Gaussian 09 GINC-KIMIK2025 CBGUSER 000269141 EM64L-G09RevD.01 28-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 289.09459999999984 0 1 AuxInfo=1/0/N:14,15,16,11,18,19,12,13,5,7,9,10,4,20,6,8,17,2,1,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33ClClN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s6;s5;s4;s8s11;s9;s9;s10;s10;s1s3s13;s15;s16;s2s18s19;s5;s5;s7;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22408.inp" -scrdir="/scratch/" chk=000269141.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 000269141 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 35 35 14 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 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 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 17 20 8 17 5 7 11 10 21 22 7 8 9 23 12 13 14 15 16 12 24 25 17 26 27 28 29 18 30 19 31 20 32 20 33 1.7286 1.7262 1.3932 1.3266 1.5057 1.3772 1.432 1.5059 1.1134 1.1131 1.4273 1.4241 1.4428 1.089 1.434 1.3789 1.4908 1.4033 1.4053 1.3689 1.0913 1.0927 1.4273 1.0883 1.1009 1.0996 1.1009 1.3978 1.0892 1.3957 1.0903 1.3959 1.0898 1.3975 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 4 4 4 10 10 21 7 7 8 4 4 6 3 3 6 6 6 13 5 5 15 4 4 12 8 8 11 9 9 17 9 9 9 27 27 28 10 10 18 10 10 19 1 1 3 15 15 20 16 16 20 2 2 18 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 7 11 11 10 21 22 21 22 22 8 9 9 6 23 23 6 12 12 13 14 14 15 16 16 12 24 24 11 25 25 17 26 26 27 28 29 28 29 29 18 30 30 19 31 31 3 13 13 20 32 32 20 33 33 18 19 19 117.2163 121.0807 118.7 120.2146 112.606 108.6679 111.0852 110.9668 108.6344 104.5939 118.3902 123.4945 118.1154 120.8365 120.5191 118.6443 122.1965 117.6799 120.1236 119.0205 120.454 120.5255 120.1701 120.0479 119.7743 120.6292 118.575 120.7944 119.8053 118.102 122.0927 118.4513 122.059 119.4897 111.4118 112.7626 111.3995 106.7293 107.4868 106.7352 120.3599 120.2901 119.35 120.4082 119.8061 119.7839 117.6272 117.3728 125.0 118.7637 120.6213 120.615 118.7285 120.707 120.5645 119.0367 118.9982 121.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 7 7 7 11 11 11 5 5 11 11 5 5 7 7 4 4 21 21 22 22 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 14 14 6 6 6 13 13 13 5 5 16 16 5 5 15 15 4 4 24 24 9 9 26 26 10 10 30 30 10 10 31 31 15 15 32 32 16 16 33 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 17 17 5 5 5 5 5 5 7 7 7 7 11 11 11 11 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 12 1 13 10 21 22 10 21 22 6 23 6 23 12 24 12 24 15 16 15 16 15 16 4 23 4 23 3 12 3 12 13 14 13 14 11 25 11 25 17 26 17 26 27 28 29 27 28 29 18 30 18 30 19 31 19 31 8 25 8 25 1 3 1 3 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 18 -0.0421 179.9259 -179.9983 0.0077 122.139 -114.507 0.0319 -58.6501 64.7039 179.2428 178.9048 -1.0238 -0.2942 179.7772 -179.0132 1.4276 0.2047 -179.3544 127.7205 -53.2902 5.6566 -175.3541 -108.7984 70.1909 0.1472 -179.9228 -179.8411 0.0889 -179.9439 0.0888 0.045 -179.9223 179.9754 -0.0208 -0.0129 179.9909 179.8546 -0.212 -0.1766 179.7567 -0.0189 179.9932 179.9773 -0.0106 59.731 179.7206 -60.291 -120.2651 -0.2756 119.7129 178.8194 -1.1612 -0.1726 179.8468 -178.9169 1.5737 0.0764 -179.4329 0.0318 -179.8988 179.5811 -0.3495 -179.9711 0.0229 0.0171 -179.9889 0.1034 -179.9521 -179.9158 0.0287 0.0857 -179.8213 179.5951 -0.3119 -179.9685 0.0634 0.087 -179.8811 179.8742 -0.1577 -0.2186 179.7495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 59797 LenC2= 9937 LenP2D= 31725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.20D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00689 0.00880 0.01458 0.01485 0.01499 0.01650 0.01701 0.01735 0.01886 0.01935 0.02004 0.02016 0.02042 0.02072 0.02076 0.02088 0.02111 0.02126 0.02131 0.02133 0.02134 0.02141 0.02196 0.02216 0.02474 0.04638 0.06484 0.07248 0.07281 0.10399 0.13429 0.13949 0.15977 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16082 0.16352 0.16576 0.20865 0.22006 0.22514 0.23118 0.23554 0.23834 0.24576 0.24654 0.24958 0.24992 0.25000 0.25011 0.25120 0.25370 0.27141 0.31783 0.32230 0.32272 0.32454 0.32840 0.33512 0.33588 0.33623 0.33762 0.34507 0.34670 0.34783 0.34823 0.34871 0.34914 0.34959 0.35291 0.36896 0.38500 0.38941 0.40087 0.41199 0.41669 0.41758 0.42113 0.45092 0.45255 0.45941 0.46141 0.47800 0.48174 0.49658 0.51015 0.57990 RFO step: Lambda=-1.45007428D-07. 1 2 3 0.00172981 0.00000141 0.00000000 0.00000086 0.00000022 0.00000022 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 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 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 3.47138 3.44961 2.63066 2.49132 2.88332 2.64705 2.71264 2.88877 2.09461 2.09432 2.70522 2.73603 2.73679 2.07177 2.70011 2.64514 2.86084 2.67755 2.68155 2.63554 2.07134 2.06718 2.69949 2.06466 2.09049 2.08277 2.09033 2.67198 2.07239 2.66787 2.07119 2.65857 2.06686 2.66195 2.06709 2.04387 2.11316 2.09361 2.07609 2.00732 1.90474 1.89723 1.89293 1.90557 1.84962 2.06771 2.15338 2.06209 2.12326 2.07877 2.08116 2.13317 2.06471 2.08530 2.06086 2.11714 2.10518 2.10475 2.11139 2.06660 2.11307 2.07682 2.09328 2.10093 2.05351 2.12875 2.06987 2.11874 2.09458 1.94232 1.93968 1.94194 1.88381 1.86939 1.88372 2.11769 2.08985 2.07564 2.11518 2.08843 2.07955 2.05029 2.03638 2.19651 2.06995 2.10998 2.10325 2.07263 2.10930 2.10126 2.07972 2.07917 2.12430 0.00100 3.14135 3.14042 0.00010 2.24534 -1.90651 0.10327 -0.92394 1.20740 -3.06601 3.10912 -0.02879 -0.00506 3.14022 -3.10831 0.03843 0.00618 -3.13027 2.35921 -0.81483 0.22153 -2.95252 -1.78637 1.32277 0.00076 3.13866 -3.13851 -0.00061 -3.14027 0.00257 -0.00088 -3.14122 3.13895 -0.00202 -0.00032 -3.14129 3.14130 -0.00009 -0.00150 3.14030 0.00132 -3.14012 -3.14089 0.00086 1.04443 -3.13865 -1.03893 -2.09653 0.00358 2.10330 3.10369 -0.03706 -0.00627 3.13617 -3.10378 0.04603 0.00605 -3.12732 -0.00291 3.13847 3.13349 -0.00831 3.14156 -0.00129 -0.00019 3.14015 0.00203 3.14132 -3.14041 -0.00111 -0.00160 -3.14139 3.13181 -0.00798 3.14050 0.00264 0.00120 -3.13666 -3.14071 -0.00285 -0.00091 3.13695 -0.00010 0.00002 -0.00003 0.00014 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00031 0.00007 0.00017 0.00001 0.00002 0.00004 0.00003 0.00000 0.00001 0.00003 -0.00010 0.00010 0.00003 0.00010 0.00001 -0.00001 0.00004 0.00003 0.00009 0.00002 -0.00003 0.00000 0.00007 0.00003 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00009 0.00007 0.00006 0.00007 0.00007 0.00008 -0.00004 -0.00004 0.00024 -0.00002 -0.00020 -0.00007 -0.00003 0.00005 0.00002 0.00003 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00002 -0.00004 -0.00003 0.00000 0.00003 0.00010 0.00006 -0.00017 -0.00004 -0.00010 0.00013 0.00004 -0.00013 0.00009 0.00018 0.00001 -0.00019 0.00000 -0.00010 0.00000 0.00006 -0.00001 0.00005 0.00006 -0.00007 0.00000 0.00006 0.00000 -0.00006 0.00011 0.00012 -0.00023 0.00020 -0.00004 -0.00016 0.00019 -0.00005 -0.00014 0.00015 0.00019 -0.00034 -0.00006 0.00007 0.00014 -0.00006 0.00067 0.00074 0.00069 0.00063 0.00070 0.00065 0.00007 -0.00008 0.00011 -0.00004 0.00000 0.00011 -0.00004 0.00007 0.00088 0.00074 0.00079 0.00064 0.00077 0.00063 -0.00011 0.00003 -0.00009 0.00006 0.00018 0.00005 0.00016 0.00003 -0.00016 -0.00007 -0.00013 -0.00004 -0.00011 -0.00015 0.00002 -0.00003 0.00003 0.00003 -0.00006 -0.00007 0.00010 0.00011 0.00011 0.00020 0.00020 0.00020 0.00007 -0.00015 0.00021 -0.00001 0.00000 0.00013 -0.00014 -0.00001 -0.00002 0.00002 -0.00013 -0.00009 -0.00013 0.00007 -0.00012 0.00008 -0.00018 -0.00009 0.00004 0.00013 0.00003 0.00001 -0.00010 -0.00012 0.00025 0.00007 0.00016 -0.00002 -0.00018 0.00000 -0.00015 0.00003 -0.00020 0.00006 -0.00015 0.00012 0.00004 0.00005 0.00000 -0.00005 -0.00002 -0.00002 -0.00007 0.00013 -0.00008 0.00001 -0.00002 0.00001 0.00008 0.00004 0.00002 -0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00007 0.00003 -0.00004 0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00014 -0.00015 0.00016 -0.00001 0.00001 -0.00003 0.00005 -0.00005 -0.00007 0.00008 0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00012 -0.00008 -0.00004 -0.00009 0.00011 -0.00002 -0.00011 0.00011 0.00000 0.00003 0.00008 -0.00010 0.00001 -0.00002 0.00001 0.00008 -0.00012 0.00004 -0.00006 -0.00001 -0.00007 0.00008 -0.00001 0.00008 0.00001 0.00005 -0.00006 0.00000 0.00007 -0.00007 -0.00016 0.00013 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00006 0.00006 -0.00001 0.00001 0.00000 0.00007 0.00031 0.00073 -0.00054 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-0.00014 -0.00011 -0.00009 0.00014 0.00004 0.00001 -0.00005 0.00004 -0.00005 0.00001 0.00018 -0.00010 -0.00008 -0.00013 0.00011 0.00002 -0.00001 0.00018 -0.00017 -0.00001 -0.00002 0.00003 0.00006 -0.00015 0.00009 0.00026 -0.00011 -0.00014 -0.00006 -0.00011 -0.00006 0.00013 -0.00001 0.00013 0.00007 -0.00002 -0.00006 0.00006 0.00007 -0.00013 -0.00005 0.00025 -0.00020 0.00018 -0.00007 -0.00011 0.00018 -0.00011 -0.00008 0.00014 0.00019 -0.00033 0.00001 0.00038 0.00088 -0.00060 0.00100 0.00100 0.00106 0.00084 0.00084 0.00090 -0.00013 -0.00019 0.00003 -0.00003 0.00018 0.00020 0.00002 0.00004 0.00203 0.00176 0.00200 0.00174 0.00195 0.00168 0.00000 0.00006 -0.00013 -0.00007 0.00030 -0.00008 0.00042 0.00005 -0.00016 -0.00012 -0.00029 -0.00025 -0.00023 -0.00026 0.00013 0.00010 -0.00023 -0.00023 -0.00026 -0.00026 0.00048 0.00054 0.00058 0.00052 0.00057 0.00062 -0.00027 -0.00033 -0.00001 -0.00008 0.00030 0.00030 0.00004 0.00004 -0.00010 -0.00007 -0.00012 -0.00009 -0.00074 0.00073 -0.00074 0.00073 -0.00003 -0.00010 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 0.00004 0.00015 0.00012 -0.00005 -0.00002 -0.00005 -0.00002 3.47073 3.44936 2.63058 2.49161 2.88336 2.64712 2.71268 2.88875 2.09459 2.09431 2.70518 2.73607 2.73681 2.07181 2.70020 2.64516 2.86092 2.67763 2.68160 2.63558 2.07136 2.06719 2.69948 2.06473 2.09051 2.08276 2.09033 2.67189 2.07243 2.66784 2.07121 2.65870 2.06692 2.66205 2.06715 2.04380 2.11309 2.09373 2.07604 2.00757 1.90469 1.89709 1.89282 1.90547 1.84976 2.06775 2.15338 2.06205 2.12330 2.07872 2.08116 2.13335 2.06461 2.08522 2.06074 2.11725 2.10520 2.10474 2.11157 2.06643 2.11306 2.07680 2.09331 2.10098 2.05335 2.12885 2.07012 2.11862 2.09444 1.94226 1.93957 1.94188 1.88395 1.86937 1.88385 2.11777 2.08984 2.07558 2.11524 2.08850 2.07942 2.05024 2.03663 2.19632 2.07014 2.10990 2.10314 2.07281 2.10919 2.10118 2.07985 2.07936 2.12397 0.00100 -3.14145 3.14130 -0.00050 2.24635 -1.90551 0.10433 -0.92309 1.20823 -3.06511 3.10899 -0.02898 -0.00503 3.14019 -3.10813 0.03863 0.00621 -3.13022 2.36124 -0.81307 0.22353 -2.95078 -1.78442 1.32445 0.00076 3.13872 -3.13864 -0.00068 -3.13998 0.00249 -0.00046 -3.14117 3.13880 -0.00214 -0.00061 -3.14155 3.14107 -0.00035 -0.00137 3.14040 0.00109 -3.14034 -3.14116 0.00060 1.04491 -3.13812 -1.03835 -2.09601 0.00415 2.10392 3.10342 -0.03739 -0.00629 3.13609 -3.10349 0.04633 0.00609 -3.12728 -0.00302 3.13840 3.13337 -0.00841 3.14082 -0.00056 -0.00093 3.14087 0.00200 3.14122 -3.14036 -0.00115 -0.00163 -3.14141 3.13179 -0.00800 3.14057 0.00269 0.00135 -3.13654 -3.14076 -0.00287 -0.00097 3.13692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000019 0.006833 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436711e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 17 20 8 17 5 7 11 10 21 22 7 8 9 23 12 13 14 15 16 12 24 25 17 26 27 28 29 18 30 19 31 20 32 20 33 1.837 1.8255 1.3921 1.3183 1.5258 1.4008 1.4355 1.5287 1.1084 1.1083 1.4315 1.4478 1.4482 1.0963 1.4288 1.3997 1.5139 1.4169 1.419 1.3947 1.0961 1.0939 1.4285 1.0926 1.1062 1.1022 1.1062 1.414 1.0967 1.4118 1.096 1.4069 1.0937 1.4086 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 7 4 4 4 10 10 21 7 7 8 4 4 6 3 3 6 6 6 13 5 5 15 4 4 12 8 8 11 9 9 17 9 9 9 27 27 28 10 10 18 10 10 19 1 1 3 15 15 20 16 16 20 2 2 18 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 7 11 11 10 21 22 21 22 22 8 9 9 6 23 23 6 12 12 13 14 14 15 16 16 12 24 24 11 25 25 17 26 26 27 28 29 28 29 29 18 30 30 19 31 31 3 13 13 20 32 32 20 33 33 18 19 19 117.105 121.0753 119.9551 118.9509 115.011 109.1334 108.7032 108.457 109.1809 105.9757 118.4713 123.3793 118.1492 121.6537 119.1045 119.2415 122.2215 118.2994 119.479 118.0787 121.3034 120.6179 120.5936 120.9737 118.4075 121.07 118.9932 119.9362 120.3742 117.6572 121.9687 118.5945 121.3947 120.0108 111.2867 111.1357 111.265 107.9346 107.108 107.9293 121.3349 119.7398 118.9253 121.1907 119.658 119.1497 117.4729 116.6761 125.851 118.5997 120.8927 120.5075 118.7529 120.8538 120.3932 119.159 119.1274 121.7133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 7 7 7 11 11 11 5 5 11 11 5 5 7 7 4 4 21 21 22 22 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 6 6 14 14 6 6 6 13 13 13 5 5 16 16 5 5 15 15 4 4 24 24 9 9 26 26 10 10 30 30 10 10 31 31 15 15 32 32 16 16 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 