Gaussian 09 GINC-KIMIK2027 CBGUSER 000256689 EM64L-G09RevD.01 23-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 291.62839999999983 0 1 AuxInfo=1/0/N:21,13,14,16,17,8,19,12,9,15,11,18,10,20,1,7,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.1/rA:32ClOO1NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s4;s8;s4s6;s5s10;s4s5;s9;s9;;s13s15;s14s15;s1s7s11;s6s7;s2s3s15;s2;s8;s8;s12;s13;s14;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1114.inp" -scrdir="/scratch/" chk=000256689.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 000256689 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 15 16 17 19 21 21 21 18 20 21 20 8 10 12 11 12 10 19 18 19 9 22 23 13 14 11 18 24 16 25 17 26 16 17 20 27 28 29 30 31 32 1.7025 1.3798 1.4537 1.2101 1.4734 1.3962 1.4305 1.4016 1.3394 1.3724 1.3523 1.3474 1.3854 1.5125 1.1155 1.1226 1.4021 1.4021 1.4521 1.414 1.0832 1.3959 1.0889 1.3958 1.0935 1.404 1.4027 1.4837 1.0946 1.0944 1.104 1.0946 1.095 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 8 10 11 10 18 4 4 4 9 9 22 8 8 13 4 4 6 5 5 10 4 4 5 9 9 16 9 9 17 16 16 17 13 13 15 14 14 15 1 1 7 6 6 7 2 2 3 2 2 2 30 30 31 2 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 10 12 12 12 19 19 9 22 23 22 23 23 13 14 14 6 11 11 10 18 18 5 24 24 16 25 25 17 26 26 17 20 20 15 27 27 15 28 28 7 11 11 7 29 29 3 15 15 30 31 32 31 32 32 116.2765 126.1302 127.4229 106.2947 105.9748 113.916 118.892 110.9513 109.0267 108.8049 111.7258 109.9428 106.241 120.0629 119.5931 120.3425 130.3007 105.6216 124.0731 109.7367 134.2523 116.0111 112.3499 121.7427 125.9054 119.8137 120.6228 119.5635 119.9242 120.0555 120.0199 120.3198 118.0054 121.6748 119.8384 120.6191 119.5424 119.761 120.5247 119.7143 118.7485 120.7498 120.5017 126.6057 117.7661 115.6282 121.4155 110.4188 128.1656 109.5915 102.4497 109.5617 112.1211 110.7048 112.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 10 10 10 12 12 12 8 8 12 12 8 8 10 10 12 12 11 11 19 19 10 10 19 19 18 18 4 4 22 22 23 23 8 8 14 14 8 8 13 13 4 4 6 6 5 5 10 10 9 9 25 25 9 9 26 26 17 17 20 20 16 16 20 20 16 16 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 15 15 15 20 20 21 21 21 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 12 12 10 10 19 19 18 18 19 19 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 3 15 30 31 32 9 22 23 9 22 23 6 11 6 11 5 24 5 24 10 18 4 24 4 11 7 29 1 11 6 29 13 14 13 14 13 14 16 25 16 25 17 26 17 26 5 18 5 18 1 7 1 7 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 2 3 2 3 0.2366 -179.8217 -60.7397 -179.9429 60.9107 -91.6619 144.8807 29.4162 83.23 -40.2274 -155.6919 -3.5891 177.1799 -179.3644 1.4046 -177.2238 3.2645 -1.5205 178.9679 0.0116 -179.9473 0.921 -179.5917 -178.8685 0.2374 -0.0964 179.9653 179.9941 0.0186 -0.0286 179.9109 -107.4653 72.9622 14.4289 -165.1436 132.1294 -47.443 -179.4002 0.5253 0.169 -179.9055 179.5625 -0.6598 -0.0088 179.769 -0.9249 179.0423 179.7831 -0.2497 0.0899 -179.9351 -179.8671 0.108 -0.1627 179.9107 179.911 -0.0156 -0.1562 179.8616 -179.934 0.0838 -0.0022 179.9252 -179.9659 -0.0385 0.1623 -179.8553 -179.8754 0.1069 179.4765 -0.5869 -0.4866 179.45 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9645 LenP2D= 30968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.66D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00604 0.00966 0.00982 0.01148 0.01468 0.01673 0.01683 0.01729 0.01746 0.01959 0.01963 0.02047 0.02070 0.02082 0.02098 0.02099 0.02101 0.02110 0.02114 0.02123 0.03006 0.04268 0.04912 0.04942 0.05907 0.06470 0.10157 0.10269 0.10637 0.13166 0.13806 0.15569 0.15975 0.16000 0.16000 0.16007 0.16023 0.16026 0.16346 0.17237 0.21605 0.22055 0.22510 0.23092 0.23729 0.24074 0.24619 0.24948 0.24984 0.24998 0.25000 0.25021 0.25149 0.26384 0.28238 0.28336 0.31367 0.32055 0.32242 0.33307 0.33645 0.34214 0.34275 0.34287 0.34303 0.34344 0.34402 0.34451 0.34947 0.35547 0.35962 0.37893 0.39537 0.40589 0.41589 0.41723 0.42454 0.45065 0.45479 0.45564 0.46028 0.46924 0.47324 0.49265 0.50524 0.52307 0.52619 0.55668 0.92494 RFO step: Lambda=-5.87530213D-08. 