303661 0.262449 0.259715 0.276935 0.265682 0.260369 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 Cl Cl S N C C C C C C C C C 0.008769 0.005936 0.055226 0.058393 0.122312 0.302100 -0.219609 0.272286 -0.165954 0.084579 0.074687 -0.029677 -0.034976 0.076788 -0.610860 0.00000 7.61687923e-01 3.09690724e-01 -4.67901801e-01 1.79980322e+02 7.73155083e+00 1.61054243e+02 5.24207505e+00 -4.51074561e-01 1.17012702e+02 -7.4930 -0.0009 0.0011 0.0024 1.7044 7.7601 10.1314 14.7916 65.5819 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 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 -2.7030 13.3087 65.5763 84.9876 94.1865 138.4906 147.3161 151.7590 156.0561 172.4242 187.7180 260.9925 310.0677 343.2740 351.9471 389.7368 393.2585 395.3212 415.4356 458.5421 527.2427 531.0808 561.7887 600.9308 666.3507 732.0380 808.7991 834.3456 852.5545 902.5659 921.5715 959.4765 1005.8247 1042.2922 1067.7656 1082.4675 1087.2872 1096.6027 1122.3915 1139.9068 1171.3851 1220.5712 1233.0489 1259.9875 1265.4129 1283.5223 1324.8486 1360.0285 1463.4051 1470.1945 1481.4491 1592.0236 2218.9500 2971.7502 3020.1434 3036.5928 3043.4727 3053.2253 3106.8420 3142.6964 15.0239 14.5395 13.9651 14.7069 11.5295 8.5979 10.8134 10.9259 4.9054 6.4386 6.8444 7.6973 9.7384 16.2399 5.1730 3.7316 11.9710 10.7541 4.8178 2.7093 5.5237 5.0522 3.4084 10.6227 7.0924 5.7859 4.9145 3.2775 3.2952 1.9936 3.2573 2.6605 2.3561 2.8019 3.5745 2.4106 3.6492 2.6532 4.9801 3.5503 1.7723 1.6855 1.2913 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