Gaussian 09 GINC-KIMIK2026 CBGUSER 000249394 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 325.1266999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,14,12,10,4,11,9,17,18,7,5,15,13,8,6,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:36ClClN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s3;s17;s2s18;s18;s19;s20;s21s22;s4;s4;s9;s10;s11;s12;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14219.inp" -scrdir="/scratch/" chk=000249394.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249394 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 35 35 14 12 12 12 12 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 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 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 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 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 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 15 19 13 17 5 7 24 25 6 9 8 10 8 11 12 13 26 14 27 15 28 16 29 14 30 16 31 18 32 19 20 21 22 33 23 34 23 35 36 1.7289 1.7268 1.4289 1.2944 1.5117 1.5104 1.1078 1.1074 1.4317 1.3808 1.467 1.3871 1.4327 1.3837 1.3876 1.4171 1.0882 1.4037 1.0883 1.4059 1.0878 1.4067 1.0881 1.4042 1.0878 1.3922 1.0896 1.4808 1.1047 1.4043 1.406 1.3958 1.3971 1.0941 1.3984 1.0902 1.3988 1.0898 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 5 5 5 7 7 24 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 1 1 11 12 12 15 3 3 18 17 17 19 2 2 18 18 18 22 19 19 23 20 20 23 21 21 22 3 4 4 4 4 4 4 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 23 23 23 17 7 24 25 24 25 25 6 9 9 8 10 10 8 11 11 7 12 12 13 26 26 14 27 27 15 28 28 16 29 29 9 14 14 13 30 30 11 16 16 15 31 31 18 32 32 19 20 20 18 21 21 22 33 33 23 34 34 23 35 35 22 36 36 122.3588 102.9943 111.7852 111.8894 111.8823 111.9435 106.4779 110.209 128.6561 121.1348 108.3157 120.4974 131.1867 110.2577 128.8231 120.9192 108.2232 131.0792 120.6976 117.8332 122.096 120.0689 118.8893 120.9649 120.1457 117.0289 122.0632 120.9079 118.7994 121.0734 120.1272 116.7892 121.7136 121.3185 120.3242 119.5075 120.1594 118.101 118.7586 123.1404 119.4144 120.0418 120.5438 118.8944 125.719 115.3864 120.942 121.0154 118.0413 119.9009 118.0856 122.011 120.5409 119.1629 120.2944 118.9622 120.4282 120.6094 120.3095 119.7341 119.956 120.1318 119.7459 120.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 17 17 13 13 7 7 24 24 25 25 5 5 24 24 25 25 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 3 3 9 9 1 1 11 11 3 3 32 32 17 17 20 20 17 17 19 19 2 2 18 18 18 18 33 33 19 19 34 34 20 20 35 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 14 18 32 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 26 13 26 7 12 7 12 14 27 14 27 6 12 6 12 15 28 15 28 16 29 16 29 3 14 3 14 13 30 13 30 1 16 1 16 15 31 15 31 10 30 10 30 12 31 12 31 19 20 19 20 2 21 2 21 22 33 22 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 36 -127.5399 57.2597 -178.562 1.5841 -0.0503 -179.92 120.2242 -59.6455 -120.4499 59.6804 0.0519 -179.968 -120.1559 59.8242 120.4144 -59.6055 0.0314 -179.8345 179.9125 0.0466 -179.8532 0.6399 0.2897 -179.2172 0.0026 -179.9985 179.8491 -0.152 -0.4751 179.6674 179.694 -0.1635 -0.0356 179.9653 179.9825 -0.0166 -179.9782 0.0087 0.0001 179.987 -179.9782 0.0381 0.0206 -179.9631 -175.421 -0.2003 4.0963 179.317 0.563 179.4831 -179.5783 -0.6583 -179.9862 0.0123 0.0267 -179.9747 -0.0085 -179.9969 179.9753 -0.0131 174.7561 -4.1569 -0.2282 -179.1412 179.9903 -0.0214 -0.0083 179.98 -150.4221 30.0001 29.4466 -150.1312 1.5397 -179.0519 -178.8703 0.5381 178.9488 -1.5405 -0.6409 178.8698 179.3479 -0.504 -0.0708 -179.9226 0.2866 -179.9301 -179.2186 0.5647 -0.3029 179.8778 179.5487 -0.2707 0.1968 -179.9846 -179.586 0.2326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 11394 LenP2D= 35662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.00D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00598 0.00895 0.01281 0.01331 0.01507 0.01576 0.01703 0.01708 0.01807 0.01972 0.02018 0.02025 0.02031 0.02062 0.02069 0.02089 0.02100 0.02105 0.02107 0.02108 0.02115 0.02118 0.02129 0.02139 0.02152 0.02165 0.02176 0.02185 0.02197 0.03016 0.04555 0.04889 0.07105 0.08505 0.09298 0.14384 0.15843 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16032 0.18026 0.22001 0.22233 0.22440 0.22471 0.22585 0.23263 0.23826 0.24063 0.24243 0.24599 0.24723 0.24982 0.24997 0.25003 0.25567 0.26777 0.27221 0.30246 0.30516 0.32629 0.32839 0.32881 0.33238 0.34345 0.34634 0.34795 0.34810 0.34846 0.34875 0.35012 0.35024 0.35048 0.35074 0.35140 0.35339 0.36125 0.38677 0.40948 0.41099 0.41600 0.41772 0.42391 0.43191 0.43813 0.44234 0.45294 0.45803 0.45882 0.46234 0.46481 0.46897 0.47031 0.48074 0.51013 0.69349 RFO step: Lambda=-5.24416356D-07. 