Gaussian 09 GINC-KIMIK2068 CBGUSER 000294323 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.59359999999987 0 1 AuxInfo=1/0/N:9,16,13,14,10,11,17,15,6,8,7,12,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1/rA:34ClOO1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s7;s6;s8;s8;s3s4s5;s10;s11;s5;s13s14;s1s15;s6;s7;s9;s9;s9;s4;s10;s11;s2;s13;s14;s5;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21228.inp" -scrdir="/scratch/" chk=000294323.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 000294323 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 16 16 14 14 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 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 15 16 17 17 17 7 26 12 6 12 23 12 15 29 7 9 18 8 19 10 11 20 21 22 13 24 14 25 16 27 16 28 17 30 31 32 33 34 1.7956 1.4444 0.978 1.2237 1.4859 1.4159 1.0219 1.4222 1.4805 1.0202 1.5634 1.5287 1.1287 1.5115 1.113 1.4029 1.4009 1.0954 1.0948 1.1014 1.3972 1.0883 1.3977 1.0919 1.3992 1.089 1.3981 1.0902 1.5275 1.1214 1.1147 1.0883 1.105 1.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 12 12 12 15 4 4 4 7 7 9 2 2 2 6 6 8 7 7 10 6 6 6 20 20 21 8 8 13 8 8 14 3 3 4 10 10 16 11 11 16 5 5 5 17 17 30 13 13 14 1 1 1 15 15 33 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 26 12 23 23 15 29 29 7 9 18 9 18 18 6 8 19 8 19 19 10 11 11 20 21 22 21 22 22 13 24 24 14 25 25 4 5 5 16 27 27 16 28 28 17 30 31 30 31 31 14 32 32 15 33 34 33 34 34 109.8208 117.3377 113.8147 119.8164 116.5707 119.2219 114.2525 109.7398 109.1265 108.6763 111.038 108.7932 109.4294 108.8789 106.1875 108.4278 111.5301 110.6087 111.0406 119.2548 120.7504 119.9846 112.686 111.653 110.2334 108.4422 106.3297 107.2119 119.7845 120.5032 119.7092 119.9624 119.5788 120.4545 122.2164 121.9008 115.5029 120.2391 119.7732 119.9874 120.1117 119.7791 120.1076 112.6355 108.8454 107.742 109.2278 111.0568 107.1607 119.9155 120.0342 120.0497 109.0949 107.7197 107.4355 111.8933 112.1023 108.4057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 12 12 12 23 23 23 6 6 23 23 15 15 29 29 12 12 12 29 29 29 4 4 4 9 9 9 18 18 18 4 4 4 7 7 7 18 18 18 2 2 6 6 19 19 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 10 10 27 27 11 11 28 28 5 5 5 30 30 30 31 31 31 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 12 12 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 8 19 7 9 18 7 9 18 3 5 3 5 3 4 3 4 17 30 31 17 30 31 2 8 19 2 8 19 2 8 19 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 13 24 13 24 14 25 14 25 16 27 16 27 16 28 16 28 14 32 14 32 13 32 13 32 1 33 34 1 33 34 1 33 34 73.736 -166.0564 -46.6646 99.1026 -139.0183 -19.7516 -48.0375 73.8415 -166.8918 22.8135 -164.1407 167.915 -19.0392 -16.3867 170.5434 -160.0933 26.8369 -80.969 40.3191 156.2021 64.5177 -174.1941 -58.3111 53.9298 -62.9193 172.9761 -66.8 176.3509 52.2463 172.712 55.8629 -68.2417 -60.2873 177.3783 58.3239 60.8039 -61.5306 179.415 -179.0853 58.5802 -60.4742 165.3116 -15.8491 -76.2168 102.6225 47.6441 -133.5166 178.443 -0.9113 -0.4053 -179.7597 -178.2931 2.4641 0.5377 -178.705 0.0004 -179.7793 179.3599 -0.4198 -0.2649 179.2789 178.9711 -1.485 0.2725 179.9729 -179.9483 -0.2479 -0.1399 -179.8403 -179.6822 0.6174 -64.5006 176.4061 54.3688 174.4293 55.336 -66.7014 56.4519 -62.6414 175.3212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 9124 LenP2D= 29799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.48D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00219 0.00371 0.00475 0.00520 0.00799 0.01051 0.01104 0.01155 0.01358 0.01499 0.02018 0.02057 0.02098 0.02102 0.02109 0.02111 0.02119 0.02130 0.02351 0.03805 0.04093 0.04778 0.05079 0.05325 0.05444 0.05509 0.05678 0.05842 0.05986 0.06255 0.06741 0.07977 0.09373 0.12808 0.14985 0.15440 0.15801 0.15846 0.15941 0.15999 0.16000 0.16000 0.16011 0.16034 0.16055 0.16081 0.16266 0.17760 0.18004 0.19488 0.19841 0.21873 0.21979 0.22017 0.22139 0.22517 0.23030 0.23537 0.23869 0.25051 0.25113 0.26610 0.27207 0.29706 0.29955 0.31024 0.31817 0.31894 0.32255 0.32364 0.32915 0.33149 0.33532 0.34177 0.34294 0.34477 0.34618 0.34769 0.34946 0.34988 0.35025 0.36561 0.38688 0.41647 0.41764 0.42252 0.43163 0.44214 0.45190 0.45441 0.45752 0.46214 0.48501 0.51692 0.84394 RFO step: Lambda=-5.09110621D-08. 1 2 3 0.00173011 0.00000115 0.00000000 0.00000081 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.60069 2.79570 1.86946 2.40677 2.77267 2.63268 1.93318 2.64602 2.76257 1.93119 2.95790 2.91964 2.08786 2.87939 2.10086 2.67828 2.67470 2.09175 2.09178 2.08356 2.66787 2.07366 2.67178 2.06648 2.67384 2.07066 2.67129 2.07051 2.89499 2.09086 2.08847 2.07093 2.07971 2.07801 1.89734 2.11680 2.02209 2.10857 2.09550 2.09556 2.04139 1.90141 1.95102 1.84994 1.95655 1.89855 1.90270 1.90692 1.88436 1.91594 1.95195 1.88330 1.92138 2.08241 2.12023 2.07988 1.94958 1.94092 1.91381 1.89559 1.87283 1.88889 2.10369 2.09589 2.08358 2.10039 2.07494 2.10772 2.14616 2.13542 2.00145 2.09645 2.09035 2.09638 2.09938 2.08983 2.09397 1.97437 1.86339 1.92416 1.88375 1.92017 1.89521 2.08651 2.09777 2.09889 1.91752 1.83275 1.83458 1.96288 1.95919 1.94789 1.27270 -2.88399 -0.78930 2.04663 -2.06464 0.00635 -0.81310 1.35882 -2.85338 0.23421 -2.92621 3.08007 -0.08034 -0.12774 3.03255 -2.92245 0.23784 -1.66899 0.40047 2.45596 1.13618 -3.07754 -1.02205 1.06095 -1.02425 -3.13991 -1.10771 3.09028 0.97462 3.07003 0.98483 -1.13083 -0.98095 -3.10191 1.09289 1.15984 -0.96112 -3.04951 -3.02031 1.14192 -0.94647 2.97687 -0.20418 -1.20788 1.89425 0.88560 -2.29545 3.09632 -0.03759 -0.00673 -3.14064 -3.09038 0.06923 0.01181 -3.11177 -0.00339 3.14060 