Gaussian 09 GINC-KIMIK2067 CBGUSER 000251131 EM64L-G09RevD.01 9-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 283.06859999999983 0 1 AuxInfo=1/0/N:13,18,19,14,15,16,17,11,12,7,8,9,6,10,1,2,5,4,3/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35ClClO1NNC3C3C3C3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s3s4s6;s4;s4;s7;s8;s9;s1s11;s2s12;s14;s15s18;s5;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26966.inp" -scrdir="/scratch/" chk=000251131.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251131 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 35 35 16 14 14 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 16 17 10 10 11 12 6 9 20 7 10 8 13 9 14 15 16 21 22 17 23 24 25 26 27 18 28 19 29 30 31 32 33 19 34 35 1.789 1.7878 1.2211 1.4043 1.4862 1.4799 1.4181 1.3988 1.0033 1.3912 1.4819 1.4439 1.4759 1.4358 1.41 1.4138 1.5314 1.1124 1.121 1.533 1.115 1.116 1.1032 1.1006 1.0985 1.3816 1.088 1.3806 1.0847 1.1046 1.1083 1.1055 1.1075 1.4234 1.0882 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 6 6 9 5 5 7 6 6 8 7 7 9 5 5 8 3 3 4 4 4 4 16 16 21 4 4 4 17 17 23 7 7 7 25 25 26 8 8 18 9 9 19 1 1 1 11 11 30 2 2 2 12 12 32 14 14 19 15 15 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 12 12 9 20 20 7 10 10 8 13 13 9 14 14 8 15 15 4 6 6 16 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 18 28 28 19 29 29 11 30 31 30 31 31 12 32 33 32 33 33 19 34 34 18 35 35 118.5886 123.9179 117.2058 107.8577 124.1363 126.5533 109.821 119.5723 130.5274 106.9666 127.6932 125.3311 107.2882 133.6207 119.0911 108.0354 130.0359 121.9088 119.394 123.0713 117.5319 109.8355 110.1293 109.3529 111.0747 109.621 106.7676 110.4921 109.546 110.4154 110.5053 109.7841 106.0065 110.6105 111.6029 112.8953 106.7835 106.738 107.8992 118.7989 119.6541 121.547 117.0944 120.8881 122.0174 107.933 107.931 108.0298 112.7427 111.5854 108.4527 107.9241 108.0304 107.9683 112.5512 111.8346 108.3674 121.354 120.2607 118.3852 121.7526 119.9187 118.3286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 20 20 6 6 20 20 5 5 10 10 5 5 7 7 6 6 13 13 6 6 6 8 8 8 7 7 14 14 7 7 9 9 5 5 8 8 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 8 8 28 28 9 9 29 29 14 14 34 34 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 6 3 6 16 21 22 16 21 22 17 23 24 17 23 24 7 10 7 10 8 15 8 15 8 13 8 13 3 4 3 4 9 14 9 14 25 26 27 25 26 27 5 15 5 15 18 28 18 28 19 29 19 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 19 34 19 34 18 35 18 35 15 35 15 35 1.3862 -179.2126 -172.2706 7.1306 93.7458 -143.615 -26.5889 -92.1712 30.468 147.4941 81.1412 -156.8867 -40.5043 -92.5965 29.3756 145.758 1.3931 -175.7005 168.3992 -8.6944 -1.8131 179.8157 -168.4172 13.2116 -0.4003 -179.3426 176.2736 -2.6687 64.2954 -115.082 -112.1066 68.516 -0.7137 179.3335 178.2604 -1.6924 118.8703 -122.3964 -0.6564 -59.8896 58.8437 -179.4164 1.5713 -179.8978 -178.4678 0.0631 179.8667 -0.1327 -0.0818 179.9188 178.2095 -1.9257 0.0341 179.8989 173.1123 53.9994 -68.3401 51.034 -68.0789 169.5816 -66.7156 174.1715 51.832 173.9218 54.807 -67.4657 52.5161 -66.5988 171.1285 -64.0606 176.8246 54.5519 0.0062 -179.9478 -179.9944 0.0516 -0.1125 179.821 -179.9756 -0.0421 0.096 -179.8385 -179.9492 0.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10355 LenP2D= 32788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00329 0.00353 0.00503 0.00679 0.00961 0.01139 0.01529 0.01601 0.01672 0.01714 0.01771 0.01952 0.02012 0.02070 0.02132 0.02148 0.02207 0.02317 0.03072 0.04013 0.04443 0.04596 0.04704 0.05362 0.05440 0.05469 0.05672 0.05779 0.05862 0.07297 0.07475 0.08903 0.09026 0.12419 0.12629 0.14921 0.15361 0.15774 0.15972 0.15990 0.15999 0.16000 0.16001 0.16003 0.16029 0.16046 0.16115 0.18964 0.21113 0.21931 0.22019 0.22321 0.22551 0.22944 0.23409 0.24086 0.24462 0.24571 0.24792 0.24984 0.25052 0.26721 0.27057 0.29045 0.29309 0.31480 0.31810 0.32089 0.32346 0.32799 0.32864 0.33080 0.33168 0.33299 0.33636 0.33733 0.33837 0.34246 0.34665 0.34778 0.35021 0.35042 0.35203 0.35409 0.35525 0.37120 0.40722 0.41104 0.41375 0.42129 0.43609 0.44335 0.44691 0.47227 0.47423 0.47892 0.50737 0.87428 RFO step: Lambda=-3.56407658D-07. 1 2 3 0.00201183 0.00000171 0.00000000 0.00000126 0.00000091 0.00000091 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 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 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 3.56597 3.56619 2.41976 2.65373 2.81247 2.80044 2.66282 2.62516 1.92727 2.66581 2.80211 2.73909 2.84916 2.72512 2.68662 2.67223 2.90269 2.08442 2.08635 2.91173 2.08753 2.07367 2.08884 2.09457 2.08448 2.65727 2.07062 2.66042 2.06963 2.07850 2.07536 2.07878 2.07883 2.70089 2.07001 2.07053 2.03185 2.15568 2.04572 1.91403 2.12986 2.22850 1.90367 2.01945 2.35035 1.85441 2.24775 2.17805 1.88316 2.31935 2.08058 1.86931 2.28197 2.13191 2.10309 2.08723 2.09276 1.91981 1.89572 1.92398 1.91428 1.90637 1.90357 1.92727 1.91252 1.92275 1.91700 1.89861 1.88516 1.92143 1.96125 1.95331 1.86271 1.87646 1.88443 2.07360 2.10659 2.10299 2.04819 2.12337 2.11162 1.89866 1.84938 1.85075 1.96152 1.95046 1.94612 1.89936 1.84363 1.85061 1.97533 1.95379 1.93309 2.11268 2.09191 2.07860 2.11940 2.08319 2.08060 0.14403 -2.98212 -2.65331 0.50373 1.33580 -2.85212 -0.76744 -2.12773 -0.03247 2.05221 1.53532 -2.63401 -0.56227 -1.25950 0.85436 2.92609 -0.01575 -3.03018 2.97972 -0.03471 0.00539 -3.13447 -2.97960 0.16373 