1 2 3 0.00204679 0.00000237 0.00000000 0.00000080 0.00000027 0.00000027 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 R35 R36 R37 R38 R39 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.45356 3.46847 2.67975 2.47939 2.88130 2.88002 2.09283 2.09284 2.70345 2.64464 2.78118 2.67170 2.70257 2.65544 2.67058 2.69454 2.06865 2.66140 2.07059 2.66821 2.06723 2.67183 2.06960 2.70264 2.07085 2.66696 2.06660 2.78399 2.09013 2.68397 2.69689 2.65889 2.65579 2.06876 2.67009 2.06648 2.67821 2.06915 2.06945 2.12475 1.79476 1.95331 1.95313 1.95256 1.95191 1.86053 1.91889 2.25712 2.10709 1.89619 2.09681 2.29000 1.92102 2.25183 2.11034 1.89392 2.28892 2.10034 2.08499 2.13436 2.06381 2.08128 2.10901 2.09284 2.05070 2.12785 2.10464 2.08159 2.11491 2.08669 2.03875 2.15655 2.08671 2.10879 2.08901 2.08472 2.07015 2.06897 2.14406 2.07934 2.10958 2.09426 2.11016 2.14257 2.03014 2.14149 2.10051 2.04119 2.10164 2.04134 2.14021 2.11890 2.03700 2.12728 2.07676 2.09604 2.11038 2.09453 2.09451 2.09414 2.09478 2.08494 2.10347 -2.63190 0.56212 -3.07908 0.09093 0.00248 -3.12497 2.10093 -1.02653 -2.09511 1.06062 -0.00100 3.14041 -2.09996 1.04144 2.09744 -1.04434 -0.00306 -3.12642 3.12580 0.00245 -3.12934 0.00339 0.02772 -3.12274 0.00238 -3.13984 3.12301 -0.01921 -0.01903 3.11156 -3.13765 -0.00707 -0.00077 3.14137 3.14099 -0.00006 -3.14134 -0.00001 0.00005 3.14138 -3.14065 0.00068 0.00025 3.14158 -3.13235 -0.04098 0.01775 3.10912 0.00537 3.10735 -3.12532 -0.02334 3.14102 -0.00024 -0.00032 -3.14157 -0.00042 3.14146 3.14142 0.00012 3.11248 0.01040 0.02469 -3.07740 -3.14083 0.00048 0.00043 -3.14145 -3.12976 0.01178 -0.01483 3.12671 -0.00139 3.14101 3.14025 -0.00053 -3.14029 0.00099 0.00126 -3.14065 -3.14110 0.00042 -0.00029 3.14122 -0.00116 3.14064 3.14076 -0.00061 0.00042 -3.14148 -3.14109 0.00019 0.00029 -3.14099 -3.14151 0.00039 -0.00008 -0.00007 0.00013 0.00019 0.00004 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00008 -0.00001 0.00002 0.00005 0.00001 0.00002 0.00005 -0.00005 0.00001 0.00003 0.00002 0.00009 0.00003 0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00006 -0.00001 -0.00002 0.00003 0.00004 0.00000 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00005 -0.00003 0.00003 0.00000 0.00008 -0.00001 -0.00007 0.00002 0.00003 -0.00005 0.00011 -0.00009 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00008 -0.00011 0.00005 -0.00003 -0.00001 0.00014 -0.00012 -0.00001 -0.00004 -0.00002 0.00006 0.00002 0.00006 -0.00008 0.00001 -0.00003 0.00002 0.00005 -0.00005 -0.00001 -0.00005 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00001 0.00007 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00004 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00004 0.00002 0.00005 0.00003 0.00002 -0.00006 0.00001 0.00006 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00019 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00006 0.00000 0.00006 -0.00004 0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00026 -0.00032 0.00005 0.00000 0.00009 -0.00009 0.00002 0.00004 -0.00007 0.00003 -0.00002 -0.00001 0.00003 -0.00016 0.00014 0.00004 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-0.00003 -0.00005 0.00063 0.00083 -0.00093 -0.00074 -0.00024 -0.00022 -0.00013 -0.00012 0.00148 0.00178 0.00154 0.00185 0.00055 -0.00006 0.00026 -0.00035 0.00006 -0.00037 0.00035 -0.00008 -0.00044 -0.00017 0.00015 0.00042 -0.00014 0.00009 0.00031 0.00053 0.00008 -0.00007 -0.00020 -0.00035 -0.00008 0.00007 -0.00031 -0.00016 3.45302 3.46795 2.68014 2.47960 2.88141 2.88008 2.09284 2.09281 2.70359 2.64460 2.78112 2.67161 2.70249 2.65533 2.67070 2.69452 2.06870 2.66154 2.07062 2.66830 2.06738 2.67172 2.06962 2.70263 2.07091 2.66714 2.06670 2.78411 2.09021 2.68398 2.69675 2.65898 2.65593 2.06874 2.67004 2.06657 2.67827 2.06916 2.06947 2.12451 1.79476 1.95342 1.95307 1.95252 1.95196 1.86048 1.91885 2.25718 2.10707 1.89615 2.09690 2.28996 1.92099 2.25184 2.11036 1.89403 2.28901 2.10015 2.08500 2.13461 2.06354 2.08114 2.10920 2.09279 2.05107 2.12785 2.10427 2.08167 2.11510 2.08641 2.03926 2.15611 2.08671 2.10888 2.08893 2.08470 2.07030 2.06937 2.14352 2.07960 2.10938 2.09421 2.11076 2.14193 2.03017 2.14135 2.10034 2.04149 2.10180 2.04162 2.13976 2.11895 2.03689 2.12735 2.07704 2.09577 2.11037 2.09430 2.09463 2.09426 2.09482 2.08484 2.10352 -2.63216 0.56036 -3.07748 0.09244 0.00242 -3.12478 2.10088 -1.02632 -2.09520 1.06079 -0.00117 3.14048 -2.10025 1.04141 2.09721 -1.04432 -0.00279 -3.12642 3.12584 0.00221 -3.12984 0.00325 0.02750 -3.12259 0.00200 -3.13986 3.12295 -0.01891 -0.01893 3.11172 -3.13790 -0.00725 -0.00043 3.14140 3.14111 -0.00025 3.14159 0.00000 0.00007 -3.14153 -3.14085 0.00048 0.00045 -3.14141 -3.13299 -0.04019 0.01676 3.10956 0.00585 3.10764 -3.12491 -0.02311 3.14127 -0.00009 -0.00033 3.14150 -0.00047 3.14140 3.14139 0.00007 3.11312 0.01122 0.02376 -3.07814 -3.14106 