17 17 5 5 5 5 5 5 7 7 7 7 11 11 11 11 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 12 1 13 10 21 22 10 21 22 6 23 6 23 12 24 12 24 15 16 15 16 15 16 4 23 4 23 3 12 3 12 13 14 13 14 11 25 11 25 17 26 17 26 27 28 29 27 28 29 18 30 18 30 19 31 19 31 8 25 8 25 1 3 1 3 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 0.0571 -180.0139 179.9328 0.0056 128.6487 -109.2349 5.9168 -52.9377 69.1787 -175.6695 178.1392 -1.6495 -0.29 179.9212 -178.093 2.2016 0.3543 -179.3511 135.173 -46.6863 12.6925 -169.1669 -102.3514 75.7892 0.0435 179.832 -179.8234 -0.0349 -179.9244 0.1474 -0.0505 -179.9786 179.8487 -0.1157 -0.0185 -179.9829 179.9832 -0.0052 -0.0858 179.9257 0.0755 -179.9154 -179.9599 0.0493 59.8415 -179.8316 -59.5261 -120.122 0.2049 120.5104 177.8282 -2.1231 -0.3593 179.6894 -177.8337 2.6372 0.3466 -179.1824 -0.1668 179.8211 179.5358 -0.4762 179.9983 -0.0739 -0.0107 179.9171 0.1163 179.9844 -179.932 -0.0639 -0.0919 -179.9884 179.4395 -0.457 179.9374 0.1513 0.0688 -179.7173 -179.9494 -0.1633 -0.0524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.09459999999984 AuxInfo=1/0/N:14,15,16,11,18,19,12,13,5,7,9,10,4,20,6,8,17,2,1,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33ClClN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s6;s5;s4;s8s11;s9;s9;s10;s10;s1s3s13;s15;s16;s2s18s19;s5;s5;s7;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.124275 0.000000 2.621967 9.761695 0.000000 6.667004 6.746609 4.203670 0.000000 8.162687 6.010698 5.708217 1.505714 0.000000 4.487305 8.662041 2.466466 2.439065 3.828174 0.000000 5.912047 7.729509 3.744613 1.377155 2.510917 1.427344 0.000000 3.914423 8.666278 1.393194 2.811276 4.316454 1.424123 2.449171 0.000000 3.979584 9.825867 2.847900 3.777988 5.039050 1.442786 2.528215 2.458924 0.000000 8.932195 4.504971 6.430392 2.505614 1.505901 4.788736 3.589323 5.086915 6.031772 0.000000 6.286590 6.766224 3.672925 1.432023 2.527607 2.829481 2.435599 2.425211 4.271044 3.062496 0.000000 5.037283 7.757152 2.419401 2.433510 3.792042 2.476758 2.822510 1.434008 3.779934 4.351408 1.368885 0.000000 2.700731 10.779380 2.443163 4.869895 6.242803 2.431746 3.761390 2.783306 1.378931 7.172318 5.050663 4.217177 0.000000 5.189874 10.192049 4.338709 4.364659 5.311779 2.546497 2.987607 3.833023 1.490839 6.355353 5.223336 5.022812 2.492466 0.000000 10.053027 3.990558 7.480881 3.640210 2.522092 6.028984 4.857138 6.167710 7.331192 1.403269 3.889774 5.215529 8.437800 7.695786 0.000000 8.779376 3.989162 6.416298 3.027417 2.522266 4.836167 3.797182 5.165262 5.950894 1.405280 3.548609 4.597503 7.036259 6.244834 2.429504 0.000000 1.728607 10.693425 1.326599 4.980379 6.464549 2.758841 4.183494 2.321942 2.411193 7.282758 4.746061 3.620567 1.427279 3.791792 8.441077 7.180693 0.000000 10.937375 2.695818 8.389434 4.803867 3.808737 7.084438 5.983019 7.140535 8.372810 2.430148 4.906476 6.136417 9.433308 8.753131 1.397757 2.807613 9.379254 0.000000 9.770526 2.696668 7.447907 4.353472 3.807625 6.093702 5.153125 6.287702 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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 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 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 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 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 0.74382 1.22403 0.97459 1.00955 1.09177 0.91197 1.78839 1.80301 1.79735 0.22797 0.22705 0.22758 0.74582 0.92966 0.85663 0.63530 0.94828 0.84110 0.74381 1.22405 0.97425 1.01011 1.08615 0.92495 1.79037 1.80302 1.79569 0.22792 0.22717 0.22773 0.77041 0.92846 0.83546 0.68279 0.95474 0.80471 1.15971 0.83033 0.88344 0.74369 0.91252 1.03269 0.99344 -0.08571 0.20981 0.25665 1.17437 0.81387 0.75658 0.38366 0.89418 0.86881 0.83471 -0.09504 -0.15781 -0.03877 1.17418 0.81409 0.71735 0.74414 0.87553 0.93808 0.89698 0.10581 0.32763 0.17057 1.17428 0.81374 0.75086 0.45139 0.90692 0.87205 0.85468 -0.05163 -0.04705 0.00044 1.17430 0.81385 0.74472 0.60469 0.90117 0.88926 0.85532 0.19073 0.23837 0.24398 1.17436 0.81380 0.76284 0.42087 0.86192 0.88925 0.83678 0.06066 0.09437 0.17680 1.17440 0.81388 0.76287 0.34436 0.90358 0.85356 0.82799 -0.10167 -0.02777 0.05390 1.17437 0.81397 0.75670 0.36702 0.88208 0.86951 0.84756 -0.07129 -0.13861 -0.05036 1.17436 0.81396 0.75278 0.55311 0.92376 0.86972 0.83716 0.13332 0.17044 0.12384 1.17437 0.81397 0.75522 0.54588 0.90082 0.87081 0.85204 0.04054 0.18602 0.18451 1.17433 0.81399 0.75002 0.53351 0.92747 0.87056 0.84192 0.15982 0.15020 0.10006 1.17414 0.81428 0.72265 0.73165 0.94220 0.90237 0.91034 0.25769 0.18453 0.18904 1.17437 0.81402 0.75267 0.54587 0.88913 0.88010 0.85931 0.10583 0.21415 0.21996 1.17435 0.81400 0.75240 0.54073 0.90573 0.87611 0.84927 0.15038 0.18922 0.11193 1.17435 0.81406 0.76296 0.57105 0.83356 0.89526 0.84940 0.00740 0.24450 0.19141 1.17435 0.81405 0.75233 0.50836 0.91371 0.87186 0.84599 0.15909 0.10216 0.05837 1.17435 0.81405 0.75258 0.51295 0.88276 0.87765 0.87144 -0.01025 0.14187 0.19256 1.17438 0.81398 0.75417 0.61523 0.82999 0.92214 0.84578 0.01390 0.10053 0.09588 0.50855 0.26228 0.50911 0.25794 0.52040 0.22142 0.51672 0.23122 0.51226 0.21989 0.51390 0.22593 0.50894 0.24885 0.51159 0.24826 0.50905 0.25016 0.51885 0.23655 0.51724 0.23371 0.51437 0.23010 0.51409 0.23056 -1.1146 -1.8475 -4.0716 4.6080 -150.1798 -120.0986 -131.0737 -13.9663 -4.5487 -0.2903 -16.3958 13.6854 2.7103 -13.9663 -4.5487 -0.2903 49.0681 10.5367 -104.5371 4.7111 -12.2528 -102.3438 1.7994 -2.3434 -35.9411 17.3511 -12403.5389 -951.9598 -1301.1454 110.6207 53.2060 370.5277 -80.6922 57.2503 -96.1074 -1995.9500 -2276.7480 -361.6153 -73.5761 4.8107 133.6412 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 0 289.09459999999984 AuxInfo=1/0/N:14,15,16,11,18,19,12,13,5,7,9,10,4,20,6,8,17,2,1,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33ClClN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s6;s5;s4;s8s11;s9;s9;s10;s10;s1s3s13;s15;s16;s2s18s19;s5;s5;s7;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.657927 0.000000 2.710531 10.152261 0.000000 6.809371 6.984712 4.249411 0.000000 8.323237 6.177893 5.774237 1.525786 0.000000 4.601841 9.042730 2.486662 2.473067 3.875174 0.000000 6.030388 8.063903 3.766437 1.400756 2.548821 1.431540 0.000000 4.008938 9.030254 1.392085 2.857979 4.383224 1.447846 2.474208 0.000000 4.096867 10.255218 2.875051 3.814473 5.083783 1.448248 2.535354 2.484377 