0.01925 -3.04156 2.99947 -0.06134 0.52807 -2.62883 -2.44419 0.68210 -0.01585 3.14096 3.04907 -0.07731 2.31535 -1.89421 0.22955 -0.73177 1.34186 -2.81757 0.00660 -3.13655 3.13542 -0.00773 3.13033 -0.01703 0.00533 3.14116 -3.13690 0.00050 0.00665 -3.13914 3.07989 1.03757 -1.16578 0.99591 -1.04641 3.03342 -1.08946 -3.13177 0.94806 3.08697 1.04307 -1.15650 0.97577 -1.06813 3.01549 -1.08419 -3.12809 0.95554 -0.00233 3.13830 -3.13816 0.00247 -0.00344 3.13770 -3.14087 0.00027 0.00139 -3.13975 -3.13924 0.00280 0.00005 0.00003 -0.00014 0.00007 0.00000 0.00008 0.00000 0.00001 0.00003 -0.00007 0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00007 -0.00012 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 -0.00004 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00005 0.00002 0.00004 0.00002 -0.00001 -0.00006 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00016 0.00010 -0.00015 0.00016 0.00006 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0.00100 -0.00012 0.00050 0.00009 -0.00192 -0.00178 -0.00165 -0.00151 0.00119 0.00098 0.00090 0.00068 0.00182 0.00095 0.00172 0.00085 0.00057 -0.00007 0.00070 0.00006 -0.00108 -0.00081 -0.00023 0.00004 -0.00211 -0.00223 -0.00227 -0.00314 -0.00325 -0.00330 -0.00006 0.00013 -0.00029 -0.00010 -0.00020 0.00002 0.00010 0.00032 0.00025 0.00005 0.00001 -0.00018 0.00045 0.00039 0.00049 -0.00003 -0.00009 0.00001 0.00029 0.00022 0.00033 -0.00049 -0.00048 -0.00053 -0.00082 -0.00081 -0.00086 -0.00097 -0.00096 -0.00101 -0.00003 0.00009 -0.00024 -0.00012 0.00007 -0.00010 0.00026 0.00009 -0.00006 0.00011 -0.00018 -0.00001 3.56622 3.56637 2.41953 2.65391 2.81255 2.80069 2.66280 2.62517 1.92732 2.66566 2.80215 2.73918 2.84902 2.72505 2.68667 2.67230 2.90257 2.08435 2.08635 2.91145 2.08755 2.07373 2.08895 2.09461 2.08448 2.65723 2.07066 2.66034 2.06968 2.07853 2.07545 2.07877 2.07885 2.70101 2.07001 2.07055 2.03197 2.15579 2.04577 1.91401 2.12990 2.22852 1.90367 2.01975 2.35003 1.85442 2.24798 2.17788 1.88312 2.31943 2.08054 1.86932 2.28194 2.13192 2.10337 2.08738 2.09233 1.91976 1.89605 1.92395 1.91445 1.90623 1.90330 1.92749 1.91246 1.92227 1.91741 1.89858 1.88510 1.92170 1.96110 1.95347 1.86255 1.87636 1.88439 2.07365 2.10640 2.10313 2.04820 2.12321 2.11176 1.89862 1.84929 1.85075 1.96184 1.95057 1.94579 1.89923 1.84356 1.85058 1.97561 1.95392 1.93288 2.11264 2.09202 2.07853 2.11939 2.08330 2.08049 0.14401 -2.98149 -2.65422 0.50346 1.33674 -2.85081 -0.76628 -2.12595 -0.03031 2.05422 1.53612 -2.63259 -0.56127 -1.25961 0.85486 2.92618 -0.01768 -3.03197 2.97807 -0.03622 0.00658 -3.13349 -2.97870 0.16442 0.02106 -3.04061 3.00119 -0.06049 0.52863 -2.62890 -2.44349 0.68216 -0.01694 3.14015 3.04883 -0.07726 2.31323 -1.89644 0.22728 -0.73491 1.33861 -2.82086 0.00654 -3.13641 3.13513 -0.00783 3.13014 -0.01701 0.00544 3.14147 -3.13665 0.00055 0.00666 -3.13932 3.08034 1.03796 -1.16529 0.99588 -1.04650 3.03344 -1.08917 -3.13155 0.94839 3.08648 1.04259 -1.15703 0.97495 -1.06894 3.01463 -1.08515 -3.12904 0.95453 -0.00235 3.13839 -3.13840 0.00235 -0.00337 3.13760 -3.14061 0.00037 0.00133 -3.13965 -3.13942 0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000028 0.006765 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.669354e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 16 17 10 10 11 12 6 9 20 7 10 8 13 9 14 15 16 21 22 17 23 24 25 26 27 18 28 19 29 30 31 32 33 19 34 35 1.887 1.8871 1.2805 1.4043 1.4883 1.4819 1.4091 1.3892 1.0199 1.4107 1.4828 1.4495 1.5077 1.4421 1.4217 1.4141 1.536 1.103 1.104 1.5408 1.1047 1.0973 1.1054 1.1084 1.1031 1.4062 1.0957 1.4078 1.0952 1.0999 1.0982 1.1 1.1001 1.4293 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 6 6 9 5 5 7 6 6 8 7 7 9 5 5 8 3 3 4 4 4 4 16 16 21 4 4 4 17 17 23 7 7 7 25 25 26 8 8 18 9 9 19 1 1 1 11 11 30 2 2 2 12 12 32 14 14 19 15 15 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 12 12 9 20 20 7 10 10 8 13 13 9 14 14 8 15 15 4 6 6 16 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 18 28 28 19 29 29 11 30 31 30 31 31 12 32 33 32 33 33 19 34 34 18 35 35 116.4166 123.5116 117.2113 109.6657 122.0321 127.6837 109.0722 115.7059 134.6653 106.2498 128.7868 124.793 107.8973 132.8891 119.2083 107.1036 130.7472 122.1492 120.4983 119.5892 119.9066 109.9971 108.6169 110.2362 109.6801 109.2267 109.0665 110.4242 109.5796 110.1657 109.8358 108.7826 108.0119 110.0896 112.3716 111.9165 106.7256 107.5135 107.9696 118.8083 120.6986 120.4922 117.3529 121.66 120.9867 108.785 105.9614 106.0404 112.3868 111.753 111.5047 108.8253 105.6324 106.0321 113.1778 111.9439 110.758 121.0475 119.8575 119.095 121.4324 119.3581 119.