0.00026 0.00030 -3.14157 -3.12829 0.01356 -0.01329 3.12856 -0.00084 3.14096 3.14050 -0.00089 -3.14023 0.00062 0.00161 -3.14073 -3.14154 0.00024 -0.00014 -3.14154 -0.00130 3.14073 3.14107 -0.00008 0.00049 -3.14156 -3.14129 -0.00015 0.00021 -3.14092 3.14136 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000036 0.007712 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.866022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 15 19 13 17 5 7 24 25 6 9 8 10 8 11 12 13 26 14 27 15 28 16 29 14 30 16 31 18 32 19 20 21 22 33 23 34 23 35 36 1.8275 1.8354 1.4181 1.312 1.5247 1.524 1.1075 1.1075 1.4306 1.3995 1.4717 1.4138 1.4301 1.4052 1.4132 1.4259 1.0947 1.4083 1.0957 1.412 1.0939 1.4139 1.0952 1.4302 1.0958 1.4113 1.0936 1.4732 1.106 1.4203 1.4271 1.407 1.4054 1.0947 1.413 1.0935 1.4172 1.0949 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 5 5 5 7 7 24 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 1 1 11 12 12 15 3 3 18 17 17 19 2 2 18 18 18 22 19 19 23 20 20 23 21 21 22 3 4 4 4 4 4 4 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 23 23 23 17 7 24 25 24 25 25 6 9 9 8 10 10 8 11 11 7 12 12 13 26 26 14 27 27 15 28 28 16 29 29 9 14 14 13 30 30 11 16 16 15 31 31 18 32 32 19 20 20 18 21 21 22 33 33 23 34 34 23 35 35 22 36 36 121.7393 102.832 111.9164 111.9061 111.8732 111.8364 106.6007 109.944 129.3236 120.7275 108.6439 120.1382 131.2076 110.0661 129.0205 120.9134 108.5137 131.1456 120.3406 119.461 122.2896 118.2475 119.2485 120.8375 119.911 117.4962 121.9168 120.587 119.2665 121.1752 119.5583 116.8119 123.5609 119.5598 120.8249 119.6912 119.4454 118.6109 118.5435 122.8456 119.1376 120.8702 119.9922 120.903 122.76 116.3183 122.6981 120.3504 116.9515 120.4149 116.96 122.6251 121.4043 116.7114 121.8843 118.9897 120.0944 120.9159 120.0076 120.0068 119.9856 120.0218 119.4581 120.5201 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 17 17 13 13 7 7 24 24 25 25 5 5 24 24 25 25 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 3 3 9 9 1 1 11 11 3 3 32 32 17 17 20 20 17 17 19 19 2 2 18 18 18 18 33 33 19 19 34 34 20 20 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 14 18 32 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 26 13 26 7 12 7 12 14 27 14 27 6 12 6 12 15 28 15 28 16 29 16 29 3 14 3 14 13 30 13 30 1 16 1 16 15 31 15 31 10 30 10 30 12 31 12 31 19 20 19 20 2 21 2 21 22 33 22 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 -150.7968 32.2073 -176.4182 5.21 0.1421 -179.0478 120.3742 -58.8156 -120.0412 60.7689 -0.0571 179.9323 -120.319 59.6704 120.1743 -59.8364 -0.1755 -179.1307 179.0954 0.1402 -179.298 0.194 1.588 -178.9201 0.1366 -179.8994 178.9356 -1.1005 -1.0902 178.2792 -179.7743 -0.4049 -0.0444 179.9871 179.9652 -0.0033 180.0143 -0.0007 0.0027 -180.0124 -179.9463 0.0391 0.0141 -180.0006 -179.4703 -2.348 1.0173 178.1395 0.3074 178.0383 -179.0679 -1.337 179.9671 -0.0135 -0.0181 180.0013 -0.0241 179.9924 179.9903 0.0068 178.3321 0.5957 1.4145 -176.3219 -179.9561 0.0275 0.0245 -179.9919 -179.3222 0.675 -0.8497 179.1475 -0.0798 179.9668 179.9229 -0.0305 -179.9252 0.0566 0.0722 -179.946 -179.9715 0.0238 -0.0166 -180.0213 -0.0666 179.9457 179.9525 -0.0352 0.024 -179.9937 -179.9713 0.0111 0.0168 -179.9654 180.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 325.1266999999998 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5.595349 5.932628 2.170018 3.448994 6.743285 6.910971 3.830929 4.810943 6.151401 4.799634 7.219661 6.090315 7.189318 3.072778 3.095257 0.000000 7.256354 6.829284 4.677941 4.607784 3.463961 2.188055 4.281673 2.949741 3.951055 1.095708 5.414054 3.171416 3.459194 2.173249 5.495582 4.577279 5.059996 6.482456 7.253909 7.368384 8.631979 8.724491 9.289250 5.313252 5.326294 5.044948 0.000000 2.919921 11.816199 7.999654 2.954150 4.331436 4.544601 2.190126 3.469189 5.587199 5.932640 1.093930 3.959681 6.771572 6.903000 2.182248 3.464226 9.095042 10.388791 11.605211 10.609781 12.843090 11.937915 12.992720 3.072450 3.073705 5.867468 6.412020 0.000000 4.966190 9.395161 6.920078 4.611516 4.286739 2.953474 3.466747 2.190656 5.410898 3.176975 3.961099 1.095186 5.537514 4.577540 3.428159 2.173980 7.514951 8.972224 9.824773 9.746002 11.210767 11.136962 11.809772 5.323683 5.322269 6.413822 2.663050 5.054759 0.000000 9.378894 4.552293 2.762225 5.422806 3.915546 3.428549 5.771642 4.781318 3.457262 2.170998 7.119472 5.464536 2.187965 1.095846 7.557830 6.871401 2.762495 4.088024 4.806197 5.078421 6.163075 6.373624 6.838159 5.974276 5.991453 4.345702 2.497628 7.950496 5.132939 0.000000 2.906728 11.804899 9.028626 5.427985 5.783073 4.794039 3.920113 3.438345 7.124775 5.482980 3.459816 2.186705 7.611414 6.883901 2.175025 1.093596 9.769437 11.229814 12.166472 11.888580 13.546808 13.291551 14.066587 5.985729 5.985001 7.961656 5.148654 4.351743 2.515292 