3.13057 -0.00862 -0.00682 3.13603 3.11642 -0.02392 0.00845 -3.13856 -3.13554 0.00063 -0.00338 -3.13955 3.13695 0.00078 -1.12230 3.12627 0.91233 3.10327 1.06866 -1.14529 1.03812 -0.99649 3.07275 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 0.00004 0.00004 0.00004 0.00003 0.00001 0.00003 0.00012 -0.00005 -0.00001 -0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00005 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00007 -0.00018 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00007 -0.00001 0.00016 -0.00007 -0.00003 0.00016 0.00002 -0.00002 -0.00006 0.00000 -0.00004 0.00003 -0.00005 0.00004 0.00009 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00008 0.00001 0.00004 0.00010 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00012 0.00004 0.00000 0.00007 0.00004 -0.00003 0.00084 0.00081 0.00081 -0.00127 -0.00138 -0.00123 -0.00036 -0.00047 -0.00032 -0.00009 0.00013 -0.00107 -0.00085 -0.00049 -0.00071 -0.00044 -0.00065 0.00020 0.00028 0.00025 0.00014 0.00022 0.00020 -0.00004 0.00002 0.00010 0.00004 0.00010 0.00018 -0.00010 -0.00004 0.00004 0.00019 0.00020 0.00020 0.00012 0.00013 0.00014 0.00016 0.00018 0.00018 -0.00120 -0.00131 -0.00129 -0.00140 -0.00134 -0.00145 -0.00016 -0.00019 -0.00005 -0.00008 0.00009 0.00026 -0.00002 0.00015 0.00006 0.00000 0.00009 0.00003 0.00009 0.00015 -0.00009 -0.00003 0.00000 -0.00008 0.00006 -0.00001 -0.00007 0.00001 -0.00014 -0.00006 -0.00008 -0.00010 -0.00014 -0.00010 -0.00012 -0.00016 -0.00010 -0.00012 -0.00016 0.00013 0.00002 0.00001 0.00005 -0.00001 -0.00006 0.00002 -0.00009 -0.00009 -0.00001 -0.00009 -0.00001 -0.00002 0.00013 0.00000 0.00002 0.00004 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00010 -0.00009 -0.00008 0.00005 0.00001 0.00003 0.00007 -0.00021 0.00009 0.00002 -0.00003 0.00002 0.00011 -0.00009 0.00012 -0.00001 0.00003 -0.00010 0.00004 0.00005 0.00000 -0.00005 -0.00009 0.00004 0.00007 0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00004 0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00013 0.00010 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00012 0.00001 0.00002 0.00005 -0.00001 0.00051 0.00056 0.00069 0.00024 0.00011 0.00030 0.00068 0.00055 0.00075 0.00002 0.00010 -0.00047 -0.00039 -0.00017 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0.00005 -0.00003 -0.00002 -0.00013 0.00007 0.00016 0.00003 0.00000 -0.00013 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00003 -0.00010 -0.00013 0.00014 0.00011 0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00009 -0.00008 0.00001 0.00009 0.00009 -0.00004 0.00135 0.00138 0.00150 -0.00103 -0.00127 -0.00093 0.00032 0.00008 0.00042 -0.00007 0.00023 -0.00153 -0.00124 -0.00067 -0.00096 -0.00101 -0.00130 -0.00034 -0.00034 -0.00042 -0.00001 -0.00001 -0.00010 0.00021 0.00017 0.00024 0.00035 0.00030 0.00038 0.00008 0.00003 0.00010 0.00076 0.00077 0.00078 0.00046 0.00047 0.00048 0.00059 0.00059 0.00061 0.00006 0.00015 -0.00004 0.00004 -0.00017 -0.00009 0.00013 0.00006 0.00005 -0.00003 -0.00008 -0.00027 0.00001 -0.00018 -0.00007 0.00001 0.00001 0.00009 -0.00004 -0.00002 0.00015 0.00017 0.00003 0.00012 -0.00005 0.00004 0.00002 -0.00007 0.00000 -0.00009 -0.00030 -0.00020 -0.00029 -0.00016 -0.00006 -0.00015 -0.00016 -0.00006 -0.00015 3.60080 2.79570 1.86945 2.40676 2.77270 2.63266 1.93324 2.64596 2.76250 1.93121 2.95794 2.91958 2.08783 2.87947 2.10084 2.67828 2.67476 2.09175 2.09185 2.08359 2.66795 2.07368 2.67177 2.06648 2.67383 2.07068 2.67136 2.07053 2.89503 2.09082 2.08849 2.07096 2.07971 2.07804 1.89744 2.11664 2.02184 2.10863 2.09547 2.09560 2.04148 1.90121 1.95108 1.84992 1.95645 1.89856 1.90297 1.90676 1.88446 1.91610 1.95200 1.88318 1.92136 2.08246 2.12020 2.07986 1.94944 1.94099 1.91396 1.89561 1.87283 1.88876 2.10369 2.09589 2.08357 2.10041 2.07489 2.10774 2.14618 2.13541 2.00144 2.09644 2.09034 2.09640 2.09937 2.08987 2.09395 1.97427 1.86326 1.92430 1.88386 1.92021 1.89514 2.08652 2.09777 2.09888 1.91743 1.83267 1.83458 1.96297 1.95928 1.94785 1.27405 -2.88262 -0.78780 2.04560 -2.06591 0.00542 -0.81278 1.35890 -2.85296 0.23414 -2.92598 3.07854 -0.08158 -0.12841 3.03158 -2.92346 0.23654 -1.66933 0.40013 2.45555 1.13617 -3.07755 -1.02214 1.06116 -1.02408 -3.13967 -1.10736 3.09058 0.97499 3.07011 0.98486 -1.13073 -0.98019 -3.10114 1.09367 1.16030 -0.96065 -3.04903 -3.01972 1.14251 -0.94586 2.97693 -0.20404 -1.20792 1.89429 0.88543 -2.29554 3.09645 -0.03753 -0.00668 -3.14067 -3.09046 0.06896 0.01182 -3.11195 -0.00346 3.14061 3.13058 -0.00853 -0.00686 3.13601 3.11657 -0.02375 0.00849 -3.13843 -3.13559 0.00067 -0.00336 -3.13962 3.13695 0.00069 -1.12260 3.12607 0.91204 3.10311 1.06860 -1.14544 1.03796 -0.99655 3.07260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.006234 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.906392e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 15 16 17 17 17 7 26 12 6 12 23 12 15 29 7 9 18 8 19 10 11 20 21 22 13 24 14 25 16 27 16 28 17 30 31 32 33 34 1.9054 1.4794 0.9893 1.2736 1.4672 1.3932 1.023 1.4002 1.4619 1.0219 1.5653 1.545 1.1048 1.5237 1.1117 1.4173 1.4154 1.1069 1.1069 1.1026 1.4118 1.0973 1.4138 1.0935 1.4149 1.0957 1.4136 1.0957 1.532 1.1064 1.1052 1.0959 1.1005 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 12 12 12 15 4 4 4 7 7 9 2 2 2 6 6 8 7 7 10 6 6 6 20 20 21 8 8 13 8 8 14 3 3 4 10 10 16 11 11 16 5 5 5 17 17 30 13 13 14 1 1 1 15 15 33 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 26 12 23 23 15 29 29 7 9 18 9 18 18 6 8 19 8 19 19 10 11 11 20 21 22 21 22 22 13 24 24 14 25 25 4 5 5 16 27 27 16 28 28 17 30 31 30 31 31 14 32 32 15 33 34 33 34 34 108.7094 121.2838 115.8575 120.812 120.0633 120.0667 116.9633 108.9427 111.7851 105.994 112.1023 108.7788 109.0165 109.2587 107.9659 109.7753 111.8385 107.9049 110.0868 119.3134 121.4804 119.1682 111.7025 111.2064 109.653 108.6091 107.305 108.2254 120.5324 120.0856 119.3805 120.3436 118.8851 120.7632 122.9657 122.3505 114.6746 120.1176 119.7685 120.1138 120.2858 119.7384 119.9757 113.1229 106.7645 110.2465 107.9308 110.0177 108.5877 119.5484 120.1936 120.2573 109.8657 105.0086 105.1135 112.4648 112.2532 111.