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 20 20 6 6 20 20 5 5 10 10 5 5 7 7 6 6 13 13 6 6 6 8 8 8 7 7 14 14 7 7 9 9 5 5 8 8 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 8 8 28 28 9 9 29 29 14 14 34 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 6 3 6 16 21 22 16 21 22 17 23 24 17 23 24 7 10 7 10 8 15 8 15 8 13 8 13 3 4 3 4 9 14 9 14 25 26 27 25 26 27 5 15 5 15 18 28 18 28 19 29 19 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 19 34 19 34 18 35 18 35 15 35 15 8.2526 -170.8626 -152.0233 28.8615 76.5358 -163.4144 -43.9711 -121.9102 -1.8604 117.5829 87.9675 -150.9174 -32.2159 -72.1638 48.9513 167.6529 -0.9026 -173.6166 170.7252 -1.9888 0.3086 -179.592 -170.7182 9.3811 1.1028 -174.2686 171.8571 -3.5143 30.2559 -150.6208 -140.0419 39.0814 -0.9084 179.9636 174.6987 -4.4293 132.6596 -108.5303 13.1521 -41.9272 76.883 -161.4347 0.378 -179.7109 179.6461 -0.4428 179.3549 -0.9756 0.3056 179.9751 -179.7313 0.0284 0.3809 -179.8594 176.4646 59.4486 -66.7944 57.0613 -59.9547 173.8024 -62.4213 -179.4373 54.3197 176.8702 59.7634 -66.2623 55.9077 -61.1992 172.7751 -62.1193 -179.2262 54.7482 -0.1332 179.8115 -179.8034 0.1413 -0.1973 179.777 -179.9588 0.0156 0.0797 -179.8947 -179.8655 -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 = -0.0001|-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 = -0.0001|-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 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 0 283.06859999999983 AuxInfo=1/0/N:13,18,19,14,15,16,17,11,12,7,8,9,6,10,1,2,5,4,3/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35ClClO1NNC3C3C3C3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s3s4s6;s4;s4;s7;s8;s9;s1s11;s2s12;s14;s15s18;s5;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901228 0.000000 4.796463 6.006573 0.000000 4.033195 4.033829 2.268561 0.000000 7.376552 5.168327 3.096037 3.519692 0.000000 6.269742 4.826206 2.379538 2.468221 1.418109 0.000000 6.918227 5.103986 3.506594 3.303946 2.298780 1.391196 0.000000 8.309981 5.603691 4.540587 4.531801 2.293888 2.278697 1.443853 0.000000 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35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74381 1.22406 0.97372 1.01207 1.08189 0.92159 1.78322 1.80302 1.80236 0.22873 0.22749 0.22743 0.67716 0.92477 0.91768 0.53905 0.97120 0.94737 0.74381 1.22406 0.97372 1.01209 1.08214 0.92109 1.80282 1.79373 1.79203 0.22743 0.22804 0.22811 0.92322 0.80880 0.78825 0.95330 0.77427 0.72385 1.13243 0.85924 0.96958 0.85168 1.28958 1.06446 1.05789 0.39949 0.31424 0.27629 1.15925 0.83103 0.82217 0.70621 0.94536 1.05608 1.06051 0.07236 0.26724 0.23114 1.15911 0.83110 0.82340 0.75049 0.97243 1.13902 1.01224 0.14955 0.43718 0.19653 1.17426 0.81391 0.74999 0.37678 0.87577 0.86233 0.86853 -0.02172 0.20136 0.02529 1.17426 0.81387 0.74365 0.39174 0.89789 0.83896 0.89229 -0.10522 0.16182 -0.00927 1.17428 0.81385 0.74987 0.42791 0.92209 0.82824 0.89037 -0.07762 0.17162 -0.06726 1.17432 0.81392 0.76032 0.30716 0.85458 0.84437 0.89627 -0.03987 0.16152 0.03295 1.17441 0.81385 0.78713 0.22832 0.91294 0.80545 0.81821 0.11910 0.12550 0.12150 1.17434 0.81424 0.73321 0.63024 0.75995 0.92205 0.94592 0.06792 0.12552 0.16241 1.17434 0.81421 0.73210 0.64429 0.96147 0.81584 0.85230 0.18621 0.03823 0.13763 1.17413 0.81430 0.72095 0.71987 0.93072 0.92370 0.90465 0.23262 0.21716 0.19130 1.17433 0.81400 0.75022 0.54421 0.91914 0.80111 0.91781 0.05845 0.23523 0.20116 1.17430 0.81412 0.74777 0.51606 0.90953 0.81895 0.92151 0.03501 0.23903 0.18407 1.17437 0.81413 0.73424 0.75580 0.73065 0.95257 0.94730 0.05424 0.22274 0.22870 1.17437 0.81411 0.73297 0.76914 0.97263 0.81201 0.84690 0.29674 0.08302 0.11888 1.17436 0.81413 0.75258 0.51477 0.93398 0.79876 0.89364 0.10802 0.20359 0.05791 1.17438 0.81414 0.75496 0.51872 0.93440 0.79377 0.89128 0.09920 0.21132 0.02021 0.49689 0.19021 0.50927 0.25243 0.49894 0.22362 0.50786 0.25049 0.50725 0.21089 0.50832 0.24620 0.51079 0.25412 0.51277 0.25574 0.51958 0.23944 0.51949 0.24053 0.51026 0.22752 0.50640 0.19965 0.50919 0.22186 0.50745 0.20297 0.51936 0.25361 0.51833 0.25459 1.4433 -1.0800 -0.5215 1.8766 -134.9876 -136.6937 -120.9882 4.2449 4.4576 -14.2140 -4.0977 -5.8039 9.9016 4.2449 4.4576 -14.2140 314.6684 98.0611 41.8288 56.2442 -13.4740 9.1524 78.4530 15.0861 19.0774 0.6995 -8122.4367 -2030.2791 -934.6871 133.0793 -118.2321 -18.4602 -213.9618 -57.1704 -189.7187 -1655.5051 -1396.5222 -499.7791 -116.8398 -45.5243 10.9604 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 0 283.06859999999983 AuxInfo=1/0/N:13,18,19,14,15,16,17,11,12,7,8,9,6,10,1,2,5,4,3/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35ClClO1NNC3C3C3C3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s3s4s6;s4;s4;s7;s8;s9;s1s11;s2s12;s14;s15s18;s5;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261158 0.000000 4.639805 6.040542 0.000000 4.143882 4.145535 2.331710 0.000000 7.214872 6.069135 2.800387 3.687108 0.000000 6.208528 5.225625 2.390282 2.499438 1.409102 0.000000 6.945832 5.392402 3.689316 3.266594 2.296663 1.410685 0.000000 8.274683 6.310968 4.556800 4.585371 2.277656 2.288084 1.449466 0.000000 8.394060 6.678881 4.124757 4.765777 1.389174 2.287550 2.337784 1.442074 0.000000 4.843554 5.032205 1.280482 1.404295 2.448854 1.482810 2.670141 3.758461 3.649579 0.000000 2.790529 4.831051 2.731555 1.488294 4.889925 3.831960 4.678119 5.997517 6.082521 2.459009 0.000000 5.134202 2.795002 3.660904 1.481929 4.229536 3.028068 3.369073 4.654498 5.064817 2.542851 2.535391 0.000000 6.752043 5.323975 4.526096 3.453452 3.767871 2.632091 1.507708 2.620713 3.791918 3.400338 4.739411 3.291066 0.000000 9.517958 7.176576 5.959100 5.879197 3.615515 3.694162 2.631943 1.421696 2.470168 5.149556 7.304452 5.784356 3.284424 0.000000 9.693632 7.789154 5.265696 6.131901 2.548305 3.676318 3.688932 2.499888 1.414083 4.965086 7.412880 6.411129 5.073150 2.888658 0.000000 1.887028 6.122620 3.193531 2.477495 5.496214 4.395317 5.063351 6.401608 6.600886 3.127408 1.536038 3.615823 4.907742 7.633143 7.937056 0.000000 5.787904 1.887148 4.224828 2.482720 4.736385 3.865783 4.429491 5.490826 5.638193 3.338821 3.155483 1.540821 4.629324 6.630169 6.844394 4.566718 