0.000000 9.180845 4.649806 6.571136 2.576262 1.528672 4.929251 3.717013 5.224726 6.185229 0.000000 6.406196 6.985240 3.702193 1.435466 2.564338 2.847112 2.443219 2.449885 4.294460 3.120042 0.000000 5.126793 8.050455 2.421865 2.464157 3.852365 2.484735 2.833465 1.428839 3.793058 4.454578 1.394669 0.000000 2.787706 11.234049 2.446359 4.914159 6.300679 2.442343 3.779693 2.790446 1.399748 7.335442 5.074815 4.219253 0.000000 5.313018 10.652933 4.388732 4.424768 5.371893 2.582167 3.024016 3.888369 1.513890 6.533439 5.273140 5.066312 2.531735 0.000000 10.390664 4.108500 7.724494 3.764575 2.559135 6.210139 4.996805 6.396615 7.503528 1.416901 4.085620 5.455819 8.641075 7.850851 0.000000 9.028252 4.108574 6.526808 3.085060 2.565772 5.021570 3.988864 5.276418 6.192489 1.419016 3.494212 4.602431 7.265045 6.565325 2.436033 0.000000 1.836974 11.115446 1.318348 5.014902 6.516257 2.765212 4.193423 2.312640 2.431860 7.425307 4.761944 3.611430 1.428510 3.832342 8.660656 7.337315 0.000000 11.345372 2.795373 8.688371 4.952214 3.866840 7.322951 6.172372 7.416042 8.617218 2.467913 5.109564 6.403273 9.711453 8.987250 1.413953 2.827592 9.666506 0.000000 10.097933 2.796401 7.630412 4.449837 3.868500 6.333834 5.378346 6.462696 7.489607 2.466115 4.643088 5.684164 8.495798 7.875630 2.824505 1.411776 8.487169 2.459067 0.000000 11.192325 1.825456 8.626068 5.204364 4.352516 7.352398 6.306359 7.422856 8.587928 2.824351 5.320349 6.481126 9.624773 8.974525 2.425475 2.427064 9.568014 1.406853 1.408644 0.000000 8.763202 6.615062 6.199777 2.159924 1.108420 4.436107 3.191689 4.840803 5.648601 2.153674 2.916847 4.205638 6.827014 5.954564 2.618149 3.451091 6.987111 4.028952 4.616541 4.821091 0.000000 8.631158 6.603031 6.242178 2.154243 1.108268 4.041405 2.611077 4.866112 5.017687 2.162949 3.464350 4.617477 6.345961 4.986791 3.156266 2.971740 6.795579 4.394220 4.259730 4.812942 1.770043 0.000000 6.683383 8.325324 4.664518 2.158241 2.744037 2.187367 1.096333 3.468619 2.775416 3.966237 3.436959 3.929770 4.159477 2.666069 5.228065 4.257905 4.869840 6.417275 5.644647 6.566904 3.396308 2.339199 0.000000 7.288316 6.344856 4.581681 2.187993 2.753024 3.943136 3.430260 3.444025 5.390542 2.891205 1.096109 2.161554 6.142430 6.342905 3.534740 3.379157 5.731619 4.440157 4.313707 4.751801 2.911053 3.816137 4.333658 0.000000 5.137122 8.331256 2.609234 3.467614 4.743909 3.462310 3.927091 2.165468 4.648247 5.164470 2.181111 1.093906 4.820641 6.015484 6.016594 5.262724 3.921339 6.838127 6.176528 6.890576 5.005295 5.599141 5.023423 2.520948 0.000000 2.884736 12.189648 3.406681 5.917226 7.247611 3.451293 4.701244 3.880939 2.178612 8.307441 6.155458 5.309345 1.092572 2.764839 9.631886 8.205327 2.189890 10.706009 9.428124 10.592595 7.778157 7.191414 4.913252 7.228490 5.878780 0.000000 5.996528 10.760172 4.906230 4.346882 5.112533 2.903463 3.011801 4.257336 2.175222 6.422043 5.328005 5.295891 3.266230 1.106238 7.645171 6.676901 4.476772 8.871001 8.040949 9.020438 5.534876 4.642584 2.464433 6.352755 6.288106 3.533809 0.000000 5.230951 11.668423 4.882868 5.507658 6.473413 3.496835 4.108403 4.654561 2.170229 7.623373 6.284099 5.941333 2.630148 1.102156 8.948192 7.601805 4.053794 10.071011 8.882066 10.018461 7.042208 6.063586 3.758609 7.367507 6.818290 2.400246 1.785890 0.000000 5.998731 10.018059 4.905788 4.344879 5.125200 2.901000 3.008816 4.255765 2.174888 6.126638 5.324654 5.293294 3.268154 1.106155 7.477198 6.004004 4.477624 8.521986 7.248626 8.399363 5.856380 4.625228 2.462663 6.346935 6.285651 3.537707 1.779688 1.785761 0.000000 10.712721 4.963736 8.040446 4.044563 2.763270 6.510137 5.275644 6.707584 7.799540 2.179883 4.377440 5.757893 8.949759 8.120908 1.096660 3.433659 8.978288 2.168387 3.921127 3.416314 2.364360 3.339513 5.475892 3.802192 6.309333 9.938180 7.778301 9.220375 7.853035 0.000000 8.214268 4.964733 5.841463 2.832972 2.771805 4.304480 3.413516 4.647995 5.363577 2.180379 3.333628 4.215864 6.403418 5.734045 3.432149 1.096027 6.540017 3.923559 2.168361 3.418619 3.819354 3.022988 3.682649 3.532825 4.955224 7.302619 5.979622 6.727301 5.123083 4.344310 0.000000 12.299925 2.925061 9.618594 5.886450 4.745073 8.303028 7.142123 8.355528 9.616688 3.460378 5.982615 7.278202 10.710101 9.984417 2.187133 3.921306 10.633770 1.093735 3.447636 2.176640 4.716027 5.262814 7.378177 5.217799 7.643828 11.715224 9.810835 11.075091 9.545247 2.506022 5.017247 0.000000 10.200830 2.924015 7.876435 5.130597 4.749146 6.715433 5.901395 6.816153 7.772880 3.459271 5.269812 6.134652 8.696450 8.160691 3.918334 2.184857 8.676279 3.446681 1.093856 2.177139 5.588956 5.065327 6.163891 5.028366 6.575223 9.582194 8.454680 9.103502 7.460105 5.014931 2.506704 4.345761 0.000000 0.7241763 0.0933958 0.0891601 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 59797 LenC2= 9828 LenP2D= 31334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.52D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1629.01308475443 -1629.06372757359 -0.050642819161 -1629.26045339289 -0.196725819293 -1628.56213541396 0.698317978929 -1629.27245558830 -0.710320174340 -1629.35248586073 -0.080030272430 -1629.35294913826 -0.000463277532 -1629.35301420675 -0.000065068488 -1629.35305884378 -0.000044637031 -1629.35313739473 -0.000078550951 -1629.35313800290 -0.000000608168 -1629.35313784306 0.000000159832 -1629.35313866894 -0.000000825878 -1629.35313870766 -0.000000038714 -1629.35313870815 -0.000000000494 -1629.35313870834 -0.000000000191 -1629.35313870840 -0.000000000063 -1629.35313870837 0.000000000039 -1629.35313871 18 1.624071431582e+03 -6.966597994415e+03 2.146680941022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.38535137e-01 -7.26851056e-01 -1.60190651e+00 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 17 17 7 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 0.037331155 0.003386017 0.022604197 -0.036723596 -0.003858892 0.027733961 -0.002883227 0.001406170 -0.000313571 -0.007713863 0.006128193 -0.002414228 0.000114833 0.000314664 -0.015786728 0.000148541 -0.005884213 -0.004294569 0.012939898 -0.008560919 -0.000094423 0.006518779 0.010390216 0.012048633 -0.008551627 0.000269363 -0.004324907 0.002527289 0.004263078 -0.007131955 -0.013891938 -0.001031124 -0.007990066 0.017743785 0.000121622 0.009418378 0.007612802 0.004556937 0.007696682 0.000049990 -0.009993725 -0.008256608 -0.000153918 0.002402860 -0.001984347 0.004045879 -0.003024498 