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 12 12 12 23 23 23 6 6 23 23 15 15 29 29 12 12 12 29 29 29 4 4 4 9 9 9 18 18 18 4 4 4 7 7 7 18 18 18 2 2 6 6 19 19 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 10 10 27 27 11 11 28 28 5 5 5 30 30 30 31 31 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 12 12 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 8 19 7 9 18 7 9 18 3 5 3 5 3 4 3 4 17 30 31 17 30 31 2 8 19 2 8 19 2 8 19 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 13 24 13 24 14 25 14 25 16 27 16 27 16 28 16 28 14 32 14 32 13 32 13 32 1 33 34 1 33 34 1 33 72.9204 -165.2407 -45.2235 117.2632 -118.295 0.3636 -46.5872 77.8547 -163.4867 13.4191 -167.6595 176.4752 -4.6033 -7.319 173.7522 -167.444 13.6272 -95.6262 22.9452 140.7164 65.0985 -176.3301 -58.559 60.7878 -58.6852 -179.9038 -63.4671 177.06 55.8413 175.8997 56.4268 -64.7918 -56.2043 -177.7263 62.6178 66.4538 -55.0683 -174.7242 -173.0508 65.4271 -54.2288 170.5622 -11.6988 -69.2063 108.5327 50.7413 -131.5197 177.4061 -2.1538 -0.3857 -179.9455 -177.0655 3.9665 0.6767 -178.2913 -0.1943 179.9431 179.3687 -0.494 -0.3907 179.6811 178.5578 -1.3704 0.4844 -179.8261 -179.6534 0.0361 -0.1938 -179.8831 179.7342 0.0449 -64.3031 179.1223 52.2727 177.8041 61.2295 -65.6201 59.4801 -57.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:9,16,13,14,10,11,17,15,6,8,7,12,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1/rA:34ClOO1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s7;s6;s8;s8;s3s4s5;s10;s11;s5;s13s14;s1s15;s6;s7;s9;s9;s9;s4;s10;s11;s2;s13;s14;s5;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854469 0.000000 4.711340 4.663905 0.000000 4.919665 2.826162 2.312907 0.000000 3.155545 4.652171 2.315018 2.400296 0.000000 5.978163 2.447837 2.803702 1.485854 3.741212 0.000000 5.893830 1.444398 3.769353 2.494234 4.439329 1.563413 0.000000 4.942975 2.363899 3.543853 3.001087 4.170702 2.542277 1.511455 0.000000 7.294000 3.003548 3.998757 2.456237 4.817756 1.528681 2.548932 3.889566 0.000000 5.479784 3.669532 3.607362 3.870149 4.805719 3.231463 2.514984 1.402910 4.581637 0.000000 3.912505 2.660753 4.052920 3.402892 3.933413 3.489733 2.532262 1.400920 4.820460 2.428000 0.000000 4.122807 3.929894 1.223673 1.415908 1.422187 2.478883 3.380921 3.295526 3.655727 3.822116 3.534509 0.000000 5.138219 4.771860 4.153607 4.839791 5.172311 4.479382 3.800924 2.422343 5.905641 1.397214 2.797109 4.459930 0.000000 3.422248 4.051582 4.543893 4.475731 4.374724 4.669013 3.813793 2.423210 6.092706 2.800126 1.397692 4.215815 2.421495 0.000000 2.711418 5.882470 2.766200 3.739343 1.480497 4.914129 5.524537 4.932028 6.106534 5.262759 4.591906 2.469436 5.264433 4.593924 0.000000 4.152504 4.926675 4.589180 5.094907 4.977090 5.074816 4.309870 2.798765 6.554093 2.424688 2.422574 4.633722 1.399211 1.398083 4.940258 0.000000 1.795568 5.939077 3.400835 4.394474 2.503164 5.352890 5.563887 4.597912 6.737251 4.788481 4.021654 3.218238 4.434473 3.593647 1.527496 3.827142 0.000000 6.209629 3.411695 2.326489 2.134413 3.947060 1.128676 2.203430 2.755227 2.181434 2.925813 3.882047 2.536012 4.116987 4.841835 4.870127 4.939048 5.280424 0.000000 6.925106 2.083597 4.557247 3.459785 5.500904 2.215388 1.112987 2.175126 2.751472 2.757991 3.339727 4.352171 4.108147 4.519981 6.545831 4.828007 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|19 H 1S|2S|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 0.74381 1.22407 0.97357 1.01230 1.07826 0.92493 1.80311 1.80125 1.78440 0.22764 0.22765 0.22863 0.92398 0.90157 0.69210 0.98105 0.95252 0.56061 1.13229 0.85951 0.93963 0.91714 1.26833 1.16107 1.03198 0.46602 0.38182 0.30852 1.13241 0.85929 0.96615 0.83842 1.25193 1.12117 1.05121 0.43027 0.40021 0.21646 1.15922 0.83108 0.82438 0.74578 0.95031 1.16765 0.97483 0.15290 0.44727 0.13475 1.15922 0.83112 0.82617 0.72814 0.99361 1.13356 0.96267 0.18980 0.41482 0.13520 1.17438 0.81410 0.73141 0.56188 0.77325 0.87798 0.92851 -0.00809 0.04200 0.21494 1.17443 0.81396 0.74025 0.64039 0.93533 0.91286 0.71046 0.21490 0.08776 0.02154 1.17435 0.81387 0.75619 0.39411 0.80966 0.87874 0.91982 0.08973 -0.12729 -0.17727 1.17421 0.81427 0.72534 0.68446 0.92347 0.88331 0.91859 0.22500 0.15882 0.21675 1.17434 0.81402 0.75074 0.54278 0.81428 0.90600 0.91439 0.24118 0.12011 0.12999 1.17435 0.81400 0.75127 0.54621 0.79526 0.90156 0.93441 0.18607 0.07819 0.23778 1.17447 0.81434 0.79432 0.14173 0.84356 0.79046 0.86813 0.07980 0.13171 0.06234 1.17438 0.81412 0.75555 0.51058 0.79833 0.89987 0.92394 0.17394 0.04322 0.13903 1.17438 0.81407 0.75547 0.51478 0.80379 0.90107 0.91705 0.20618 0.06905 0.06175 1.17433 0.81430 0.73057 0.62163 0.86488 0.82228 0.93979 0.12358 0.03607 0.25129 1.17438 0.81413 0.75400 0.52809 0.80545 0.91443 0.90489 0.20021 0.17110 0.00336 1.17438 0.81409 0.73362 0.76301 0.98822 0.90606 0.73327 0.28713 0.13018 0.06163 0.49974 0.22704 0.51465 0.27140 0.51620 0.29010 0.51437 0.26922 0.50852 0.23201 0.49455 0.22224 0.52022 0.25040 0.51366 0.20105 0.49263 0.15665 0.51958 0.25241 0.51747 0.23806 0.49706 0.21677 