0.000000 10.665360 8.201847 6.778599 7.010689 4.169715 4.653477 3.845109 2.434178 2.803148 6.129154 8.425832 6.971572 4.672658 1.406167 2.474552 8.795319 7.663257 0.000000 10.741138 8.472392 6.485856 7.114741 3.756370 4.643848 4.250733 2.828470 2.410612 6.050924 8.470343 7.235724 5.404334 2.468427 1.407836 8.925142 7.754066 1.429252 0.000000 7.154732 6.487225 2.532517 3.955952 1.019868 2.133109 3.257796 3.268730 2.168430 2.635980 4.940463 4.686176 4.680116 4.557967 2.951408 5.582667 5.004218 4.954275 4.307293 0.000000 2.928916 4.344386 3.774386 2.116562 5.723621 4.610629 5.317318 6.676868 6.864322 3.357297 1.103028 2.533070 5.191592 7.927151 8.209325 2.171923 2.917702 9.098886 9.219766 5.828650 0.000000 2.973265 5.280575 2.464339 2.137906 4.908451 4.112046 5.195940 6.384551 6.219110 2.646559 1.104049 3.250490 5.520810 7.760257 7.454096 2.166853 3.480020 8.764034 8.629332 4.731775 1.797559 0.000000 4.912133 2.926298 4.452149 2.124529 5.219868 3.927115 4.048537 5.402540 5.987342 3.389339 2.727688 1.104676 3.559922 6.417660 7.357415 3.561080 2.179353 7.690493 8.094284 5.712092 2.392780 3.646892 0.000000 6.024681 2.966436 3.964996 2.126373 3.791200 2.607677 2.577562 3.779847 4.369488 2.708737 3.454293 1.097337 2.500038 4.802134 5.694963 4.355620 2.160343 6.008328 6.380574 4.444929 3.593879 4.143792 1.781605 0.000000 7.354327 6.372817 5.238017 4.414001 4.349608 3.393044 2.154047 2.832706 4.128581 4.241708 5.607822 4.367381 1.105368 3.111905 5.265602 5.540936 5.732455 4.477377 5.380642 5.278413 6.105525 6.396794 4.543374 3.600710 0.000000 7.315689 4.750784 5.281941 3.872230 4.384730 3.300080 2.184911 3.084294 4.316256 4.058094 5.179798 3.259699 1.108396 3.517453 5.525614 5.531603 4.452001 4.894945 5.737948 5.321681 5.432017 6.004775 3.410351 2.321044 1.776392 0.000000 5.735522 5.210568 4.162406 2.836831 4.142029 2.814661 2.175186 3.509543 4.479996 3.074927 3.922874 2.852444 1.103058 4.328089 5.838001 3.933153 4.349927 5.693841 6.323522 4.917139 4.346672 4.807689 2.922119 2.402082 1.781128 1.788762 0.000000 9.690867 7.245124 6.554321 6.157447 4.471353 4.259484 2.970034 2.193719 3.471610 5.630965 7.568816 5.919842 3.091466 1.095724 3.984330 7.811837 6.880963 2.177512 3.462565 5.457683 8.103072 8.156627 6.385624 4.895424 2.696626 3.148720 4.168667 0.000000 9.986926 8.282673 5.404852 6.572562 2.898170 4.228161 4.532323 3.497611 2.196557 5.327004 7.747442 6.960446 5.984286 3.983844 1.095203 8.322152 7.238479 3.470021 2.183826 2.922501 8.578908 7.633332 7.968406 6.357518 6.242066 6.467254 6.657575 5.079494 0.000000 2.431491 6.101875 3.911972 2.759543 5.828891 4.582882 4.947469 6.341429 6.775849 3.555011 2.203653 3.594742 4.471011 7.449215 8.152660 1.099896 4.775604 8.700405 9.004835 6.090731 2.543116 3.101098 3.282619 4.216628 5.010169 5.040557 3.402326 7.475214 8.665520 0.000000 2.431513 6.812006 2.695055 2.807941 5.082196 4.141468 4.891503 6.106219 6.182794 2.937924 2.194514 4.161675 4.930925 7.349380 7.449977 1.098232 5.145736 8.424121 8.465357 5.088824 3.095565 2.491439 4.312211 4.739873 5.450547 5.726305 4.056437 7.615528 7.779715 1.817001 0.000000 5.277769 2.426975 4.418633 2.782373 5.458619 4.607698 5.320247 6.439305 6.496681 3.770395 2.901067 2.217759 5.485697 7.637020 7.701926 4.379620 1.100043 8.668458 8.694998 5.573509 2.427841 3.066911 2.570211 3.101347 6.572414 5.386728 5.043264 7.902826 8.010479 4.716300 5.063752 0.000000 6.380063 2.432727 3.990077 2.815177 4.126322 3.551675 4.273132 5.116236 5.031836 3.210111 3.648953 2.202529 4.813955 6.287631 6.121793 5.086768 1.100071 7.170856 7.097695 4.302957 3.666831 3.728748 3.104601 2.492168 5.906579 4.703489 4.722021 6.691866 6.414212 5.425696 5.475907 1.810536 0.000000 11.629714 8.980277 7.849392 7.997024 5.264231 5.695842 4.778710 3.431171 3.898246 7.172183 9.422416 7.878848 5.407954 2.170459 3.453638 9.751960 8.586152 1.095403 2.182945 6.045237 10.063639 9.806128 8.533406 6.872767 5.072433 5.528785 6.463791 2.507509 4.358398 9.587911 9.394372 9.617555 8.125617 0.000000 11.749918 9.409636 7.403957 8.155615 4.688988 5.681741 5.345039 3.923909 3.408945 7.054681 9.491340 8.284500 6.490067 3.449912 2.166799 9.954956 8.727824 2.184422 1.095678 5.106277 10.253661 9.594647 9.162568 7.435982 6.424671 6.798966 7.415596 4.353105 2.508914 10.066033 9.457775 9.659615 8.013200 2.496598 0.000000 0.3949970 0.1561314 0.1273695 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10249 LenP2D= 32371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1646.49657233270 -1646.44242009729 0.054152235416 -1646.68642600668 -0.244005909391 -1646.71432239592 -0.027896389243 -1646.81206185744 -0.097739461517 -1646.81886210038 -0.006800242945 -1646.82062912723 -0.001767026852 -1646.82091183416 -0.000282706928 -1646.82092378749 -0.000011953328 -1646.82093728335 -0.000013495862 -1646.82093799299 -0.000000709643 -1646.82093770534 0.000000287654 -1646.82093928792 -0.000001582584 -1646.82093940766 -0.000000119733 -1646.82093941123 -0.000000003570 -1646.82093941136 -0.000000000134 -1646.82093941133 0.000000000027 -1646.82093941 17 1.641371441337e+03 -7.145282978996e+03 2.223400572967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.67836265e-01 -4.24910219e-01 -2.05175206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 7 7 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 1 1 1 -0.037117899 0.002298639 0.004007152 0.006392447 -0.028308835 -0.024364980 -0.016107666 0.043947265 0.058249306 -0.002733824 -0.005551062 -0.006996467 0.002059532 0.011602580 -0.019638138 0.006859881 -0.006912989 0.003090350 0.003759936 -0.005600155 0.007237969 -0.004982957 -0.002809090 0.010261929 0.001397283 -0.004097378 0.003628509 0.004087740 -0.036744983 -0.045312677 0.007032786 -0.001708048 0.011122614 0.003105722 0.009384106 -0.005443488 -0.004835668 0.008738013 -0.011151233 -0.012828604 0.006075628 -0.008437216 -0.020449569 -0.000020871 0.007125320 0.027758912 0.006470402 -0.006234529 -0.002412729 0.016135967 0.023970602 0.016148373 -0.004406399 0.004211356 0.018742923 0.001523969 -0.008986372 -0.002741154 -0.003389422 0.013233170 0.003098305 0.003857017 -0.003067575 0.002486628 -0.001174361 -0.010655638 0.002959942 -0.000358058 0.006003499 -0.006099996 -0.004246867 0.005872432 0.000835254 0.002238932 -0.001361910 0.000461121 -0.001784940 -0.004422194 -0.003591461 -0.000107285 0.000661144 0.001251160 0.002058929 -0.005074817 0.001705170 -0.003294454 0.006561821 0.000221130 -0.002093866 0.002093239 -0.000384683 -0.005359826 0.000558868 0.000010854 0.002315880 -0.002340455 -0.003115797 0.001921630 -0.003123278 0.003945751 0.000622990 -0.003083087 0.003081156 -0.001223060 0.001804776 0.058249306 0.012815223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1646.83937999389 -1646.83942195840 -0.000041964518 -1646.83942136930 0.000000589107 -1646.83942210964 -0.000000740341 -1646.83942216657 -0.000000056930 -1646.83942217839 -0.000000011824 -1646.83942217948 -0.000000001089 -1646.83942217958 -0.000000000100 -1646.83942217961 -0.000000000025 -1646.83942218 9 1.640634884077e+03 -7.084019479224e+03 2.193209343969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700644 -100.691655 -18.751244 -14.057974 -14.049026 -10.021154 -9.972271 -9.965342 -9.962111 -9.956878 -9.954856 -9.949548 -9.925347 -9.914553 -9.913701 -9.911592 -9.911498 -9.908974 -9.906560 -9.179243 -9.170299 -7.005059 -6.996069 -6.991416 -6.991101 -6.982500 -6.982163 -0.966092 -0.907498 -0.877888 -0.786346 -0.775165 -0.772649 -0.740644 -0.702105 -0.690322 -0.677201 -0.667336 -0.643769 -0.603631 -0.592234 -0.577427 -0.549586 -0.523644 -0.510162 -0.495349 -0.473619 -0.464325 -0.447639 -0.437492 -0.429850 -0.419592 -0.405028 -0.402760 -0.395064 -0.391361 -0.381909 -0.375193 -0.370896 -0.368144 -0.366767 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0.773896 0.784727 0.798774 0.816714 0.832742 0.855132 0.861498 0.877635 0.892198 0.904531 0.910127 0.924687 0.932988 0.939731 0.948403 0.970463 0.979122 0.991022 1.026717 1.045732 1.050813 1.058714 1.078427 1.090213 1.098550 1.110356 1.125674 1.139948 1.153700 1.175714 1.180052 1.192027 1.236099 1.255926 1.268010 1.304965 1.341844 1.398653 1.453872 1.470577 1.508750 1.703738 5.893055 5.895609 5.902304 5.903993 5.911985 5.920594 8.658497 8.679062 22.288626 22.453522 22.469550 22.493235 22.541180 22.567883 22.579526 22.602498 22.607011 22.631895 22.652425 22.677987 22.749504 22.799466 31.492565 31.521391 41.555884 217.533771 217.556293 137.017136 137.017131 29.117556 22.046590 22.044528 15.956054 15.957559 15.957706 15.957560 15.957861 15.954152 15.953793 15.954416 15.955169 15.952475 15.955021 15.956597 15.955950 15.956237 21.398433 21.398379 20.479782 20.479764 20.497491 20.497934 20.497399 20.497878 2.351393 1.849831 2.062705 2.287416 2.387368 1.602346 1.615762 2.075425 1.916285 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29 30 31 32 33 34 35 Cl Cl O N N 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 H H H -0.006604 -0.000756 -0.214894 -0.151354 -0.471065 0.073481 0.199993 0.166659 0.194457 0.093599 -0.335787 -0.356612 -0.829397 -0.415664 -0.360350 -0.614752 -0.620779 -0.251742 -0.212381 0.312892 0.238300 0.277442 0.241641 0.281854 0.245482 0.235095 0.231489 0.240975 0.239979 0.262215 0.293953 0.268950 0.289576 0.227030 0.227075 0.00000 -10.02115 -9.97227 -9.96534 -9.96211 -9.95688 -9.95486 -9.94955 -9.92535 -9.91455 -9.91370 -9.91159 -9.91150 -9.90897 -9.90656 -9.17924 -9.17030 -7.00506 -6.99607 -6.99142 -6.99110 -6.98250 -6.98216 -0.96609 -0.90750 -0.87789 -0.78635 -0.77516 -0.77265 -0.74064 -0.70211 -0.69032 -0.67720 -0.66734 -0.64377 -0.60363 -0.59223 -0.57743 -0.54959 -0.52364 -0.51016 -0.49535 -0.47362 -0.46432 -0.44764 -0.43749 -0.42985 -0.41959 -0.40503 -0.40276 -0.39506 -0.39136 -0.38191 -0.37519 -0.37090 -0.36814 -0.36677 -0.35630 -0.35303 -0.34540 -0.34400 -0.33744 -0.32139 -0.30532 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74383 1.22404 0.97401 1.01217 1.08228 0.92844 1.78297 1.80243 1.80200 0.22927 0.22779 0.22780 0.66734 0.91407 0.90925 0.58978 0.98531 0.95634 0.74383 1.22404 0.97405 1.01218 1.08319 0.92721 1.80274 1.79358 1.79100 0.22772 0.22844 0.22861 0.91902 0.80190 0.76985 0.96926 0.81049 0.74068 1.13252 0.85919 0.96960 0.88009 1.29181 1.05544 1.02575 0.43555 0.37668 0.25323 1.15924 0.83102 0.81908 0.72962 0.94382 1.07178 1.04400 0.06695 0.32865 0.16373 1.15912 0.83111 0.82427 0.75042 0.97103 1.15084 1.00134 0.14563 0.44975 0.18973 1.17430 0.81396 0.75028 0.39434 0.86670 0.86789 0.85954 -0.03363 0.22908 -0.02743 1.17431 0.81387 0.74292 0.42422 0.89343 0.81412 0.89230 -0.09000 0.19556 -0.04469 1.17430 0.81387 0.74927 0.45183 0.91783 0.81675 0.89478 -0.09874 0.21902 -0.09809 1.17433 0.81393 0.76205 0.29985 0.86323 0.81906 0.91266 -0.03921 0.19280 -0.01660 1.17449 0.81390 0.78294 