0.000189617 -0.030540139 -0.000271504 -0.016415636 -0.004758844 0.005882248 -0.002026289 0.002119004 -0.006102212 0.003612576 0.017435175 0.002125068 -0.013502435 -0.002891215 -0.001441472 0.003475215 0.003716471 0.000932465 0.002722309 -0.002513588 -0.002189815 -0.003513587 -0.002086020 0.002263328 0.000882316 0.001500720 0.000001608 0.000578557 0.001879291 -0.002425930 -0.001010401 -0.002116119 0.001097761 -0.003252414 0.002895421 0.000177522 0.001745794 -0.003767405 -0.001502194 -0.000146250 0.000897260 0.003050728 -0.003358542 0.002874381 -0.002139838 0.000321385 -0.002786996 0.001499329 0.000627561 -0.000972177 -0.001842841 0.002159775 0.037331155 0.009083974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1629.36626680636 -1629.36632803136 -0.000061224998 -1629.36632806960 -0.000000038247 -1629.36632826371 -0.000000194103 -1629.36632832320 -0.000000059496 -1629.36632833135 -0.000000008153 -1629.36632833147 -0.000000000116 -1629.36632833160 -0.000000000128 -1629.36632833153 0.000000000072 -1629.36632833 9 1.623143111038e+03 -6.907007400552e+03 2.117376199097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705736 -100.697785 -14.014946 -9.998363 -9.973269 -9.959915 -9.951508 -9.937879 -9.935927 -9.933886 -9.932105 -9.928096 -9.927524 -9.925193 -9.924436 -9.924093 -9.923304 -9.922336 -9.919363 -9.916067 -9.184750 -9.176776 -7.010486 -7.002370 -6.996803 -6.996458 -6.989243 -6.988307 -0.896471 -0.816377 -0.800581 -0.774183 -0.770314 -0.759049 -0.720006 -0.696919 -0.690036 -0.679892 -0.663580 -0.628322 -0.589623 -0.573268 -0.564260 -0.542077 -0.536605 -0.494216 -0.478124 -0.461741 -0.457262 -0.438954 -0.423962 -0.416535 -0.407297 -0.406032 -0.402439 -0.395883 -0.387055 -0.383834 -0.376515 -0.369227 -0.365867 -0.358191 -0.352535 -0.335882 -0.332193 -0.325462 -0.320477 -0.314493 -0.290084 -0.279392 -0.273461 -0.271689 -0.265460 -0.246335 -0.235019 -0.227744 -0.224110 -0.218877 -0.095869 -0.064900 -0.058065 -0.053098 -0.030411 -0.018088 -0.014185 0.022070 0.065872 0.073410 0.089335 0.090949 0.100604 0.102415 0.110821 0.124585 0.127393 0.132425 0.134508 0.138928 0.143700 0.150528 0.155024 0.156198 0.158380 0.167708 0.182797 0.189677 0.196164 0.199885 0.205458 0.228274 0.230873 0.239173 0.248652 0.259978 0.262643 0.266931 0.273425 0.285979 0.287694 0.291068 0.299204 0.300982 0.309588 0.312834 0.321873 0.327084 0.334308 0.339232 0.341529 0.344879 0.351769 0.357185 0.363428 0.369180 0.377364 0.379344 0.386204 0.388521 0.393983 0.398661 0.402238 0.407055 0.408667 0.421405 0.427279 0.428648 0.435149 0.441040 0.457066 0.465107 0.478277 0.482743 0.506184 0.509864 0.524532 0.531390 0.535045 0.545793 0.563419 0.581393 0.592581 0.607338 0.613023 0.625061 0.637989 0.643313 0.657128 0.662780 0.672344 0.685997 0.694475 0.699882 0.710376 0.719988 0.739713 0.746671 0.781887 0.784908 0.794283 0.803977 0.832722 0.849257 0.866360 0.881752 0.908987 0.924504 0.946242 0.955434 0.957932 0.980846 0.987962 0.994415 1.009661 1.027154 1.041991 1.054558 1.062020 1.083176 1.087194 1.102852 1.126219 1.147090 1.172627 1.183150 1.206323 1.228441 1.311712 1.319153 1.357366 1.372606 1.386501 1.440838 1.454841 1.472213 5.872166 5.880619 5.902885 5.904327 5.907664 5.916629 8.798056 8.826769 22.254196 22.326277 22.455541 22.505680 22.514557 22.556739 22.568446 22.607572 22.609489 22.619465 22.658655 22.669876 22.686524 22.729428 22.735270 22.761814 22.781292 31.535277 217.698888 217.729413 137.016901 137.016840 22.044929 15.956144 15.956653 15.953840 15.955472 15.952636 15.955027 15.955814 15.953608 15.954774 15.954789 15.954829 15.955572 15.952953 15.954567 15.954194 15.953836 15.955533 21.398081 21.398119 20.479108 20.479201 20.497506 20.497546 20.497030 20.497873 1.869746 1.804070 1.674006 2.207741 1.967611 2.104667 1.889776 1.613818 1.654412 2.025373 1.523359 1.809864 1.524713 1.505440 1.746089 1.456680 1.567393 1.381191 1.316973 1.407103 1.389490 1.309621 1.445674 1.246484 1.554721 0.980164 1.298142 1.208485 1.532615 1.400567 1.179465 1.311675 1.537612 1.268290 1.203473 1.547764 1.399617 1.435668 1.400090 1.581076 1.756351 1.195163 1.863675 2.365497 2.400330 1.151080 1.479695 1.967673 1.525107 1.532891 1.556019 1.522657 1.385152 1.542700 1.566478 2.640932 2.822428 1.721951 1.265590 1.382541 1.270548 1.224848 1.163978 1.226225 1.774738 1.222674 1.195340 1.293851 1.296743 1.183048 1.399089 1.209917 1.200708 1.290514 1.262780 1.212085 1.449047 1.284055 1.122295 1.292646 1.186728 1.349100 1.120044 1.391946 1.337675 1.227645 1.344974 1.450974 1.382435 1.455319 1.507316 1.483181 1.622707 1.962999 1.893749 1.637690 1.775065 1.498661 2.082930 1.915198 1.563769 1.699557 1.949737 1.638889 1.938795 1.841202 2.175119 1.834885 1.944525 2.199929 1.935953 1.581223 1.702940 1.808439 1.814314 1.836763 2.050185 1.693000 1.802367 2.207143 1.977294 2.035974 2.093897 2.268682 2.518032 2.094285 2.253108 2.766710 2.154853 2.656660 1.990293 2.214166 2.456651 3.238874 2.886312 2.885230 2.678785 2.841029 2.553137 2.194038 2.099146 3.210864 2.356042 3.014955 2.846865 2.564125 2.644295 2.468965 2.834996 2.410034 2.486417 2.087050 2.363783 2.638692 2.848819 2.737625 2.904221 2.836552 2.827363 2.933227 2.907634 3.061960 2.863556 2.922813 2.835615 2.934056 3.068262 2.632454 2.811236 3.211980 2.775893 3.195131 3.032932 3.145779 2.654028 2.982895 2.742668 2.775707 2.765600 2.996027 2.796011 2.825423 2.810857 3.161733 2.958170 3.835547 16.519345 16.519400 16.515655 16.521257 16.580373 16.578180 34.856518 34.864333 57.410205 57.407088 57.408077 57.409669 57.409003 57.408161 57.409264 57.402520 57.394889 57.399990 57.401051 57.391382 57.395670 57.398546 57.393145 57.382545 57.382281 80.068548 561.911809 561.936636 1.623143111038D+03 PT2199.600S 2018-02-28T18:15:51.000+01:00 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 Cl Cl N 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 0.016124 -0.011792 0.063431 0.565440 -0.764372 0.274310 -0.656389 -0.091656 0.394918 0.549059 -0.352445 -0.324198 -0.321880 -0.828889 -0.455416 -0.364104 -0.343958 -0.200268 -0.209972 -0.165982 0.229169 0.232952 0.258185 0.252065 0.267847 0.260167 0.242206 0.240144 0.240786 0.244599 0.249051 0.255521 0.255348 0.00000 -9.95992 -9.95151 -9.93788 -9.93593 -9.93389 -9.93211 -9.92810 -9.92752 -9.92519 -9.92444 -9.92409 -9.92330 -9.92234 -9.91936 -9.91607 -9.18475 -9.17678 -7.01049 -7.00237 -6.99680 -6.99646 -6.98924 -6.98831 -0.89647 -0.81638 -0.80058 -0.77418 -0.77031 -0.75905 -0.72001 -0.69692 -0.69004 -0.67989 -0.66358 -0.62832 -0.58962 -0.57327 -0.56426 -0.54208 -0.53661 -0.49422 -0.47812 -0.46174 -0.45726 -0.43895 -0.42396 -0.41653 -0.40730 -0.40603 -0.40244 -0.39588 -0.38705 -0.38383 -0.37652 -0.36923 -0.36587 -0.35819 -0.35254 -0.33588 -0.33219 -0.32546 -0.32048 -0.31449 -0.29008 -0.27939 -0.27346 -0.27169 -0.26546 -0.24634 -0.23502 -0.22774 -0.22411 -0.21888 -0.09587 -0.06490 -0.05807 -0.05310 -0.03041 -0.01809 -0.01419 0.02207 0.06587 0.07341 0.08933 0.09095 0.10060 0.10241 0.11082 0.12458 0.12739 0.13243 0.13451 0.13893 0.14370 0.15053 0.15502 0.15620 0.15838 0.16771 0.18280 0.18968 0.19616 0.19988 0.20546 0.22827 0.23087 0.23917 0.24865 0.25998 0.26264 0.26693 0.27342 0.28598 0.28769 0.29107 0.29920 0.30098 0.30959 0.31283 0.32187 0.32708 0.33431 0.33923 0.34153 0.34488 0.35177 0.35719 0.36343 0.36918 0.37736 0.37934 0.38620 0.38852 0.39398 0.39866 0.40224 0.40706 0.40867 0.42141 0.42728 0.42865 0.43515 0.44104 0.45707 0.46511 0.47828 0.48274 0.50618 0.50986 0.52453 0.53139 0.53504 0.54579 0.56342 0.58139 0.59258 0.60734 0.61302 0.62506 0.63799 0.64331 0.65713 0.66278 0.67234 0.68600 0.69448 0.69988 0.71038 0.71999 0.73971 0.74667 0.78189 0.78491 0.79428 0.80398 0.83272 0.84926 0.86636 0.88175 0.90899 0.92450 0.94624 0.95543 0.95793 0.98085 0.98796 0.99442 1.00966 1.02715 1.04199 1.05456 1.06202 1.08318 1.08719 1.10285 1.12622 1.14709 1.17263 1.18315 1.20632 1.22844 1.31171 1.31915 1.35737 1.37261 1.38650 1.44084 1.45484 1.47221 5.87217 5.88062 5.90289 5.90433 5.90766 5.91663 8.79806 8.82677 22.25420 22.32628 22.45554 22.50568 22.51456 22.55674 22.56845 22.60757 22.60949 22.61947 22.65866 22.66988 22.68652 22.72943 22.73527 22.76181 22.78129 31.53528 217.69889 217.72941 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70574 -100.69778 -14.01495 -9.99836 -9.97327 -9.95992 -9.95151 -9.93788 -9.93593 -9.93389 -9.93211 -9.92810 -9.92752 -9.92519 -9.92444 -9.92409 -9.92330 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-0.08419 0.01314 -0.13904 0.01944 -0.01494 0.01464 -0.00984 -0.00491 -0.03153 0.00611 -0.00173 0.01927 0.08620 -0.00161 0.00315 -0.05226 0.00363 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 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 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 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 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 0.74384 1.22400 0.97484 1.01004 1.09117 0.91868 1.78718 1.80271 1.79742 0.22865 0.22751 0.22801 0.72304 0.92066 0.85219 0.66918 0.96925 0.87499 0.74383 1.22402 0.97456 1.01047 1.08750 0.92822 1.78846 1.80286 1.79623 0.22849 0.22758 0.22803 0.74068 0.92171 0.83803 0.69414 0.97530 0.84731 1.15969 0.83035 0.88292 0.73890 0.91533 1.02181 1.00820 -0.09954 0.21037 0.25736 1.17441 0.81392 0.75513 0.40867 0.88823 0.85241 0.83566 -0.08959 -0.12693 -0.04405 1.17421 0.81410 0.71809 0.73972 0.86209 0.94101 0.89459 0.10213 0.30576 0.17466 1.17432 0.81376 0.74979 0.47415 0.90577 0.85912 0.85235 -0.06644 -0.02655 -0.01193 1.17434 0.81387 0.74428 0.62133 0.89841 0.87228 0.85614 0.18089 0.23408 0.23898 1.17437 0.81382 0.76295 0.42200 0.86214 0.87843 0.83916 0.05333 0.10284 0.17563 1.17445 0.81390 0.76166 0.37789 0.89876 0.83660 0.82558 -0.10145 -0.00201 0.04986 1.17441 0.81401 0.75548 0.39181 0.88164 0.84159 0.85365 -0.08543 -0.06520 -0.08218 1.17439 0.81399 0.75211 0.57143 0.91988 0.85579 0.83694 0.13297 0.17848 0.12480 1.17439 0.81399 0.75488 0.55582 0.89775 0.85930 0.85554 0.03455 0.18507 0.18842 1.17436 0.81402 0.75130 0.53651 0.92584 0.86103 0.83896 0.15520 0.15166 0.08307 1.17417 0.81429 0.72220 0.73713 0.94112 0.89704 0.90031 0.25333 0.18515 0.18455 1.17440 0.81405 0.75212 0.56092 0.88987 0.85263 0.86866 0.08942 0.21619 0.22335 1.17438 0.81402 0.75217 0.55761 0.90911 0.84711 0.85698 0.14470 0.20438 0.10669 1.17445 0.81407 0.75680 0.60837 0.80977 0.87891 0.83599 0.01518 0.23040 0.18893 1.17438 0.81409 0.75310 0.52357 0.91839 0.84947 0.84833 0.14871 0.13480 0.03792 1.17438 0.81408 0.75357 0.52500 0.88164 0.85175 0.88307 -0.02845 0.15611 0.19678 1.17451 0.81399 0.75062 0.65301 0.79469 0.89356 0.84184 0.00345 0.11332 0.07944 0.50962 0.25959 0.51040 0.25526 0.51700 0.23346 0.51406 0.23469 0.51147 0.22100 0.51121 0.22931 0.50651 0.25239 0.51028 0.25149 0.50663 0.25315 0.51532 0.24567 0.51403 0.23803 0.51163 0.23231 0.51148 0.23253 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 Cl Cl N 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 -0.043341 -0.057418 0.074596 0.532156 -0.726370 0.275668 -0.634608 -0.084683 0.364756 0.520229 -0.360765 -0.319700 -0.291946 -0.809294 -0.441595 -0.367151 -0.312868 -0.202757 -0.207939 -0.118437 0.230788 0.234333 0.249542 0.251243 0.267538 0.259484 0.241099 0.238239 0.240221 0.239009 0.247934 0.256053 0.255984 0.00000 -4.91858446e-01 -7.08181181e-01 -1.78991386e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2502 -1.8000 -4.5495 5.0499 -157.9899 -121.8147 -130.3219 -13.4211 -5.3004 -0.0675 -21.2810 14.8941 6.3869 -13.4211 -5.3004 -0.0675 48.9047 7.0229 -106.7503 11.1356 -14.9270 -128.9113 -1.4010 -3.3826 -37.6015 24.2700 -13742.1053 -896.9762 -1333.4837 192.8382 70.2403 462.8763 -101.0089 60.4532 -122.1080 -2152.4152 -2451.5048 -351.3313 -92.2644 12.1822 162.3672 0 -1629.3663283 6.284E-9 4.384E-5 -15.8219377,11.0734317,4.748506,-9.9782823,-3.940731,-0.0502205 C01 [X(C17H13Cl2N1)] -0.4918584 -0.7081812 -1.7899139 @ -0.000097394 -0.000002009 -0.000024192 -0.000014812 0.000000539 0.000004682 -0.000142903 0.000099690 0.000033121 -0.000030392 0.000030738 0.000007229 -0.000012603 -0.000004873 -0.000055630 -0.000034105 -0.000009376 -0.000028990 0.000059381 -0.000012606 0.000011351 0.000080418 -0.000032023 0.000069822 -0.000030489 -0.000018364 -0.000010052 0.000049295 0.000005469 -0.000025931 -0.000008235 -0.000006134 -0.000019829 -0.000018717 0.000019372 -0.000012244 -0.000045166 0.000066994 0.000057575 0.000021269 -0.000053696 -0.000036013 -0.000047929 -0.000018529 0.000017919 -0.000033520 0.000003519 0.000017245 0.000262254 -0.000088229 -0.000063176 0.000063436 0.000000187 -0.000043755 0.000046753 0.000009335 -0.000039511 -0.000059289 -0.000000730 0.000047324 -0.000004262 0.000002302 0.000025321 0.000009212 -0.000006787 0.000021960 -0.000007602 -0.000007644 -0.000008434 -0.000008356 0.000003407 0.000003349 