0.49912 0.24231 0.50870 0.24872 0.51964 0.24607 0.50938 0.22867 0.50229 0.18434 1.4873 -1.2072 0.8293 2.0873 -100.7470 -103.9256 -108.9114 -10.5804 -1.1556 -10.6263 3.7810 0.6024 -4.3834 -10.5804 -1.1556 -10.6263 74.9661 -6.2474 -24.3039 48.3900 -28.8009 -28.6649 38.2948 -4.4149 -10.3177 4.9028 -2542.5304 -2300.4131 -768.9786 234.5352 167.9085 236.1741 -94.1949 70.0584 -89.3894 -851.5912 -565.4240 -485.3074 -81.1271 60.2393 90.9949 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 0 239.59359999999987 AuxInfo=1/0/N:9,16,13,14,10,11,17,15,6,8,7,12,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1/rA:34ClOO1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s7;s6;s8;s8;s3s4s5;s10;s11;s5;s13s14;s1s15;s6;s7;s9;s9;s9;s4;s10;s11;s2;s13;s14;s5;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.637357 0.000000 5.053554 4.977066 0.000000 5.109308 2.895351 2.343909 0.000000 3.242141 4.871092 2.343323 2.351633 0.000000 6.336089 2.483199 2.866885 1.467232 3.716676 0.000000 6.514622 1.479421 4.020105 2.468569 4.536422 1.565254 0.000000 5.657334 2.429196 3.979041 2.947802 4.342827 2.558533 1.523708 0.000000 7.600653 3.025614 3.878756 2.494477 4.731505 1.545007 2.580099 3.931397 0.000000 6.004011 3.753493 3.904233 3.711990 4.808131 3.194141 2.538687 1.417285 4.591021 0.000000 4.905201 2.739434 4.677215 3.467623 4.338470 3.574554 2.564651 1.415390 4.913510 2.442824 0.000000 4.377760 4.173521 1.273606 1.393154 1.400213 2.493299 3.536616 3.556828 3.568631 3.919346 3.991433 0.000000 5.676268 4.879597 4.541404 4.701971 5.223193 4.470785 3.843049 2.456585 5.934107 1.411774 2.824412 4.612795 0.000000 4.489707 4.150712 5.216455 4.508126 4.788110 4.748593 3.860290 2.454418 6.186362 2.820482 1.413843 4.669315 2.443977 0.000000 2.821581 6.238715 2.824349 3.708697 1.461892 4.951317 5.771414 5.349569 6.006712 5.526093 5.291751 2.479637 5.640399 5.404027 0.000000 4.921418 5.043274 5.158878 5.040326 5.212654 5.119175 4.364462 2.841778 6.623724 2.449452 2.452142 4.950132 1.414936 1.413584 5.577800 0.000000 1.905403 6.609968 3.640888 4.503184 2.498602 5.619469 6.103916 5.305758 6.900099 5.320306 5.020042 3.381308 5.055181 4.730238 1.531963 4.747889 0.000000 6.480340 3.429559 2.349831 2.065621 3.870011 1.104850 2.187266 2.765338 2.172592 2.872229 3.961518 2.498410 4.099979 4.923216 4.866202 4.984493 5.474119 0.000000 7.555398 2.130153 4.701478 3.414900 5.547799 2.180810 1.111729 2.172828 2.767607 2.782305 3.348465 4.433722 4.146180 4.546979 6.735372 4.870761 7.054296 2.527957 0.000000 7.704343 2.773337 4.584334 2.756709 4.939814 2.208414 2.904725 4.315591 1.106908 5.231130 5.056117 4.002996 6.546404 6.406869 6.319491 7.054298 7.246664 3.104460 3.209628 0.000000 8.506119 3.370658 4.619792 3.454097 5.724168 2.202175 2.806633 4.216595 1.106921 4.731133 5.344711 4.485249 6.131609 6.616987 6.956354 6.955283 7.763251 2.564071 2.534285 1.797917 0.000000 7.773091 4.039549 3.649966 2.772449 4.677718 2.179118 3.529040 4.728101 1.102575 5.230017 5.708336 3.523099 6.509845 6.898758 5.832513 7.249606 6.899330 2.465897 3.754189 1.779602 1.790072 0.000000 4.931836 2.527974 3.255896 1.022997 2.533917 2.123333 2.651360 3.131285 2.921319 4.179360 3.288076 2.108893 5.103219 4.399623 3.987198 5.197208 4.715016 2.961252 3.690139 2.793718 3.893586 3.344066 0.000000 6.817270 4.152993 3.854724 3.944432 5.241558 3.120660 2.740040 2.184514 4.330698 1.097335 3.440451 4.140910 2.171943 3.917765 5.941561 3.439326 5.902532 2.519410 2.659432 5.140869 4.293613 4.882028 4.590465 0.000000 5.046347 2.325499 5.174123 3.531246 4.474973 3.776058 2.761656 2.166669 4.908733 3.428865 1.093532 4.274796 3.917677 2.185493 5.574290 3.446910 5.441980 4.420472 3.613945 4.807118 5.408352 5.750519 3.044091 4.338118 0.000000 7.496740 0.989274 5.482703 3.362780 5.500646 2.756489 2.026395 3.277718 2.759081 4.496767 3.718830 4.728296 5.716226 5.127645 6.913360 5.981588 7.424020 3.745930 2.304991 2.296547 2.949364 3.809809 3.026250 4.717954 3.273789 0.000000 6.304735 5.865022 4.942975 5.504930 5.906191 5.200745 4.712483 3.446342 6.614559 2.174827 3.920137 5.258405 1.095746 3.439053 6.134349 2.181386 5.481147 4.637392 4.873882 7.335376 6.732609 7.100862 6.019951 2.494187 5.013338 6.650935 0.000000 4.275317 4.764804 6.012082 5.208825 5.208559 5.622353 4.738492 3.444250 7.014506 3.916140 2.176297 5.346156 3.438264 1.095665 5.742304 2.178619 4.936712 5.892629 5.474021 7.113906 7.506686 7.727141 4.934717 5.013428 2.516798 5.735734 4.346934 0.000000 2.932892 4.582238 3.244206 2.535283 1.021943 3.969117 4.548390 4.350593 4.949504 5.058002 4.066897 2.106842 5.459073 4.549679 2.129856 5.229290 2.849388 4.358566 5.631050 4.951057 5.965423 5.044620 2.291480 5.637316 3.985009 5.238675 6.266558 4.803645 0.000000 3.800056 6.615863 2.353436 3.903560 2.072296 4.950418 5.940638 5.588179 5.940829 5.551049 5.783640 2.527663 5.707902 5.927964 1.106433 5.891656 2.148206 4.647951 6.795647 6.413243 6.823525 5.627034 4.424139 5.776214 6.191003 7.233721 6.047548 6.412037 2.985850 0.000000 2.990273 6.951029 3.738697 4.428168 2.115832 5.767198 6.639046 6.307973 6.673530 6.586740 6.150594 3.312091 6.706149 6.271308 1.105171 6.549722 2.174266 5.777646 7.636121 6.869735 7.683932 6.419436 4.563302 7.014655 6.297797 7.575863 7.217441 6.483783 2.499010 1.795869 0.000000 5.051866 6.105942 5.922669 6.013284 5.889053 6.172458 5.460227 3.937667 7.690535 3.443073 3.445862 5.777629 2.182360 2.181824 6.031186 1.095889 4.968150 5.982395 5.947267 8.129130 8.030507 8.277264 6.160754 4.343568 4.355109 7.053349 2.515841 2.513217 5.907282 6.352677 6.956760 0.000000 2.434711 