7.565078 0.000000 11.005267 2.646227 2.124923 6.425854 4.961717 5.005348 7.150744 6.437013 3.983310 4.072636 8.537934 7.323597 2.672540 2.760710 9.191116 8.685418 1.106047 2.199680 2.738504 3.485524 4.142840 4.667300 4.930887 6.964251 6.673525 4.437256 4.605678 9.215221 7.124642 2.314804 9.461495 0.000000 12.196088 4.986132 2.493240 6.876993 5.771695 6.563366 8.116693 7.949374 4.387721 6.210775 9.450497 9.173792 3.822924 4.935557 10.474324 10.378897 2.679726 2.153997 3.406467 1.094743 3.921310 2.190640 3.449798 6.867616 7.065159 3.982088 7.087271 9.800856 9.312375 4.998978 11.336820 3.773033 0.000000 15.767359 2.871569 5.863698 10.844106 9.476516 9.754698 11.801209 11.212023 8.232501 8.839061 13.196006 12.135327 7.094649 7.468923 13.958704 13.501182 4.710609 3.463217 2.172222 3.920514 1.093534 3.448420 2.186309 11.181506 10.960272 8.220698 9.295952 13.758228 11.898854 6.844221 14.276462 4.825864 5.014615 0.000000 14.702904 5.733512 4.925465 9.343578 8.292727 9.085386 10.627307 10.479668 6.903179 8.654195 11.943848 11.692522 6.310463 7.320566 12.995686 12.908575 4.686308 3.458961 3.898910 2.170982 3.442835 1.094948 2.181430 9.268732 9.458144 6.407801 9.463240 12.240266 11.791076 7.192331 13.860117 5.623805 2.531292 4.354874 0.000000 16.314080 4.944863 6.193112 11.068837 9.851361 10.420058 12.234170 11.877778 8.482557 9.727993 13.605931 12.970733 7.595103 8.322785 14.542352 14.279194 5.426044 3.952920 3.421392 3.439408 2.172005 2.187285 1.095105 11.177742 11.163849 8.184737 10.371947 14.018786 12.899600 7.911783 15.156256 6.007749 4.363410 2.513394 2.520626 0.000000 0.8510294 0.0612854 0.0578950 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= 246 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 11304 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.19D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1743.15496423634 -1743.23666044130 -0.081696204967 -1743.43096918588 -0.194308744577 -1742.89873103499 0.532238150893 -1743.44380314782 -0.545072112830 -1743.50451053284 -0.060707385023 -1743.50470542198 -0.000194889143 -1743.50473106294 -0.000025640959 -1743.50473866304 -0.000007600096 -1743.50494408669 -0.000205423652 -1743.50494345354 0.000000633147 -1743.50494420791 -0.000000754369 -1743.50494445773 -0.000000249815 -1743.50494451153 -0.000000053806 -1743.50494451435 -0.000000002814 -1743.50494451445 -0.000000000106 -1743.50494451447 -0.000000000020 -1743.50494451445 0.000000000022 -1743.50494451 18 1.737773904021e+03 -7.741996438915e+03 2.439369877314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17285252e+00 2.57222719e-01 5.51121749e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 7 6 6 6 6 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 1 1 1 0.044554041 -0.009832355 0.005938903 0.012883249 -0.026645339 -0.037455954 0.014824474 -0.001642171 0.004048355 -0.000563457 -0.004577788 0.004250029 0.009122050 0.000091804 -0.002982291 0.010568705 -0.010537391 0.008713989 -0.009146761 0.004224350 -0.003252519 -0.012537675 -0.009634146 0.010154430 -0.004604051 0.001983967 0.001538296 -0.004452273 0.007790992 -0.007531501 0.002701252 -0.001040435 0.000920989 0.006449198 0.006894116 -0.006741030 -0.019062254 -0.004013894 0.008733696 0.001501976 0.005759447 -0.007552021 -0.020569299 0.000206752 0.001232192 -0.002669971 0.009681240 -0.008747628 -0.014204438 0.002003494 -0.000869894 0.010369854 0.001493689 -0.004298497 -0.011121658 0.016314315 0.019122889 0.003828109 0.005748779 0.009044076 -0.007134974 -0.003343669 -0.002299196 -0.000260329 0.006711678 0.009875883 -0.010993373 -0.001011754 0.001755909 0.000065104 -0.000301549 0.000077346 0.000048355 -0.000252233 0.000173015 -0.003040848 -0.001596739 0.002561825 0.001274388 0.003604387 -0.003240303 0.001912784 -0.002949594 0.002559768 -0.000308514 0.003648352 -0.003302832 -0.004767097 0.002809683 -0.001254172 0.003158225 0.000644402 -0.000833643 0.005948389 -0.001636060 -0.000137668 0.002037126 -0.000591829 -0.001622096 -0.001078494 -0.001828383 -0.001742024 -0.001255261 0.002084591 0.002653959 -0.003476551 -0.000260708 0.000507718 0.044554041 0.009002042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1743.52274791310 -1743.52302083831 -0.000272925211 -1743.52302144781 -0.000000609499 -1743.52307183628 -0.000050388474 -1743.52307045012 0.000001386162 -1743.52307228379 -0.000001833668 -1743.52307238515 -0.000000101362 -1743.52307250786 -0.000000122708 -1743.52307251082 -0.000000002960 -1743.52307251092 -0.000000000100 -1743.52307251095 -0.000000000026 -1743.52307251 11 1.736717636494e+03 -7.688963122338e+03 2.413414457656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V -100.712736 -100.702832 -14.010812 -9.979995 -9.970090 -9.954660 -9.947432 -9.939872 -9.930144 -9.929616 -9.929000 -9.924165 -9.923581 -9.923453 -9.923228 -9.923059 -9.922412 -9.922113 -9.921497 -9.920599 -9.917601 -9.916021 -9.911696 -9.191731 -9.181855 -7.017340 -7.007554 -7.003828 -7.003530 -6.993933 -6.993574 -0.867280 -0.824316 -0.818926 -0.797993 -0.769179 -0.762295 -0.731274 -0.714692 -0.696086 -0.688242 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0.364088 0.369717 0.372396 0.375959 0.378744 0.380000 0.383818 0.387414 0.391380 0.394431 0.395782 0.399083 0.403070 0.413485 0.418752 0.420078 0.423477 0.435892 0.438453 0.446311 0.452910 0.456354 0.460056 0.485413 0.494674 0.502285 0.507401 0.510707 0.514910 0.519359 0.524271 0.543087 0.554292 0.571961 0.572388 0.583094 0.594856 0.599099 0.608919 0.612082 0.636481 0.646268 0.650454 0.653603 0.667393 0.674426 0.679031 0.692615 0.694958 0.705405 0.719128 0.736071 0.752327 0.761971 0.780072 0.788360 0.803158 0.810468 0.850938 0.863537 0.899872 0.913856 0.926855 0.937301 0.938449 0.950707 0.969734 0.971808 0.980230 0.996232 0.997061 1.004167 1.034181 1.036611 1.053745 1.087556 1.092332 1.121945 1.129166 1.147780 1.158239 1.169553 1.182642 1.192791 1.209810 1.232338 1.277277 1.283405 1.310856 1.365188 1.392065 1.438218 1.452271 1.454462 1.518493 5.870401 5.875724 5.904238 5.908219 5.910525 5.925126 8.814296 8.830128 22.249461 22.299423 22.430289 22.503362 22.510646 22.553995 22.565897 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97461 1.01031 1.08757 0.92824 1.78287 1.80223 1.80246 0.22887 0.22780 0.22749 0.66996 0.91187 0.91790 0.58906 0.97234 0.96323 0.74383 1.22402 0.97472 1.01007 1.08814 0.93106 1.80239 1.80235 1.78274 0.22725 0.22785 0.22894 0.91933 0.91265 0.66767 0.94886 0.97739 0.59245 1.15968 0.83036 0.87811 0.75721 0.94183 0.83666 1.15764 -0.03180 0.28525 0.26059 1.17420 0.81414 0.72033 0.69395 0.85562 0.92846 0.91863 0.18643 0.22162 0.17879 1.17438 0.81375 0.75327 0.42722 0.92516 0.79759 0.86320 -0.09333 0.11376 -0.07646 1.17434 0.81373 0.75306 0.46750 0.90828 0.81756 0.88565 -0.06256 0.11877 -0.06584 1.17439 0.81375 0.75460 0.42972 0.91635 0.79876 0.86518 -0.09617 0.11426 -0.05834 1.17434 0.81374 0.75322 0.45838 0.91268 0.81664 0.88304 -0.06530 0.12228 -0.06199 1.17434 0.81393 0.74654 0.60367 0.92315 0.81151 0.89270 0.12215 0.24357 0.24236 1.17435 0.81400 0.74791 0.56178 0.91722 0.81270 0.89010 0.08397 0.21222 0.17696 1.17433 0.81399 0.74602 0.57092 0.91329 0.82493 0.89648 0.04209 0.22146 0.19919 1.17436 0.81403 0.75013 0.55033 0.91005 0.81175 0.89568 0.06096 0.22584 0.18957 1.17439 0.81406 0.76653 0.36880 0.84998 0.83530 0.89094 -0.05295 0.13420 -0.02830 1.17437 0.81405 0.75053 0.54669 0.92886 0.82521 0.86230 0.08882 0.21582 0.14401 1.17451 0.81397 0.75133 0.63915 0.75238 0.85854 0.91590 -0.03667 0.18127 0.05103 1.17438 0.81409 0.75256 0.52295 0.93062 0.80927 0.87568 0.07725 0.17762 0.08996 1.17442 0.81401 0.76771 0.54101 0.90227 0.73608 0.94023 0.01825 0.21442 0.24960 1.17435 0.81388 0.75503 0.42792 0.90912 0.79204 0.90927 -0.16271 0.21031 -0.33546 1.17451 0.81382 0.74454 0.72624 0.94977 0.82434 0.74878 0.08065 0.26090 -0.04273 1.17440 0.81398 0.75682 0.56531 0.94710 0.73507 0.92050 0.09607 0.21783 0.13675 1.17438 0.81409 0.75452 0.51688 0.91148 0.77162 0.93468 0.04139 0.23119 0.08292 1.17440 0.81414 0.75474 0.52448 0.91395 0.75569 0.94027 -0.02843 0.24488 0.13476 1.17444 0.81415 0.75916 0.52548 0.94452 0.74458 0.90658 0.13710 0.23840 -0.02694 0.50454 0.24478 0.50462 0.24491 0.51291 0.21996 0.51562 0.24459 0.51187 0.22024 0.51506 0.23949 0.51469 0.24168 0.51157 0.23313 0.51113 0.24654 0.50911 0.20682 0.51129 0.23040 0.51467 0.24976 0.51446 0.24774 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 33 34 35 36 Cl Cl N C C C C 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 H H H -0.064661 -0.061712 -0.075543 -0.692180 0.301470 0.189499 0.287498 0.192968 -0.573919 -0.391208 -0.402689 -0.382697 0.247061 -0.350640 -0.101406 -0.224383 -0.357983 0.506256 -0.280817 -0.363838 -0.233142 -0.228892 -0.217464 0.250683 0.250469 0.267127 0.239795 0.267893 0.245447 0.243633 0.255297 0.242325 0.284069 0.258315 0.235568 0.237799 0.00000 -1.10032982e+00 4.29358558e-02 3.19824808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7968 0.1091 0.8129 2.9145 -145.1124 -148.7856 -136.6248 1.1825 -8.5610 -7.9874 -1.6048 -5.2780 6.8828 1.1825 -8.5610 -7.9874 -454.4031 -11.0396 76.8498 2.2039 11.5409 41.9178 3.0411 2.0192 16.6543 -24.5694 -20205.5854 -372.6826 -1500.3633 217.3503 -990.7377 48.9453 122.9250 -623.3047 100.1770 -3640.8603 -3504.9715 -310.4947 -68.8672 -171.1268 27.2898 0 -1743.5230725 8.723E-9 6.732E-5 -1.1931093,-3.9240607,5.11717,0.8791393,-6.3648954,-5.9384554 C01 [X(C20H13Cl2N1)] -1.1003298 0.0429359 0.3198248 @ -0.000084305 -0.000002765 -0.000003939 -0.000003484 0.000002874 0.000070180 0.000056916 -0.000092508 0.000044067 0.000011714 -0.000020893 0.000026788 -0.000049981 -0.000038356 0.000005656 -0.000008170 0.000036286 -0.000017148 0.000062501 0.000026925 -0.000013595 -0.000108756 -0.000075663 0.000059161 0.000099472 -0.000008308 -0.000066601 0.000091146 0.000012670 -0.000019019 -0.000160195 0.000076170 -0.000097387 0.000086895 0.000012664 -0.000010665 0.000099055 0.000091653 0.000154503 -0.000036127 -0.000051209 -0.000018888 0.000296315 -0.000068865 0.000094478 -0.000185612 0.000023617 -0.000025266 -0.000223176 0.000003282 -0.000018082 -0.000111756 0.000003808 0.000026163 0.000076595 0.000028944 -0.000218001 0.000059102 0.000037118 -0.000046700 0.000002935 0.000020316 0.000149186 -0.000039162 -0.000023743 0.000083795 -0.000001662 -0.000015487 -0.000055228 0.000008676 -0.000013387 0.000005664 -0.000007544 0.000005772 -0.000005285 -0.000044511 0.000000743 0.000003894 -0.000010497 0.000021670 -0.000006710 0.000039056 -0.000032339 0.000028462 0.000031437 0.000014186 -0.000012133 -0.000010820 0.000014666 -0.000011742 0.000017892 0.000020428 -0.000020261 0.000057376 0.000003927 -0.000014449 0.000010254 -0.000019091 -0.000023069 -0.000005350 -0.000004890 -0.000036013 -0.000002735 0.000006825 0.000000022 -0.000013497 0.000002962 -0.000011839 325.1266999999998 AuxInfo=1/0/N:22,23,20,21,16,14,12,10,4,11,9,17,18,7,5,15,13,8,6,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:36ClClN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s3;s17;s2s18;s18;s19;s20;s21s22;s4;s4;s9;s10;s11;s12;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000249394 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H13Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.1266999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,14,12,10,4,11,9,17,18,7,5,15,13,8,6,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:36ClClN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s3;s17;s2s18;s18;s19;s20;s21s22;s4;s4;s9;s10;s11;s12;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14771.inp" -scrdir="/scratch/" chk=000249394-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 000249394 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 35 35 14 12 12 12 12 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 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 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 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 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| 0.000341 0.000080 0.058497 0.013712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.005985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1795.3079014786 272 628 272 87 87 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 36 36 36 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 0 0 0 0 325.1266999999998 AuxInfo=1/0/N:22,23,20,21,16,14,12,10,4,11,9,17,18,7,5,15,13,8,6,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:36ClClN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s3;s17;s2s18;s18;s19;s20;s21s22;s4;s4;s9;s10;s11;s12;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.521982 0.000000 10.138919 4.473232 0.000000 5.438170 9.045643 5.064613 0.000000 6.467315 7.599013 3.708689 1.524718 0.000000 6.068137 7.580499 4.248652 2.420634 1.430606 0.000000 4.092265 9.754148 6.082822 1.524039 2.383197 2.355416 0.000000 4.619407 8.976055 5.693074 2.421497 2.357715 1.471738 1.430139 0.000000 7.854545 6.586356 2.422430 2.643430 1.399484 2.459912 3.762974 3.686599 0.000000 7.209262 6.525211 3.786133 3.759280 2.465058 1.413803 3.744151 2.628003 2.855602 0.000000 2.793714 11.126491 7.475466 2.644608 3.767767 3.691492 1.405199 2.466727 5.124012 5.029526 0.000000 4.111715 9.737478 6.845036 3.760474 3.745482 2.626820 2.466642 1.413209 5.022860 3.333055 2.865950 0.000000 8.774709 5.301046 1.418065 3.907360 2.440209 2.831988 4.760865 4.283025 1.425889 2.468411 6.164539 5.428713 0.000000 8.478268 5.284008 2.509713 4.328833 2.820318 2.434750 4.739515 3.858887 2.467923 1.408349 6.111147 4.719887 1.430177 0.000000 1.827543 11.716568 8.354803 3.877708 4.726203 4.242980 2.408374 2.791923 6.124506 5.390258 1.411956 2.435966 6.975499 6.650765 0.000000 2.792220 11.114883 8.111423 4.334909 4.746618 3.863341 2.826832 2.439224 6.111202 4.725556 2.479306 1.413870 6.695303 6.094393 1.411296 0.000000 11.099515 3.164012 1.312035 6.195977 4.782068 5.096513 7.107500 6.561601 3.593595 4.354808 8.508027 7.590818 2.385339 2.969620 9.292780 8.919284 0.000000 12.501749 2.832942 2.424307 7.450448 6.103669 6.528271 8.467700 7.993553 4.815282 5.804620 9.862822 9.047810 3.743999 4.405989 10.704616 10.370089 1.473224 0.000000 13.606153 1.835435 3.725607 8.696852 7.311080 7.592820 9.633655 9.053306 6.086235 6.721633 11.030689 10.009625 4.924188 5.339698 11.797219 11.365302 2.539356 1.420298 0.000000 12.918384 4.138706 2.870160 7.660266 6.455223 7.109831 8.833798 8.544660 