0.000011658 -0.000001666 -0.000001416 0.000012824 -0.000017311 0.000003688 -0.000007537 0.000008462 0.000003040 0.000006089 0.000008715 0.000023405 -0.000009982 0.000011294 0.000008735 -0.000002708 0.000009664 -0.000010928 0.000003673 -0.000004284 0.000014750 -0.000011288 0.000010662 -0.000003400 0.000001026 -0.000006088 0.000012984 289.09459999999984 AuxInfo=1/0/N:14,15,16,11,18,19,12,13,5,7,9,10,4,20,6,8,17,2,1,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33ClClN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s6;s5;s4;s8s11;s9;s9;s10;s10;s1s3s13;s15;s16;s2s18s19;s5;s5;s7;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269141 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.09459999999984 0 1 AuxInfo=1/0/N:14,15,16,11,18,19,12,13,5,7,9,10,4,20,6,8,17,2,1,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33ClClN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s6;s5;s4;s8s11;s9;s9;s10;s10;s1s3s13;s15;s16;s2s18s19;s5;s5;s7;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22961.inp" -scrdir="/scratch/" chk=000269141-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 000269141 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 35 35 14 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 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 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 (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| 0.000243 0.000074 0.085762 0.028143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.963889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.1217932732 242 556 242 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 33 33 33 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 0 289.09459999999984 AuxInfo=1/0/N:14,15,16,11,18,19,12,13,5,7,9,10,4,20,6,8,17,2,1,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33ClClN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s6;s5;s4;s8s11;s9;s9;s10;s10;s1s3s13;s15;s16;s2s18s19;s5;s5;s7;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.657927 0.000000 2.710532 10.152261 0.000000 6.809372 6.984711 4.249411 0.000000 8.323236 6.177893 5.774237 1.525785 0.000000 4.601841 9.042730 2.486662 2.473068 3.875174 0.000000 6.030387 8.063903 3.766437 1.400757 2.548821 1.431540 0.000000 4.008938 9.030253 1.392085 2.857980 4.383224 1.447846 2.474208 0.000000 4.096867 10.255218 2.875051 3.814474 5.083783 1.448248 2.535354 2.484378 0.000000 9.180844 4.649806 6.571135 2.576261 1.528672 4.929250 3.717013 5.224726 6.185229 0.000000 6.406196 6.985239 3.702193 1.435466 2.564338 2.847112 2.443219 2.449884 4.294461 3.120041 0.000000 5.126793 8.050454 2.421865 2.464157 3.852364 2.484735 2.833465 1.428838 3.793059 4.454578 1.394669 0.000000 2.787705 11.234049 2.446359 4.914160 6.300679 2.442343 3.779694 2.790447 1.399748 7.335442 5.074815 4.219253 0.000000 5.313018 10.652933 4.388732 4.424769 5.371893 2.582167 3.024016 3.888369 1.513890 6.533439 5.273141 5.066312 2.531736 0.000000 10.390664 4.108500 7.724494 3.764575 2.559135 6.210139 4.996806 6.396615 7.503529 1.416902 4.085620 5.455819 8.641075 7.850852 0.000000 9.028252 4.108573 6.526808 3.085060 2.565772 5.021570 3.988864 5.276418 6.192490 1.419016 3.494212 4.602432 7.265046 6.565325 2.436034 0.000000 1.836973 11.115445 1.318348 5.014902 6.516257 2.765212 4.193423 2.312640 2.431861 7.425307 4.761943 3.611430 1.428511 3.832343 8.660656 7.337315 0.000000 11.345371 2.795373 8.688370 4.952213 3.866840 7.322950 6.172372 7.416041 8.617218 2.467913 5.109564 6.403272 9.711453 8.987249 1.413952 2.827592 9.666505 0.000000 10.097933 2.796401 7.630411 4.449837 3.868499 6.333833 5.378346 6.462696 7.489607 2.466114 4.643088 5.684164 8.495798 7.875630 2.824506 1.411775 8.487168 2.459067 0.000000 11.192325 1.825456 8.626067 5.204363 4.352515 7.352397 6.306359 7.422856 8.587928 2.824350 5.320349 6.481126 9.624773 8.974524 2.425475 2.427064 9.568013 1.406854 1.408644 0.000000 8.763201 6.615062 6.199777 2.159923 1.108420 4.436107 3.191689 4.840803 5.648602 2.153674 2.916847 4.205637 6.827014 5.954564 2.618149 3.451092 6.987111 4.028952 4.616541 4.821091 0.000000 8.631158 6.603030 6.242178 2.154242 1.108268 4.041405 2.611077 4.866112 5.017687 2.162948 3.464350 4.617477 6.345962 4.986791 3.156266 2.971740 6.795579 4.394219 4.259730 4.812941 1.770042 0.000000 6.683382 8.325324 4.664518 2.158241 2.744037 2.187367 1.096333 3.468619 2.775417 3.966236 3.436959 3.929770 4.159477 2.666069 5.228066 4.257905 4.869841 6.417275 5.644646 6.566903 3.396308 2.339199 0.000000 7.288316 6.344856 4.581681 2.187993 2.753023 3.943135 3.430259 3.444024 5.390542 2.891204 1.096108 2.161554 6.142430 6.342905 3.534740 3.379157 5.731619 4.440157 4.313707 4.751801 2.911052 3.816136 4.333658 0.000000 5.137122 8.331255 2.609234 3.467615 4.743909 3.462311 3.927091 2.165468 4.648248 5.164470 2.181112 1.093907 4.820642 6.015485 6.016595 5.262725 3.921338 6.838126 6.176528 6.890576 5.005296 5.599141 5.023423 2.520948 0.000000 2.884735 12.189647 3.406680 5.917227 7.247611 3.451293 4.701244 3.880939 2.178612 8.307440 6.155458 5.309345 1.092572 2.764840 9.631886 8.205327 2.189890 10.706009 9.428123 10.592594 7.778157 7.191414 4.913252 7.228489 5.878780 0.000000 5.996528 10.760171 4.906230 4.346882 5.112532 2.903463 3.011800 4.257336 2.175222 6.422042 5.328004 5.295891 3.266231 1.106238 7.645171 6.676901 4.476772 8.871000 8.040948 9.020437 5.534876 4.642584 2.464433 6.352754 6.288107 3.533810 0.000000 5.230951 11.668423 4.882868 5.507658 6.473413 3.496836 4.108402 4.654562 2.170228 7.623373 6.284099 5.941333 2.630148 1.102156 8.948192 7.601806 4.053795 10.071011 8.882066 10.018460 7.042207 6.063586 3.758609 7.367506 6.818290 2.400247 1.785889 0.000000 5.998731 10.018059 4.905788 4.344879 5.125199 2.901000 3.008816 4.255766 2.174888 6.126638 5.324654 5.293293 3.268154 1.106155 7.477198 6.004004 4.477624 8.521985 7.248625 8.399362 5.856379 4.625228 2.462663 6.346934 6.285652 3.537708 1.779687 1.785762 0.000000 10.712721 4.963735 8.040447 4.044563 2.763270 6.510138 5.275644 6.707584 7.799541 2.179883 4.377440 5.757893 8.949759 8.120908 1.096659 3.433660 8.978289 2.168387 3.921127 3.416314 2.364360 3.339512 5.475892 3.802192 6.309333 9.938180 7.778301 9.220375 7.853036 0.000000 8.214268 4.964732 5.841463 2.832972 2.771805 4.304480 3.413517 4.647995 5.363578 2.180378 3.333628 4.215864 6.403419 5.734045 3.432149 1.096027 6.540018 3.923558 