7.697235 4.376543 5.526661 3.458305 6.608781 7.135785 6.293339 7.869387 6.162191 6.023039 4.318937 5.751143 5.594057 2.201493 5.447301 1.100537 6.366436 8.049666 8.260819 8.718624 7.792099 5.785656 6.691126 6.489867 8.509831 6.016458 5.745173 3.858888 2.523959 2.529394 5.490332 0.000000 2.435642 6.133923 3.344311 4.250321 2.744401 5.152536 5.478326 4.519615 6.553977 4.364772 4.314625 3.217990 3.991195 3.928357 2.198187 3.752759 1.099635 4.911116 6.356053 6.994826 7.311921 6.659891 4.559915 4.968919 4.914775 6.991297 4.384988 4.281208 3.142809 2.549338 3.104232 3.992801 1.819785 0.000000 0.4868602 0.3105116 0.2372148 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 9025 LenP2D= 29132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1186.12782881098 -1186.10847535272 0.019353458257 -1186.36673937062 -0.258264017903 -1186.28680393624 0.079935434379 -1186.45468852024 -0.167884583995 -1186.47191580584 -0.017227285598 -1186.47242662616 -0.000510820328 -1186.47254420778 -0.000117581615 -1186.47255386595 -0.000009658170 -1186.47258739686 -0.000033530910 -1186.47258779497 -0.000000398111 -1186.47258787542 -0.000000080449 -1186.47258812469 -0.000000249269 -1186.47258816670 -0.000000042007 -1186.47258816774 -0.000000001045 -1186.47258816792 -0.000000000178 -1186.47258816793 -0.000000000009 -1186.47258817 17 1.182179860468e+03 -5.600024138505e+03 1.825581747899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85136510e-01 -4.74951973e-01 3.26262897e-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 17 8 8 7 7 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 1 -0.002115781 0.013059009 0.035704504 -0.002936412 -0.000307053 0.020032952 0.003465135 0.012782000 -0.061267694 0.002390898 0.012954971 -0.011160793 0.006210811 0.005581822 -0.010608809 -0.001946589 -0.002626960 -0.009079310 -0.000467727 0.003070390 -0.006256148 0.007350735 -0.007453196 -0.001857080 -0.002484474 -0.007247368 -0.006669615 0.001259305 -0.001427895 -0.002641843 -0.002267813 -0.003794713 0.009258954 -0.009808101 -0.019861792 0.060689540 0.002153767 0.003337224 -0.010506959 -0.003682479 0.006410560 0.008001750 -0.007149506 -0.013592126 -0.006492345 -0.003483673 0.009888876 -0.001770631 0.003664310 -0.002218495 -0.035059710 -0.003287592 -0.002424404 0.015817151 -0.003001454 -0.000427283 -0.005913854 0.000601057 -0.000972438 0.008037345 0.007560530 0.000379203 -0.002412040 -0.001573553 0.000172260 -0.000740075 -0.001111706 0.000144371 0.002705012 0.002974209 -0.003216494 -0.003833687 0.001029215 -0.000445324 0.000212072 0.005206801 -0.007691506 0.003184073 0.000673133 0.002093241 -0.004229970 -0.001108473 0.001553293 0.002057583 0.001169914 -0.002465145 0.003743721 0.004024604 0.001700924 0.010592577 0.004674892 0.003250706 -0.002247081 -0.001778501 0.004982366 -0.001020521 -0.000450691 -0.002023032 0.001530880 -0.005754792 -0.003165993 0.002200051 0.061267694 0.011584516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.48798293468 -1186.48824636400 -0.000263429317 -1186.48824655877 -0.000000194777 -1186.48824697807 -0.000000419294 -1186.48826130416 -0.000014326091 -1186.48826053393 0.000000770225 -1186.48826187168 -0.000001337743 -1186.48826197426 -0.000000102586 -1186.48826200045 -0.000000026193 -1186.48826200090 -0.000000000442 -1186.48826200101 -0.000000000117 -1186.48826200101 0.000000000009 -1186.48826200 12 1.181580937930e+03 -5.495209891871e+03 1.773518255000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.685431 -18.777043 -18.718091 -14.016824 -14.013187 -10.016963 -9.966251 -9.955131 -9.944033 -9.942306 -9.913962 -9.904197 -9.903848 -9.902829 -9.902286 -9.898726 -9.897123 -9.164081 -6.989486 -6.976593 -6.976095 -0.949152 -0.943300 -0.846911 -0.832685 -0.774759 -0.762234 -0.714318 -0.684600 -0.670678 -0.663981 -0.619066 -0.584312 -0.552564 -0.544770 -0.531536 -0.523310 -0.511666 -0.474177 -0.458872 -0.445550 -0.419093 -0.414286 -0.408908 -0.398397 -0.394241 -0.390970 -0.383792 -0.369960 -0.369067 -0.353266 -0.345864 -0.342991 -0.337653 -0.322864 -0.320002 -0.314924 -0.307805 -0.297396 -0.285935 -0.256592 -0.251653 -0.244488 -0.223437 -0.217990 -0.210989 -0.205312 -0.199756 -0.036707 -0.033528 -0.028449 0.011083 0.022564 0.052769 0.084693 0.095318 0.097032 0.101482 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1.707988 1.736350 5.910443 5.915503 5.926919 8.643658 22.321245 22.387384 22.483534 22.518119 22.560668 22.577659 22.599954 22.618955 22.644468 22.663136 22.686555 22.781518 31.482922 31.523622 41.507468 41.573471 217.513922 137.017182 29.118316 29.118135 22.046330 22.045544 15.960438 15.959133 15.957920 15.958878 15.958568 15.954543 15.955428 15.955198 15.956119 15.956016 15.954678 15.956429 21.398314 20.480220 20.496900 20.497692 2.327544 2.485662 2.228971 1.880873 1.522052 2.446881 1.682162 1.620999 1.612660 1.942906 1.579447 1.714481 1.498765 1.533161 1.611637 1.463451 1.440731 1.435296 1.186528 1.253594 1.246539 1.274368 1.312311 1.430719 1.319520 1.368946 1.387595 1.322598 1.199710 1.472187 1.664963 1.692804 1.432673 1.599715 1.523250 1.080367 1.632689 1.451385 1.739835 2.320150 2.292034 2.169528 1.214181 1.250846 2.077391 2.151255 1.993127 1.412491 1.403473 2.401591 2.099290 1.659258 1.341741 1.632613 1.172561 1.450124 1.468486 1.301373 1.342440 1.499311 1.308570 1.508168 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16.547908 34.750189 57.408667 57.395363 57.408229 57.414631 57.406375 57.408285 57.382226 57.400989 57.378723 57.389180 57.396136 57.381813 80.072898 80.074539 105.847988 105.845362 561.686294 1.181580937930D+03 PT3978.500S 