0.27604 0.89871 0.77182 0.83029 0.10450 0.16317 0.06587 1.17432 0.81423 0.73643 0.61635 0.77124 0.89079 0.97578 0.07694 0.06986 0.17733 1.17432 0.81421 0.73477 0.64165 0.98583 0.80154 0.85164 0.22893 0.01142 0.12846 1.17417 0.81431 0.71971 0.73739 0.93041 0.92350 0.88497 0.22616 0.22741 0.18140 1.17437 0.81403 0.74964 0.56308 0.91231 0.77012 0.93233 0.05576 0.24762 0.18982 1.17433 0.81416 0.74653 0.53211 0.90223 0.79886 0.93088 0.02522 0.25118 0.17448 1.17447 0.81407 0.73507 0.77735 0.70390 0.91379 0.96591 0.09620 0.13562 0.27724 1.17448 0.81408 0.73465 0.77951 0.97490 0.79624 0.81088 0.27396 0.08193 0.13761 1.17440 0.81416 0.75234 0.52767 0.92782 0.77704 0.90284 0.10584 0.24702 0.02123 1.17442 0.81417 0.75543 0.53345 0.93011 0.76393 0.90399 0.09670 0.23668 0.00432 0.48424 0.18321 0.51393 0.25774 0.50661 0.21730 0.51163 0.24378 0.51379 0.19914 0.50803 0.25178 0.50740 0.25735 0.51088 0.24968 0.51596 0.24831 0.51430 0.24779 0.51045 0.23002 0.50827 0.18228 0.51171 0.21685 0.50937 0.21429 0.51582 0.25978 0.51563 0.25913 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 Cl Cl O N N 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 H H H -0.059121 -0.047771 -0.279867 -0.157887 -0.473233 0.104962 0.183960 0.159169 0.217894 0.118278 -0.303278 -0.372780 -0.819413 -0.409079 -0.349967 -0.593622 -0.578231 -0.250357 -0.213205 0.332556 0.228338 0.276091 0.244585 0.287068 0.240189 0.235255 0.239438 0.235729 0.237908 0.259526 0.309447 0.271439 0.276345 0.224402 0.225233 0.00000 8.15903984e-01 -1.82499593e-01 -4.78669503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0738 -0.4639 -1.2167 2.4487 -133.8976 -137.9586 -123.2126 6.3185 7.2663 -11.6411 -2.2080 -6.2690 8.4770 6.3185 7.2663 -11.6411 324.5352 92.2911 27.8505 64.0563 -15.2807 -3.6911 95.7887 24.7836 26.4619 11.7305 -8089.1900 -2285.0125 -1221.0945 123.5927 57.2992 -247.0346 -428.6173 -0.4455 -377.8585 -1781.8643 -1461.0968 -596.8607 -191.7507 -66.6147 -60.0255 0 -1646.8394222 7.165E-9 4.757E-5 -1.6416236,-4.6608329,6.3024565,4.6976796,5.4023046,-8.6549022 C01 [X(C14H16Cl2N2O1)] 0.815904 -0.1824996 -0.4786695 @ -0.000047057 0.000007032 0.000011630 0.000000728 -0.000018508 -0.000030260 0.000019978 -0.000007671 -0.000142489 -0.000007024 0.000045218 -0.000058748 0.000023922 0.000085629 -0.000029325 0.000059828 -0.000065516 -0.000046297 -0.000133981 0.000057817 0.000049184 0.000007194 -0.000045568 0.000009276 -0.000019993 -0.000052748 -0.000046135 -0.000026815 -0.000016171 0.000247584 -0.000004652 0.000013531 -0.000026197 -0.000071966 -0.000151748 -0.000044751 0.000025450 0.000017858 0.000078911 0.000062781 -0.000004644 0.000022757 0.000066493 -0.000021219 -0.000028097 0.000043385 -0.000085775 0.000002916 0.000013676 0.000098901 -0.000024245 -0.000013461 0.000011057 -0.000064653 -0.000030241 -0.000019676 0.000068695 -0.000011569 0.000048719 0.000031304 0.000000765 0.000007993 0.000030070 -0.000014582 -0.000005908 -0.000004272 0.000018570 0.000023419 -0.000014573 0.000029988 0.000030449 0.000021626 -0.000009939 0.000026234 -0.000027390 0.000018642 -0.000007722 -0.000009212 -0.000011808 -0.000017768 -0.000013151 -0.000022280 0.000007296 -0.000011454 -0.000019030 0.000001060 0.000020933 0.000006511 0.000034814 0.000004084 0.000017766 0.000029792 -0.000005528 0.000016596 -0.000022897 0.000015122 -0.000010837 -0.000010251 0.000010007 0.000010263 0.000000770 0.000010095 0.000012697 0.000006198 -0.000007415 283.06859999999983 AuxInfo=1/0/N:13,18,19,14,15,16,17,11,12,7,8,9,6,10,1,2,5,4,3/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35ClClO1NNC3C3C3C3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s3s4s6;s4;s4;s7;s8;s9;s1s11;s2s12;s14;s15s18;s5;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000251131 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.06859999999983 0 1 AuxInfo=1/0/N:13,18,19,14,15,16,17,11,12,7,8,9,6,10,1,2,5,4,3/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35ClClO1NNC3C3C3C3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s3s4s6;s4;s4;s7;s8;s9;s1s11;s2s12;s14;s15s18;s5;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27766.inp" -scrdir="/scratch/" chk=000251131-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251131 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 35 35 16 14 14 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 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 (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| 0.000221 0.000062 0.061080 0.014783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.575641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.3358216810 238 544 238 78 78 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 35 35 35 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 0 283.06859999999983 AuxInfo=1/0/N:13,18,19,14,15,16,17,11,12,7,8,9,6,10,1,2,5,4,3/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35ClClO1NNC3C3C3C3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s3s4s6;s4;s4;s7;s8;s9;s1s11;s2s12;s14;s15s18;s5;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261159 0.000000 4.639805 6.040542 0.000000 4.143882 4.145535 2.331710 0.000000 7.214873 6.069135 2.800388 3.687109 0.000000 6.208528 5.225624 2.390282 2.499438 1.409102 0.000000 6.945832 5.392402 3.689316 3.266594 2.296664 1.410686 0.000000 8.274683 6.310967 4.556800 4.585371 2.277656 2.288084 1.449466 0.000000 8.394061 6.678881 4.124758 