2.168360 3.418618 3.819354 3.022987 3.682649 3.532825 4.955225 7.302620 5.979622 6.727301 5.123083 4.344310 0.000000 12.299925 2.925060 9.618594 5.886450 4.745074 8.303028 7.142124 8.355528 9.616689 3.460379 5.982615 7.278202 10.710101 9.984418 2.187133 3.921306 10.633770 1.093735 3.447636 2.176640 4.716027 5.262814 7.378177 5.217799 7.643829 11.715224 9.810835 11.075091 9.545247 2.506022 5.017247 0.000000 10.200829 2.924014 7.876434 5.130597 4.749145 6.715432 5.901395 6.816153 7.772880 3.459270 5.269811 6.134652 8.696450 8.160690 3.918334 2.184856 8.676278 3.446681 1.093855 2.177138 5.588955 5.065326 6.163890 5.028365 6.575222 9.582194 8.454679 9.103501 7.460104 5.014931 2.506704 4.345760 0.000000 C17H13Cl2N 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 0 289.09459999999984 AuxInfo=1/0/N:14,15,16,11,18,19,12,13,5,7,9,10,4,20,6,8,17,2,1,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33ClClN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s3s6;s6;s5;s4;s8s11;s9;s9;s10;s10;s1s3s13;s15;s16;s2s18s19;s5;s5;s7;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7241763 0.0933958 0.0891602 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= 59797 LenC2= 9828 LenP2D= 31334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.52D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1629.06172401762 -1629.08880686702 -0.027082849394 -1629.26915373907 -0.180346872055 -1628.60914999025 0.660003748820 -1629.29504937469 -0.685899384441 -1629.36291519068 -0.067865815982 -1629.36599425835 -0.003079067675 -1629.36618386131 -0.000189602959 -1629.36623296983 -0.000049108525 -1629.36623862425 -0.000005654412 -1629.36623738588 0.000001238368 -1629.36623917018 -0.000001784298 -1629.36623931103 -0.000000140853 -1629.36623938144 -0.000000070407 -1629.36623938339 -0.000000001953 -1629.36623938367 -0.000000000286 -1629.36623938370 -0.000000000027 -1629.36623938373 -0.000000000026 -1629.36623938 18 1.623143486629e+03 -6.907008224691e+03 2.117376705404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467222. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 7.33D+02 1.33D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.23D+02 1.72D+00. 99 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.60D-01 1.30D-01. 99 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.39D-03 3.54D-03. 82 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.94D-07 2.95D-05. 14 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.81D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.85D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.859 0.202 172.648 -29.942 -2.105 142.992 592.733 -4.494 347.592 -85.773 -9.303 282.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2639.700S 2018-02-28T18:27:03.000+01:00 -100.70574 -100.69778 -14.01493 -9.99836 -9.97327 -9.95990 -9.95150 -9.93786 -9.93592 -9.93389 -9.93210 -9.92810 -9.92752 -9.92520 -9.92443 -9.92408 -9.92330 -9.92232 -9.91935 -9.91607 -9.18475 -9.17677 -7.01049 -7.00237 -6.99681 -6.99646 -6.98924 -6.98831 -0.89646 -0.81637 -0.80057 -0.77418 -0.77031 -0.75904 -0.72000 -0.69692 -0.69003 -0.67989 -0.66358 -0.62832 -0.58962 -0.57327 -0.56426 -0.54207 -0.53660 -0.49421 -0.47812 -0.46174 -0.45725 -0.43895 -0.42396 -0.41653 -0.40729 -0.40603 -0.40243 -0.39588 -0.38706 -0.38383 -0.37651 -0.36923 -0.36587 -0.35819 -0.35253 -0.33588 -0.33219 -0.32546 -0.32047 -0.31449 -0.29008 -0.27939 -0.27345 -0.27169 -0.26545 -0.24634 -0.23501 -0.22774 -0.22411 -0.21888 -0.09587 -0.06489 -0.05807 -0.05310 -0.03040 -0.01809 -0.01418 0.02207 0.06588 0.07342 0.08933 0.09095 0.10061 0.10243 0.11083 0.12459 0.12739 0.13243 0.13451 0.13893 0.14371 0.15053 0.15503 0.15620 0.15839 0.16772 0.18282 0.18969 0.19617 0.19989 0.20548 0.22831 0.23092 0.23917 0.24869 0.26003 0.26265 0.26699 0.27346 0.28597 0.28774 0.29107 0.29920 0.30100 0.30961 0.31288 0.32189 0.32709 0.33432 0.33924 0.34154 0.34489 0.35178 0.35721 0.36343 0.36920 0.37738 0.37937 0.38622 0.38851 0.39398 0.39867 0.40224 0.40706 0.40867 0.42140 0.42730 0.42865 0.43514 0.44106 0.45710 0.46510 0.47827 0.48276 0.50617 0.50989 0.52452 0.53141 0.53504 0.54580 0.56344 0.58139 0.59260 0.60733 0.61301 0.62504 0.63798 0.64331 0.65713 0.66284 0.67235 0.68599 0.69450 0.69988 0.71034 0.71998 0.73972 0.74669 0.78186 0.78489 0.79428 0.80398 0.83276 0.84926 0.86636 0.88174 0.90900 0.92452 0.94625 0.95543 0.95794 0.98086 0.98801 0.99443 1.00965 1.02716 1.04198 1.05457 1.06203 1.08316 1.08723 1.10285 1.12622 1.14713 1.17263 1.18323 1.20633 1.22846 1.31173 1.31913 1.35736 1.37259 1.38651 1.44084 1.45484 1.47222 5.87221 5.88056 5.90289 5.90437 5.90767 5.91663 8.79805 8.82676 22.25420 22.32628 22.45555 22.50568 22.51456 22.55674 22.56845 22.60758 22.60949 22.61947 22.65866 22.66988 22.68653 22.72944 22.73528 22.76181 22.78130 31.53530 217.69889 217.72942 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 Cl Cl N 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 -0.043398 -0.057468 0.074468 0.532109 -0.726493 0.275568 -0.634463 -0.084272 0.364804 0.520226 -0.360700 -0.319776 -0.292142 -0.809264 -0.441579 -0.367174 -0.312812 -0.202794 -0.207948 -0.118313 0.230816 0.234363 0.249482 0.251187 0.267551 0.259527 0.241070 0.238239 0.240194 0.238981 0.247969 0.256056 0.255985 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 Cl Cl N C C C C C C C C C C C C C C C C C -0.043398 -0.057468 0.074468 0.532109 -0.261314 0.275568 -0.384981 -0.084272 0.364804 0.520226 -0.109513 -0.052225 -0.032615 -0.089762 -0.202598 -0.119205 -0.312812 0.053262 0.048037 -0.118313 0.00000 -4.00116689e-01 1.94579813e+00 -3.56012886e-02 3.43859182e+02 2.01500954e-01 1.72647720e+02 -2.99424474e+01 -2.10451096e+00 1.42991897e+02 -7.9062 -4.9075 -0.0021 -0.0017 -0.0012 2.2059 14.2185 23.4478 29.0467 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 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 14.1747 23.4097 29.0184 70.9092 106.1429 147.6202 158.2705 164.8407 185.3325 197.9914 212.0477 244.5107 279.7069 298.6682 340.7548 350.1782 356.6387 409.0338 414.8068 425.0361 475.2237 495.1072 514.5526 521.3920 529.0981 566.4245 588.9211 626.6468 639.7208 675.6246 702.0568 727.9539 770.5497 788.2048 803.0832 821.4080 831.7936 855.2659 866.3001 866.9974 897.2723 907.3611 942.6755 965.6573 970.7747 984.1018 988.4937 1000.7848 1044.6203 1065.4611 1072.7904 1093.5626 1107.4549 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