2018-04-23T04:15:34.000+02:00 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 34 Cl O O N N 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 H -0.041447 -0.466307 -0.267522 -0.388168 -0.374314 -0.110359 -0.251872 0.468088 -0.724225 -0.407842 -0.419102 0.299148 -0.232954 -0.217579 -0.378704 -0.270018 -0.591588 0.273221 0.213950 0.193693 0.216414 0.259465 0.283213 0.229383 0.285283 0.350728 0.228012 0.244461 0.286174 0.258576 0.242583 0.234291 0.261949 0.313369 0.00000 -10.01696 -9.96625 -9.95513 -9.94403 -9.94231 -9.91396 -9.90420 -9.90385 -9.90283 -9.90229 -9.89873 -9.89712 -9.16408 -6.98949 -6.97659 -6.97609 -0.94915 -0.94330 -0.84691 -0.83269 -0.77476 -0.76223 -0.71432 -0.68460 -0.67068 -0.66398 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|19 H 1S|2S|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 0.74382 1.22405 0.97380 1.01275 1.07827 0.93179 1.80280 1.79996 1.78473 0.22797 0.22812 0.22918 0.91679 0.88091 0.68897 0.99153 0.95256 0.62423 1.13234 0.85947 0.94218 0.92668 1.27825 1.12958 1.02987 0.47773 0.36198 0.33473 1.13250 0.85924 0.96838 0.85813 1.25653 1.12208 1.00919 0.45700 0.42711 0.23274 1.15911 0.83121 0.81744 0.71853 0.95956 1.19493 0.97060 0.13992 0.47553 0.13623 1.15912 0.83125 0.81939 0.70272 0.98570 1.16633 0.96946 0.15964 0.44467 0.14797 1.17436 0.81411 0.73268 0.55070 0.77752 0.87577 0.93661 -0.01476 0.03740 0.18288 1.17446 0.81395 0.73757 0.66075 0.93027 0.90305 0.70705 0.20224 0.09617 0.03498 1.17439 0.81393 0.75539 0.40742 0.78813 0.87818 0.92195 0.15077 -0.14348 -0.20506 1.17425 0.81430 0.72460 0.69526 0.91966 0.87155 0.91718 0.22593 0.14858 0.22683 1.17437 0.81406 0.75049 0.54874 0.78956 0.90882 0.91846 0.24475 0.11207 0.12654 1.17439 0.81403 0.75129 0.56384 0.77097 0.90044 0.94151 0.21404 0.05892 0.22252 1.17450 0.81446 0.79330 0.11812 0.84392 0.78429 0.86177 0.09087 0.14893 0.04883 1.17442 0.81415 0.75537 0.52248 0.77493 0.89904 0.92999 0.21133 0.02987 0.12400 1.17442 0.81413 0.75519 0.52420 0.77594 0.90336 0.92306 0.22997 0.06040 0.05767 1.17429 0.81432 0.73295 0.60607 0.85185 0.85252 0.94246 0.10991 0.04027 0.22450 1.17442 0.81417 0.75477 0.53719 0.77896 0.91753 0.90603 0.22877 0.15293 -0.01607 1.17451 0.81407 0.73989 0.75913 0.98380 0.88700 0.69994 0.27594 0.11077 0.09869 0.50880 0.22238 0.51465 0.27232 0.51050 0.29042 0.50966 0.27971 0.50827 0.23513 0.49221 0.21290 0.51620 0.25855 0.51283 0.20837 0.48747 0.15956 0.51620 0.25786 0.51588 0.25723 0.49388 0.21035 0.50159 0.23323 0.51206 0.24630 0.51590 0.25533 0.51002 0.22872 0.50750 0.19899 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 Cl O O N N 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 H -0.092234 -0.472808 -0.322896 -0.403050 -0.386243 -0.067269 -0.260481 0.458374 -0.718146 -0.387861 -0.411955 0.321016 -0.235581 -0.218330 -0.349132 -0.248697 -0.543732 0.268825 0.213025 0.199077 0.210635 0.256606 0.294888 0.225255 0.278801 0.352966 0.225936 0.226887 0.295769 0.265180 0.241645 0.228766 0.261261 0.293503 0.00000 5.13679912e-01 -5.95760195e-01 2.94248755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3056 -1.5143 0.7479 2.1347 -102.5713 -103.3958 -109.4629 -7.9990 0.0581 -10.7254 2.5721 1.7475 -4.3196 -7.9990 0.0581 -10.7254 75.5142 -11.1272 -20.5197 58.2981 -45.8453 -39.7375 40.8666 2.5812 -5.1369 10.6163 -3183.9606 -2330.5974 -781.1595 220.4417 171.4189 215.4678 -113.0211 17.9901 -107.3019 -979.3196 -682.3504 -499.8404 -104.4745 48.8575 73.8136 0 -1186.488262 8.454E-9 1.778E-5 1.9122661,1.2992516,-3.2115177,-5.9470703,0.0431815,-7.9740996 C01 [X(C12H17Cl1N2O2)] 0.5136799 -0.5957602 0.2942488 @ -0.000002636 0.000001907 0.000026642 -0.000033308 -0.000021845 -0.000007549 0.000003698 0.000019398 -0.000008411 -0.000034479 0.000016263 -0.000017479 0.000001467 0.000034145 -0.000039305 0.000003044 -0.000043366 -0.000029192 0.000019841 0.000023486 0.000030285 0.000012213 -0.000007179 -0.000025466 -0.000008107 0.000025780 0.000011572 -0.000006757 -0.000021651 0.000006497 0.000002272 0.000025380 0.000016550 -0.000014726 -0.000049214 0.000010941 -0.000008781 0.000036387 -0.000004679 -0.000004480 -0.000021669 0.000026039 0.000017534 -0.000016240 0.000025685 0.000005638 0.000006222 -0.000029787 0.000010102 -0.000019552 -0.000014180 -0.000008270 0.000012918 0.000018067 -0.000019193 -0.000005129 -0.000028832 -0.000002074 0.000007693 0.000005613 0.000022881 -0.000010603 -0.000016369 0.000006534 -0.000016503 -0.000008514 0.000034194 0.000022802 0.000030671 0.000000601 -0.000004530 -0.000014012 -0.000003141 -0.000008027 -0.000003284 0.000024109 0.000009666 -0.000000028 -0.000007246 0.000000316 -0.000012275 0.000001840 0.000011055 0.000004817 0.000007742 -0.000010959 0.000022212 0.000004507 -0.000007388 0.000021458 -0.000010764 -0.000009030 -0.000001794 -0.000011172 0.000008535 -0.000005089 -0.000002211 0.000003105 0.000009975 -0.000000871 0.000007824 -0.000000778 239.59359999999987 AuxInfo=1/0/N:9,16,13,14,10,11,17,15,6,8,7,12,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1/rA:34ClOO1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s7;s6;s8;s8;s3s4s5;s10;s11;s5;s13s14;s1s15;s6;s7;s9;s9;s9;s4;s10;s11;s2;s13;s14;s5;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000294323 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:9,16,13,14,10,11,17,15,6,8,7,12,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1/rA:34ClOO1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s7;s6;s8;s8;s3s4s5;s10;s11;s5;s13s14;s1s15;s6;s7;s9;s9;s9;s4;s10;s11;s2;s13;s14;s5;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22042.inp" -scrdir="/scratch/" chk=000294323-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 