5.078785 6.581343 10.198709 9.705349 4.285321 5.220123 11.161029 10.968509 2.516309 1.427132 2.427206 0.000000 14.930789 2.773117 4.904342 9.908520 8.566816 8.930270 10.919558 10.395647 7.283695 8.090445 12.314222 11.382001 6.197133 6.696136 13.127660 12.731837 3.837784 2.480279 1.407024 2.827050 0.000000 14.296859 4.638649 4.275369 8.998063 7.836152 8.514158 10.209108 9.946767 6.450589 7.967831 11.563105 11.108462 5.690612 6.594141 12.549319 12.371421 3.812783 2.470227 2.803963 1.405385 2.451296 0.000000 15.249667 4.098434 5.120278 10.039626 8.793908 9.336063 11.176623 10.795965 7.435943 8.638202 12.554791 11.881505 6.515184 7.233617 13.471503 13.193015 4.330940 2.857829 2.429647 2.444573 1.412953 1.417248 0.000000 5.710407 9.587101 5.351156 1.107477 2.193584 3.185476 2.192446 3.185369 3.009329 4.449428 3.012465 4.453384 4.334016 4.901304 4.307145 4.908598 6.584241 7.733754 9.056717 7.755862 10.194796 9.041995 10.184705 0.000000 5.711165 9.215525 5.361252 1.107485 2.193462 3.183202 2.191993 3.184067 3.020042 4.454856 3.012825 4.452238 4.333475 4.905528 4.307155 4.907896 6.441319 7.638330 8.856514 7.827851 10.036238 9.126976 10.154122 1.775911 0.000000 8.383074 6.901623 2.601200 2.961399 2.189445 3.466530 4.335327 4.546309 1.094684 3.949708 5.595349 5.932629 2.170019 3.448995 6.743285 6.910970 3.830930 4.810943 6.151401 4.799635 7.219661 6.090315 7.189318 3.072778 3.095258 0.000000 7.256354 6.829284 4.677941 4.607783 3.463960 2.188055 4.281672 2.949741 3.951055 1.095707 5.414054 3.171416 3.459193 2.173248 5.495581 4.577279 5.059995 6.482455 7.253909 7.368384 8.631980 8.724491 9.289250 5.313251 5.326293 5.044947 0.000000 2.919922 11.816199 7.999654 2.954150 4.331436 4.544601 2.190126 3.469188 5.587199 5.932640 1.093930 3.959681 6.771571 6.903000 2.182248 3.464226 9.095042 10.388791 11.605211 10.609781 12.843090 11.937914 12.992720 3.072450 3.073705 5.867468 6.412019 0.000000 4.966190 9.395161 6.920079 4.611517 4.286740 2.953475 3.466747 2.190656 5.410899 3.176975 3.961099 1.095186 5.537514 4.577540 3.428159 2.173980 7.514951 8.972224 9.824773 9.746003 11.210768 11.136962 11.809773 5.323683 5.322270 6.413822 2.663050 5.054759 0.000000 9.378894 4.552292 2.762225 5.422806 3.915546 3.428549 5.771642 4.781318 3.457262 2.170998 7.119472 5.464536 2.187965 1.095846 7.557830 6.871401 2.762494 4.088024 4.806197 5.078421 6.163075 6.373623 6.838159 5.974276 5.991454 4.345702 2.497629 7.950496 5.132939 0.000000 2.906728 11.804898 9.028625 5.427984 5.783073 4.794039 3.920113 3.438345 7.124775 5.482980 3.459816 2.186704 7.611413 6.883900 2.175025 1.093596 9.769437 11.229813 12.166472 11.888580 13.546808 13.291550 14.066587 5.985729 5.985001 7.961656 5.148653 4.351743 2.515292 7.565078 0.000000 11.005268 2.646227 2.124923 6.425855 4.961717 5.005348 7.150744 6.437014 3.983310 4.072636 8.537934 7.323598 2.672541 2.760711 9.191116 8.685419 1.106047 2.199679 2.738503 3.485524 4.142840 4.667299 4.930887 6.964251 6.673525 4.437256 4.605679 9.215221 7.124643 2.314803 9.461495 0.000000 12.196089 4.986133 2.493240 6.876993 5.771695 6.563366 8.116693 7.949375 4.387721 6.210775 9.450498 9.173793 3.822925 4.935558 10.474324 10.378897 2.679727 2.153998 3.406468 1.094744 3.921310 2.190639 3.449798 6.867617 7.065160 3.982088 7.087271 9.800856 9.312375 4.998979 11.336820 3.773033 0.000000 15.767360 2.871569 5.863699 10.844107 9.476516 9.754698 11.801210 11.212024 8.232502 8.839061 13.196006 12.135328 7.094649 7.468924 13.958704 13.501182 4.710610 3.463218 2.172222 3.920514 1.093534 3.448420 2.186309 11.181506 10.960272 8.220699 9.295952 13.758228 11.898854 6.844222 14.276462 4.825864 5.014616 0.000000 14.702905 5.733512 4.925465 9.343578 8.292727 9.085386 10.627307 10.479668 6.903179 8.654195 11.943848 11.692523 6.310463 7.320566 12.995686 12.908575 4.686308 3.458961 3.898910 2.170982 3.442835 1.094948 2.181430 9.268731 9.458144 6.407801 9.463240 12.240265 11.791076 7.192331 13.860117 5.623805 2.531291 4.354874 0.000000 16.314080 4.944863 6.193113 11.068838 9.851362 10.420058 12.234171 11.877779 8.482557 9.727993 13.605932 12.970734 7.595104 8.322786 14.542352 14.279195 5.426045 3.952920 3.421393 3.439408 2.172005 2.187286 1.095105 11.177742 11.163850 8.184738 10.371947 14.018786 12.899600 7.911783 15.156256 6.007748 4.363410 2.513393 2.520627 0.000000 C20H13Cl2N 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 0 0 0 0 325.1266999999998 AuxInfo=1/0/N:22,23,20,21,16,14,12,10,4,11,9,17,18,7,5,15,13,8,6,19,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:36ClClN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s3;s17;s2s18;s18;s19;s20;s21s22;s4;s4;s9;s10;s11;s12;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8510293 0.0612854 0.0578950 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= 14878 NPrTT= 75211 LenC2= 11304 