4.765778 1.389174 2.287550 2.337785 1.442073 0.000000 4.843554 5.032205 1.280481 1.404295 2.448854 1.482811 2.670141 3.758461 3.649579 0.000000 2.790530 4.831051 2.731555 1.488294 4.889926 3.831961 4.678120 5.997517 6.082522 2.459009 0.000000 5.134203 2.795001 3.660903 1.481929 4.229536 3.028068 3.369073 4.654497 5.064817 2.542852 2.535391 0.000000 6.752043 5.323974 4.526096 3.453452 3.767872 2.632092 1.507708 2.620713 3.791918 3.400339 4.739412 3.291066 0.000000 9.517958 7.176575 5.959100 5.879197 3.615515 3.694162 2.631943 1.421696 2.470167 5.149556 7.304453 5.784355 3.284423 0.000000 9.693632 7.789153 5.265696 6.131901 2.548305 3.676317 3.688932 2.499888 1.414082 4.965086 7.412881 6.411128 5.073150 2.888658 0.000000 1.887028 6.122619 3.193531 2.477495 5.496215 4.395317 5.063351 6.401607 6.600886 3.127407 1.536038 3.615823 4.907742 7.633142 7.937055 0.000000 5.787905 1.887148 4.224828 2.482720 4.736385 3.865783 4.429491 5.490825 5.638194 3.338822 3.155483 1.540821 4.629325 6.630168 6.844393 4.566718 0.000000 10.665360 8.201847 6.778599 7.010689 4.169715 4.653477 3.845109 2.434178 2.803147 6.129154 8.425832 6.971572 4.672657 1.406167 2.474551 8.795319 7.663257 0.000000 10.741138 8.472391 6.485856 7.114741 3.756369 4.643848 4.250733 2.828471 2.410612 6.050924 8.470343 7.235724 5.404334 2.468427 1.407836 8.925141 7.754065 1.429252 0.000000 7.154733 6.487225 2.532518 3.955953 1.019868 2.133109 3.257797 3.268731 2.168430 2.635980 4.940464 4.686176 4.680117 4.557967 2.951408 5.582667 5.004218 4.954275 4.307293 0.000000 2.928916 4.344386 3.774385 2.116562 5.723621 4.610629 5.317318 6.676868 6.864323 3.357297 1.103028 2.533071 5.191593 7.927152 8.209325 2.171923 2.917702 9.098886 9.219766 5.828651 0.000000 2.973266 5.280575 2.464338 2.137906 4.908451 4.112046 5.195940 6.384551 6.219110 2.646559 1.104049 3.250490 5.520810 7.760257 7.454095 2.166853 3.480021 8.764033 8.629332 4.731775 1.797559 0.000000 4.912132 2.926298 4.452148 2.124528 5.219868 3.927115 4.048536 5.402540 5.987343 3.389339 2.727687 1.104676 3.559922 6.417660 7.357414 3.561080 2.179353 7.690493 8.094284 5.712092 2.392780 3.646892 0.000000 6.024681 2.966436 3.964995 2.126373 3.791199 2.607677 2.577562 3.779846 4.369487 2.708737 3.454294 1.097337 2.500038 4.802134 5.694962 4.355620 2.160343 6.008327 6.380573 4.444929 3.593880 4.143793 1.781606 0.000000 7.354327 6.372817 5.238017 4.414001 4.349608 3.393045 2.154047 2.832705 4.128581 4.241708 5.607822 4.367381 1.105368 3.111904 5.265601 5.540936 5.732455 4.477377 5.380641 5.278413 6.105525 6.396794 4.543374 3.600710 0.000000 7.315689 4.750783 5.281941 3.872230 4.384731 3.300080 2.184911 3.084294 4.316256 4.058094 5.179798 3.259699 1.108396 3.517453 5.525614 5.531603 4.452001 4.894945 5.737948 5.321682 5.432018 6.004775 3.410351 2.321044 1.776392 0.000000 5.735523 5.210568 4.162406 2.836832 4.142029 2.814662 2.175186 3.509542 4.479996 3.074927 3.922875 2.852445 1.103057 4.328088 5.838001 3.933153 4.349928 5.693840 6.323521 4.917139 4.346673 4.807690 2.922119 2.402082 1.781128 1.788762 0.000000 9.690867 7.245124 6.554321 6.157447 4.471353 4.259484 2.970034 2.193719 3.471609 5.630965 7.568816 5.919842 3.091466 1.095724 3.984330 7.811837 6.880963 2.177511 3.462565 5.457683 8.103073 8.156627 6.385625 4.895424 2.696626 3.148721 4.168667 0.000000 9.986926 8.282672 5.404852 6.572562 2.898169 4.228161 4.532323 3.497611 2.196557 5.327004 7.747442 6.960446 5.984286 3.983844 1.095204 8.322151 7.238478 3.470022 2.183827 2.922500 8.578908 7.633332 7.968406 6.357517 6.242066 6.467254 6.657574 5.079494 0.000000 2.431491 6.101874 3.911971 2.759543 5.828891 4.582882 4.947469 6.341429 6.775849 3.555010 2.203653 3.594743 4.471011 7.449215 8.152660 1.099896 4.775604 8.700405 9.004834 6.090732 2.543116 3.101098 3.282618 4.216628 5.010169 5.040557 3.402326 7.475214 8.665520 0.000000 2.431513 6.812006 2.695055 2.807941 5.082197 4.141469 4.891504 6.106219 6.182795 2.937924 2.194515 4.161676 4.930926 7.349381 7.449977 1.098232 5.145737 8.424121 8.465357 5.088825 3.095566 2.491439 4.312211 4.739874 5.450548 5.726306 4.056439 7.615529 7.779715 1.817002 0.000000 5.277769 2.426975 4.418632 2.782372 5.458619 4.607698 5.320247 6.439304 6.496681 3.770395 2.901066 2.217759 5.485697 7.637020 7.701925 4.379620 1.100043 8.668457 8.694998 5.573510 2.427841 3.066912 2.570211 3.101347 6.572413 5.386727 5.043264 7.902825 8.010478 4.716300 5.063753 0.000000 6.380064 2.432727 3.990077 2.815177 4.126322 3.551675 4.273133 5.116236 5.031837 3.210112 3.648953 2.202529 4.813956 6.287632 6.121793 5.086768 1.100071 7.170856 7.097695 4.302958 3.666831 3.728748 3.104601 2.492169 5.906580 4.703490 4.722022 6.691867 6.414212 5.425695 5.475908 1.810536 0.000000 11.629714 8.980276 7.849393 7.997024 5.264231 5.695843 4.778710 3.431171 3.898246 7.172183 9.422417 7.878848 5.407954 2.170459 3.453638 9.751960 8.586151 1.095403 2.182945 6.045237 10.063640 9.806128 8.533407 6.872766 5.072433 5.528786 6.463791 2.507509 4.358399 9.587912 9.394373 9.617555 8.125617 0.000000 11.749918 9.409636 7.403958 8.155615 4.688988 5.681741 5.345040 3.923910 3.408945 7.054681 9.491341 8.284501 6.490068 3.449913 2.166799 9.954956 8.727824 2.184422 1.095678 5.106277 10.253662 9.594647 9.162569 7.435982 6.424671 6.798967 7.415596 4.353105 2.508915 10.066033 9.457776 9.659615 8.013200 2.496599 0.000000 