000294323 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 16 16 14 14 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 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 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 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 (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| 0.000182 0.000051 0.090080 0.029169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.917126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.6224274080 212 488 212 68 68 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 34 34 34 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 0 239.59359999999987 AuxInfo=1/0/N:9,16,13,14,10,11,17,15,6,8,7,12,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1/rA:34ClOO1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s7;s6;s8;s8;s3s4s5;s10;s11;s5;s13s14;s1s15;s6;s7;s9;s9;s9;s4;s10;s11;s2;s13;s14;s5;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.637358 0.000000 5.053554 4.977066 0.000000 5.109308 2.895351 2.343909 0.000000 3.242141 4.871092 2.343323 2.351632 0.000000 6.336089 2.483200 2.866884 1.467232 3.716675 0.000000 6.514622 1.479421 4.020104 2.468569 4.536421 1.565254 0.000000 5.657335 2.429196 3.979041 2.947803 4.342827 2.558534 1.523707 0.000000 7.600653 3.025614 3.878756 2.494478 4.731505 1.545007 2.580099 3.931397 0.000000 6.004011 3.753494 3.904233 3.711990 4.808131 3.194141 2.538688 1.417286 4.591022 0.000000 4.905201 2.739434 4.677215 3.467623 4.338470 3.574555 2.564651 1.415390 4.913510 2.442824 0.000000 4.377761 4.173521 1.273606 1.393154 1.400212 2.493299 3.536616 3.556828 3.568632 3.919346 3.991433 0.000000 5.676268 4.879597 4.541404 4.701971 5.223193 4.470784 3.843049 2.456585 5.934107 1.411774 2.824412 4.612795 0.000000 4.489707 4.150712 5.216454 4.508126 4.788110 4.748593 3.860289 2.454418 6.186362 2.820482 1.413843 4.669316 2.443977 0.000000 2.821582 6.238715 2.824349 3.708697 1.461892 4.951317 5.771414 5.349569 6.006712 5.526093 5.291752 2.479636 5.640399 5.404028 0.000000 4.921419 5.043274 5.158877 5.040326 5.212653 5.119175 4.364462 2.841778 6.623725 2.449452 2.452143 4.950132 1.414936 1.413584 5.577800 0.000000 1.905403 6.609967 3.640888 4.503183 2.498602 5.619468 6.103915 5.305758 6.900099 5.320305 5.020042 3.381308 5.055180 4.730238 1.531964 4.747888 0.000000 6.480340 3.429559 2.349832 2.065622 3.870011 1.104849 2.187266 2.765338 2.172592 2.872229 3.961518 2.498410 4.099979 4.923215 4.866202 4.984493 5.474119 0.000000 7.555398 2.130153 4.701477 3.414900 5.547798 2.180810 1.111730 2.172828 2.767607 2.782306 3.348465 4.433722 4.146180 4.546979 6.735372 4.870761 7.054296 2.527956 0.000000 7.704343 2.773336 4.584334 2.756709 4.939814 2.208414 2.904725 4.315590 1.106908 5.231130 5.056117 4.002996 6.546403 6.406868 6.319491 7.054298 7.246663 3.104459 3.209628 0.000000 8.506118 3.370658 4.619791 3.454097 5.724167 2.202175 2.806633 4.216595 1.106920 4.731133 5.344711 4.485249 6.131608 6.616987 6.956353 6.955283 7.763250 2.564070 2.534284 1.797917 0.000000 7.773091 4.039550 3.649965 2.772449 4.677718 2.179118 3.529041 4.728101 1.102575 5.230017 5.708336 3.523099 6.509845 6.898758 5.832512 7.249606 6.899329 2.465897 3.754189 1.779603 1.790072 0.000000 4.931835 2.527974 3.255896 1.022997 2.533916 2.123334 2.651360 3.131285 2.921320 4.179360 3.288077 2.108893 5.103219 4.399623 3.987198 5.197209 4.715015 2.961252 3.690139 2.793718 3.893586 3.344067 0.000000 6.817270 4.152993 3.854724 3.944432 5.241558 3.120660 2.740040 2.184514 4.330698 1.097335 3.440451 4.140910 2.171943 3.917765 5.941561 3.439326 5.902532 2.519410 2.659432 5.140869 4.293612 4.882028 4.590465 0.000000 5.046346 2.325499 5.174122 3.531245 4.474973 3.776058 2.761655 2.166669 4.908733 3.428865 1.093531 4.274796 3.917676 2.185492 5.574290 3.446910 5.441980 4.420471 3.613945 4.807118 5.408352 5.750519 3.044091 4.338118 0.000000 7.496740 0.989274 5.482703 3.362781 5.500646 2.756489 2.026395 3.277718 2.759082 4.496767 3.718830 4.728297 5.716226 5.127645 6.913360 5.981588 7.424020 3.745929 2.304991 2.296546 2.949364 3.809809 3.026251 4.717954 3.273789 0.000000 6.304735 5.865021 4.942975 5.504929 5.906191 5.200744 4.712482 3.446341 6.614559 2.174826 3.920137 5.258405 1.095746 3.439053 6.134349 2.181386 5.481146 4.637392 4.873882 7.335376 6.732608 7.100862 6.019951 2.494187 5.013337 6.650935 0.000000 4.275317 4.764805 6.012082 5.208824 5.208558 5.622353 4.738491 3.444250 7.014507 3.916139 2.176296 5.346156 3.438264 1.095665 5.742304 2.178618 4.936712 5.892628 5.474021 7.113906 7.506686 7.727141 4.934717 5.013428 2.516798 5.735734 4.346933 0.000000 2.932892 4.582239 3.244206 2.535283 1.021942 3.969117 4.548390 4.350593 4.949504 5.058002 4.066898 2.106842 5.459073 4.549679 2.129855 5.229290 2.849388 4.358566 5.631050 4.951056 5.965422 5.044620 2.291480 5.637317 3.985009 5.238675 6.266558 4.803645 0.000000 3.800056 6.615864 2.353436 3.903560 2.072296 4.950418 5.940638 5.588180 5.940829 5.551049 5.783640 2.527663 5.707901 5.927964 1.106433 5.891656 2.148206 4.647951 6.795647 6.413243 6.823524 5.627034 4.424139 5.776214 6.191003 7.233721 6.047548 6.412036 2.985850 0.000000 2.990274 6.951029 3.738697 4.428168 2.115833 5.767198 6.639046 6.307974 6.673531 6.586741 6.150594 3.312091 6.706149 6.271308 1.105171 6.549722 2.174266 5.777647 7.636121 6.869735 7.683931 6.419436 4.563303 7.014656 6.297798 7.575863 7.217441 6.483783 2.499010 1.795869 0.000000 5.051867 6.105942 5.922669 6.013283 5.889053 6.172458 5.460226 