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.19D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1743.20936663420 -1743.27044154637 -0.061074912167 -1743.44136126552 -0.170919719145 -1742.78497891554 0.656382349972 -1743.44456010651 -0.659581190971 -1743.52245133061 -0.077891224097 -1743.52268943773 -0.000238107119 -1743.52289243160 -0.000202993867 -1743.52290614470 -0.000013713099 -1743.52303308324 -0.000126938548 -1743.52303157103 0.000001512215 -1743.52303351587 -0.000001944836 -1743.52303368880 -0.000000172937 -1743.52303376317 -0.000000074370 -1743.52303376970 -0.000000006522 -1743.52303377001 -0.000000000319 -1743.52303377002 -0.000000000005 -1743.52303376999 0.000000000029 -1743.52303377 18 1.736717674304e+03 -7.688963068227e+03 2.413414458675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446822. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.04D+03 3.59D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.05D+02 2.97D+00. 108 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.32D+00 1.57D-01. 108 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.28D-03 4.93D-03. 96 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.66D-07 3.45D-05. 18 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.92D-11 3.97D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 4.56D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 601.948 -18.972 229.518 -4.342 -8.779 105.138 1027.553 -25.394 505.364 -5.246 -29.317 175.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3149.700S Sat Feb 3 15:56:08 2018 -100.71273 -100.70284 -14.01082 -9.97999 -9.97009 -9.95466 -9.94744 -9.93987 -9.93013 -9.92960 -9.92901 -9.92417 -9.92359 -9.92346 -9.92322 -9.92306 -9.92240 -9.92212 -9.92149 -9.92061 -9.91760 -9.91602 -9.91170 -9.19173 -9.18186 -7.01733 -7.00756 -7.00382 -7.00352 -6.99394 -6.99358 -0.86728 -0.82432 -0.81892 -0.79799 -0.76917 -0.76230 -0.73128 -0.71469 -0.69609 -0.68824 -0.67976 -0.65054 -0.63864 -0.60483 -0.57922 -0.56219 -0.54925 -0.54004 -0.52745 -0.51072 -0.47876 -0.47064 -0.46642 -0.44779 -0.42863 -0.41951 -0.41508 -0.41204 -0.40629 -0.40521 -0.39634 -0.39253 -0.39059 -0.38222 -0.37348 -0.36954 -0.34841 -0.34781 -0.34240 -0.33215 -0.33075 -0.32514 -0.31592 -0.31203 -0.30523 -0.29881 -0.29110 -0.27988 -0.26890 -0.26032 -0.24043 -0.23610 -0.23145 -0.22902 -0.21923 -0.19021 -0.10679 -0.06440 -0.05620 -0.05407 -0.03998 -0.02670 -0.01970 -0.01593 0.00635 0.06929 0.07757 0.09117 0.09250 0.09896 0.10520 0.11171 0.11998 0.12230 0.12596 0.12727 0.13185 0.14302 0.14613 0.15454 0.15904 0.17048 0.17556 0.18289 0.18593 0.19259 0.20646 0.20994 0.21257 0.21913 0.22758 0.23282 0.24463 0.25039 0.25243 0.25679 0.26767 0.27247 0.27948 0.28172 0.28826 0.29416 0.30143 0.30503 0.31346 0.32125 0.32335 0.32885 0.33032 0.33292 0.34294 0.34466 0.34955 0.35111 0.35466 0.36413 0.36970 0.37239 0.37597 0.37874 0.38008 0.38380 0.38743 0.39140 0.39445 0.39576 0.39907 0.40310 0.41348 0.41875 0.42007 0.42347 0.43590 0.43847 0.44630 0.45291 0.45631 0.46004 0.48539 0.49467 0.50227 0.50740 0.51071 0.51491 0.51934 0.52427 0.54309 0.55430 0.57196 0.57238 0.58310 0.59486 0.59910 0.60891 0.61208 0.63648 0.64625 0.65043 0.65360 0.66742 0.67442 0.67905 0.69263 0.69495 0.70539 0.71912 0.73604 0.75233 0.76199 0.78007 0.78836 0.80315 0.81047 0.85092 0.86353 0.89987 0.91386 0.92686 0.93729 0.93843 0.95069 0.96974 0.97177 0.98023 0.99626 0.99707 1.00416 1.03415 1.03660 1.05373 1.08757 1.09231 1.12198 1.12914 1.14777 1.15820 1.16949 1.18265 1.19280 1.20982 1.23235 1.27728 1.28337 1.31084 1.36515 1.39206 1.43821 1.45226 1.45445 1.51846 5.87043 5.87572 5.90424 5.90824 5.91052 5.92515 8.81428 8.83013 22.24946 22.29943 22.43029 22.50337 22.51064 22.55400 22.56589 22.58014 22.58998 22.61548 22.63525 22.65298 22.66565 22.67566 22.70368 22.72759 22.73248 22.75906 22.77761 22.80935 31.55140 217.71736 217.73465 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 33 34 35 36 Cl Cl N C C C C 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 H H H -0.064692 -0.061701 -0.075613 -0.692196 0.301449 0.189539 0.287424 0.193028 -0.573979 -0.391219 -0.402701 -0.382725 0.247039 -0.350643 -0.101338 -0.224410 -0.357928 0.506300 -0.280871 -0.363770 -0.233144 -0.228919 -0.217437 0.250718 0.250501 0.267159 0.239816 0.267890 0.245470 0.243640 0.255309 0.242303 0.284051 0.258310 0.235559 0.237780 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 23 Cl Cl N C C C C C C C C C C C C C C C C C C C C -0.064692 -0.061701 -0.075613 -0.190976 0.301449 0.189539 0.287424 0.193028 -0.306820 -0.151402 -0.134811 -0.137255 0.247039 -0.107004 -0.101338 0.030899 -0.115625 0.506300 -0.280871 -0.079718 0.025166 0.006640 0.020343 0.00000 1.07816998e+00 -3.73708587e-01 -1.13125666e-01 6.01947839e+02 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