C14H16Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:13,18,19,14,15,16,17,11,12,7,8,9,6,10,1,2,5,4,3/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:35ClClO1NNC3C3C3C3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s3s4s6;s4;s4;s7;s8;s9;s1s11;s2s12;s14;s15s18;s5;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3949970 0.1561314 0.1273695 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= 11935 NPrTT= 59098 LenC2= 10249 LenP2D= 32371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 219 220 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1646.52927802105 -1646.43594388565 0.093334135398 -1646.68969385880 -0.253749973155 -1646.75744283984 -0.067748981039 -1646.82648960658 -0.069046766739 -1646.83678029751 -0.010290690927 -1646.83908169641 -0.002301398907 -1646.83942043486 -0.000338738448 -1646.83944070778 -0.000020272914 -1646.83936881469 0.000071893088 -1646.83936964055 -0.000000825866 -1646.83936944754 0.000000193012 -1646.83937160584 -0.000002158298 -1646.83937194808 -0.000000342239 -1646.83937195212 -0.000000004040 -1646.83937195234 -0.000000000219 -1646.83937195229 0.000000000046 -1646.83937195234 -0.000000000051 -1646.83937195 18 1.640635158383e+03 -7.084020019129e+03 2.193209667113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 6.34D+02 1.57D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.25D+02 2.08D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.95D-01 7.16D-02. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.48D-04 1.15D-03. 74 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.49D-08 3.09D-05. 10 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 7.40D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.68D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.986 2.229 148.496 6.004 23.209 156.454 499.967 18.668 253.932 33.955 87.296 332.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3642.700S Fri Feb 9 15:25:56 2018 -100.70064 -100.69167 -18.75124 -14.05795 -14.04903 -10.02115 -9.97226 -9.96534 -9.96212 -9.95688 -9.95485 -9.94954 -9.92534 -9.91455 -9.91369 -9.91158 -9.91149 -9.90897 -9.90655 -9.17924 -9.17031 -7.00505 -6.99608 -6.99141 -6.99109 -6.98251 -6.98218 -0.96609 -0.90750 -0.87788 -0.78634 -0.77517 -0.77264 -0.74064 -0.70210 -0.69032 -0.67720 -0.66733 -0.64377 -0.60363 -0.59223 -0.57743 -0.54958 -0.52364 -0.51016 -0.49535 -0.47361 -0.46432 -0.44763 -0.43749 -0.42985 -0.41959 -0.40503 -0.40276 -0.39506 -0.39136 -0.38191 -0.37519 -0.37089 -0.36814 -0.36676 -0.35630 -0.35303 -0.34540 -0.34399 -0.33744 -0.32139 -0.30531 -0.30059 -0.27049 -0.26483 -0.26071 -0.25605 -0.25372 -0.23244 -0.22500 -0.20841 -0.19284 -0.08442 -0.04606 -0.03469 -0.02410 -0.01786 0.02838 0.05575 0.06441 0.07178 0.08100 0.08372 0.09570 0.10408 0.10706 0.11043 0.11292 0.11723 0.12572 0.12838 0.13490 0.14455 0.14761 0.15400 0.16272 0.16608 0.17199 0.18277 0.18942 0.19125 0.20088 0.20452 0.21050 0.21646 0.21809 0.23304 0.24035 0.24608 0.25475 0.26872 0.27361 0.28016 0.28565 0.29060 0.30252 0.30565 0.31852 0.32704 0.32949 0.33516 0.33743 0.35299 0.35775 0.36248 0.36370 0.37064 0.37602 0.37807 0.39277 0.39412 0.39646 0.40318 0.40626 0.41013 0.42785 0.43799 0.45052 0.45902 0.46116 0.47452 0.48560 0.49875 0.51340 0.52187 0.53774 0.55323 0.57747 0.59176 0.59477 0.60455 0.61129 0.61453 0.62483 0.63941 0.66737 0.67887 0.69420 0.69714 0.70497 0.71294 0.72226 0.73404 0.77389 0.78477 0.79884 0.81673 0.83276 0.85514 0.86152 0.87765 0.89220 0.90452 0.91013 0.92470 0.93299 0.93974 0.94842 0.97047 0.97912 0.99106 1.02671 1.04578 1.05081 1.05874 1.07845 1.09022 1.09856 1.11038 1.12568 1.14000 1.15371 1.17572 1.18011 1.19203 1.23617 1.25596 1.26800 1.30497 1.34186 1.39871 1.45386 1.47061 1.50875 1.70374 5.89306 5.89558 5.90229 5.90396 5.91202 5.92059 8.65850 8.67904 22.28863 22.45352 22.46955 22.49323 22.54119 22.56789 22.57953 22.60250 22.60701 22.63190 22.65243 22.67800 22.74951 22.79947 31.49258 31.52139 41.55589 217.53378 217.55628 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 Cl Cl O N N 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 H H H -0.059144 -0.047778 -0.279878 -0.158039 -0.473263 0.104952 0.183995 0.159288 0.217875 0.118475 -0.303193 -0.372760 -0.819344 -0.409109 -0.350068 -0.593578 -0.578163 -0.250409 -0.213154 0.332565 0.228306 0.276080 0.244557 0.287039 0.240164 0.235238 0.239405 0.235746 0.237912 0.259501 0.309396 0.271422 0.276319 0.224438 0.225207 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 Cl Cl O N N C C C C C C C C C C C C C C -0.059144 -0.047778 -0.279878 -0.158039 -0.140698 0.104952 0.183995 0.159288 0.217875 0.118475 0.201194 0.158836 -0.104536 -0.173363 -0.112156 -0.024681 -0.030422 -0.025971 0.012053 0.00000 8.00492784e-01 4.32249929e-01 3.16596610e-01 2.93986049e+02 2.22929882e+00 1.48495943e+02 6.00429405e+00 2.32091885e+01 1.56454187e+02 -6.1450 -4.3153 0.0018 0.0025 0.0029 3.0318 23.2352 28.7195 36.5464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1917 28.6858 36.5316 53.5068 63.4128 77.4750 95.5060 100.3606 134.9983 158.8119 187.0937 193.0243 215.2323 224.4371 250.8221 253.8468 278.8336 323.5209 332.2452 382.1880 424.3708 451.4977 461.1229 531.1345 557.4691 573.7459 577.5684 593.1890 632.6052 663.4272 691.3683 707.3838 715.2122 748.5909 756.5160 762.4276 779.3670 784.8191 791.8121 854.1733 882.8748 925.5147 938.7696 976.1520 998.9807 1006.9854 1018.0192 1035.8702 1042.3966 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