3.937667 7.690535 3.443072 3.445862 5.777630 2.182359 2.181825 6.031187 1.095889 4.968150 5.982394 5.947267 8.129129 8.030506 8.277264 6.160754 4.343568 4.355108 7.053349 2.515840 2.513217 5.907282 6.352677 6.956761 0.000000 2.434712 7.697235 4.376543 5.526660 3.458305 6.608780 7.135784 6.293339 7.869387 6.162191 6.023039 4.318936 5.751143 5.594058 2.201493 5.447301 1.100537 6.366436 8.049666 8.260819 8.718623 7.792099 5.785655 6.691127 6.489867 8.509831 6.016458 5.745173 3.858887 2.523959 2.529394 5.490333 0.000000 2.435643 6.133924 3.344312 4.250321 2.744401 5.152536 5.478325 4.519616 6.553977 4.364771 4.314625 3.217990 3.991195 3.928357 2.198187 3.752759 1.099635 4.911116 6.356053 6.994826 7.311921 6.659892 4.559916 4.968919 4.914775 6.991298 4.384988 4.281209 3.142809 2.549338 3.104233 3.992801 1.819785 0.000000 C12H17ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:9,16,13,14,10,11,17,15,6,8,7,12,1,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1/rA:34ClOO1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s7;s6;s8;s8;s3s4s5;s10;s11;s5;s13s14;s1s15;s6;s7;s9;s9;s9;s4;s10;s11;s2;s13;s14;s5;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4868602 0.3105116 0.2372148 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= 9870 NPrTT= 49235 LenC2= 9025 LenP2D= 29132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 203 203 203 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1186.15172912338 -1186.08673602727 0.064993096101 -1186.36720038534 -0.280464358065 -1186.30059437433 0.066606011008 -1186.45254796299 -0.151953588661 -1186.48753859910 -0.034990636103 -1186.48805492431 -0.000516325216 -1186.48826430286 -0.000209378546 -1186.48827716939 -0.000012866536 -1186.48817589786 0.000101271536 -1186.48817575150 0.000000146361 -1186.48817644244 -0.000000690946 -1186.48817653758 -0.000000095136 -1186.48817660362 -0.000000066046 -1186.48817660606 -0.000000002434 -1186.48817660628 -0.000000000224 -1186.48817660628 -0.000000000003 -1186.48817661 17 1.181581267745e+03 -5.495210458540e+03 1.773518586781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736070. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 2.61D+02 5.21D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 7.43D+01 1.70D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 3.88D-01 5.05D-02. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 1.28D-04 8.06D-04. 68 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 1.41D-08 1.11D-05. 4 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 9.32D-13 7.27D-08. 2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 3.58D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.155 29.117 137.593 -2.348 -0.177 148.789 259.770 62.117 210.654 -16.992 -4.660 325.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2355.900S 2018-04-23T04:25:32.000+02:00 -100.68541 -18.77703 -18.71809 -14.01681 -14.01319 -10.01696 -9.96624 -9.95513 -9.94404 -9.94230 -9.91396 -9.90420 -9.90385 -9.90283 -9.90228 -9.89873 -9.89712 -9.16406 -6.98947 -6.97657 -6.97608 -0.94915 -0.94330 -0.84691 -0.83269 -0.77476 -0.76222 -0.71432 -0.68460 -0.67068 -0.66398 -0.61907 -0.58431 -0.55256 -0.54477 -0.53154 -0.52331 -0.51166 -0.47417 -0.45887 -0.44555 -0.41909 -0.41429 -0.40891 -0.39839 -0.39424 -0.39097 -0.38379 -0.36996 -0.36907 -0.35326 -0.34586 -0.34299 -0.33765 -0.32286 -0.32000 -0.31493 -0.30781 -0.29740 -0.28593 -0.25658 -0.25163 -0.24448 -0.22344 -0.21799 -0.21098 -0.20531 -0.19975 -0.03670 -0.03353 -0.02845 0.01108 0.02257 0.05278 0.08470 0.09531 0.09704 0.10148 0.10374 0.10704 0.11363 0.11599 0.12958 0.13641 0.14162 0.14576 0.15040 0.15479 0.15894 0.16556 0.17009 0.17318 0.18504 0.19786 0.19826 0.20418 0.21366 0.22694 0.22972 0.24052 0.25114 0.25701 0.26762 0.27318 0.28121 0.28314 0.28853 0.29897 0.31502 0.31696 0.33145 0.33656 0.34696 0.35094 0.35558 0.35879 0.37010 0.37311 0.37454 0.38674 0.39670 0.40023 0.40651 0.41491 0.41991 0.42146 0.44075 0.45113 0.45957 0.47328 0.49355 0.49627 0.50894 0.52348 0.53747 0.56336 0.57954 0.58941 0.60308 0.61408 0.61904 0.62862 0.63580 0.66082 0.66747 0.68095 0.69839 0.71062 0.72986 0.73160 0.75533 0.77600 0.79667 0.80757 0.82654 0.83674 0.84930 0.85636 0.88515 0.90364 0.91305 0.92009 0.93005 0.94913 0.95021 0.96900 1.00855 1.02753 1.03201 1.03931 1.05883 1.06815 1.09627 1.10355 1.11068 1.11714 1.12941 1.14240 1.15521 1.17515 1.20775 1.22598 1.26717 1.32184 1.34743 1.36849 1.43048 1.49676 1.51051 1.70797 1.73637 5.91048 5.91551 5.92693 8.64367 22.32124 22.38738 22.48354 22.51812 22.56067 22.57766 22.59996 22.61896 22.64447 22.66314 22.68655 22.78152 31.48293 31.52362 41.50749 41.57347 217.51394 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 Cl O O N N 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 H -0.092208 -0.472888 -0.322946 -0.403378 -0.386255 -0.067015 -0.260198 0.458162 -0.718201 -0.387651 -0.411984 0.321392 -0.235647 -0.218157 -0.349204 -0.248725 -0.543863 0.268729 0.212949 0.199074 0.210637 0.256582 0.294916 0.225146 0.278843 0.352948 0.225930 0.226809 0.295749 0.265187 0.241681 0.228773 0.261284 0.293529 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 Cl O O N N C C C C C C C C C C C C -0.092208 -0.119940 -0.322946 -0.108462 -0.090505 0.201714 -0.047249 0.458162 -0.051908 -0.162505 -0.133140 0.321392 -0.009717 0.008652 0.157664 -0.019952 0.010950 0.00000 -7.12890744e-01 -2.76668184e-01 -3.47808643e-01 1.64155071e+02 2.91172871e+01 1.37592961e+02 -2.34847785e+00 -1.76916740e-01 1.48789433e+02 -11.4053 -10.0252 -7.6379 -0.0024 -0.0013 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