1 2 0.00066702 0.00000022 0.00000017 0.00000004 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 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 3.41956 2.64064 2.80023 2.37329 2.80096 2.63426 2.65290 2.65364 2.54272 2.56532 2.57626 2.53879 2.59783 2.88141 2.08607 2.08732 2.67692 2.68191 2.72161 2.66930 2.05683 2.66331 2.07275 2.66048 2.07178 2.67817 2.68252 2.82133 2.06884 2.06583 2.06448 2.08419 2.07638 2.08424 2.01439 2.19128 2.23995 1.85154 1.81504 1.96651 2.07269 1.97330 1.88676 1.84696 1.93377 1.93014 1.88900 2.10500 2.09535 2.08282 2.23675 1.84049 2.20595 1.92956 2.35850 1.99512 1.98809 2.12485 2.17024 2.10263 2.09200 2.08855 2.10219 2.08540 2.09558 2.09045 2.05883 2.13391 2.09432 2.11858 2.07029 2.09395 2.10905 2.08017 2.06267 2.10291 2.11760 2.20849 2.04538 2.02932 2.14275 1.95522 2.18521 1.92397 1.82907 1.92334 1.94153 1.90441 1.94079 0.00243 -3.13944 -1.04131 -3.13196 1.06177 -1.73261 2.40318 0.38261 1.37351 -0.77389 -2.79446 -0.02008 3.12228 -3.13271 0.00965 -3.12164 0.02057 -0.01008 3.13213 0.00088 -3.14158 0.00565 -3.13658 -3.13370 0.00697 -0.00455 3.13969 -3.13878 0.00125 0.00072 3.13969 -1.95578 1.19292 0.16534 -2.96915 2.25993 -0.87455 -3.13920 -0.00157 -0.00467 3.13297 3.14044 0.00577 0.00587 -3.12881 -0.00682 3.13545 3.13553 -0.00539 0.00011 -3.13988 3.14081 0.00082 0.00045 3.14122 -3.13719 0.00358 -0.00284 -3.13942 3.13180 -0.00478 0.00262 -3.13818 3.14111 0.00031 -0.00142 3.13524 -3.13977 -0.00311 -3.13530 0.00601 0.00311 -3.13877 -0.00006 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00005 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00003 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 0.00001 -0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00014 0.00004 -0.00003 0.00011 0.00004 0.00006 -0.00001 0.00012 0.00002 0.00003 0.00008 0.00007 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00012 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 -0.00007 0.00006 -0.00002 -0.00002 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00002 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00009 0.00006 0.00003 0.00002 -0.00004 0.00002 -0.00006 0.00002 0.00003 -0.00002 -0.00008 -0.00002 0.00005 0.00001 0.00005 -0.00006 0.00008 -0.00006 -0.00006 -0.00006 0.00109 0.00117 0.00110 0.00112 0.00121 0.00113 -0.00006 0.00013 -0.00009 0.00010 0.00000 -0.00004 0.00003 -0.00001 0.00020 0.00013 -0.00014 -0.00010 0.00017 -0.00005 0.00014 -0.00043 -0.00004 0.00022 -0.00023 0.00033 0.00067 0.00066 0.00055 0.00054 0.00061 0.00060 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00005 -0.00019 -0.00014 -0.00001 0.00005 0.00021 -0.00006 0.00013 -0.00013 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 -0.00011 0.00003 -0.00045 0.00002 0.00002 -0.00012 -0.00009 -0.00002 0.00005 0.00008 -0.00006 -0.00002 0.00005 0.00012 -0.00006 0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00005 -0.00008 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00008 0.00001 0.00000 0.00002 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-0.00006 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00003 -0.00017 -0.00037 -0.00016 -0.00036 -0.00031 0.00006 -0.00002 -0.00001 -0.00004 0.00004 0.00003 0.00020 -0.00004 0.00000 0.00013 0.00018 -0.00009 0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00014 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00020 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00011 0.00004 -0.00005 0.00002 0.00001 -0.00005 -0.00006 0.00002 -0.00003 0.00002 0.00005 0.00001 -0.00007 -0.00004 0.00003 0.00001 0.00004 0.00002 -0.00006 -0.00005 -0.00006 0.00012 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00006 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00011 0.00015 -0.00004 0.00009 -0.00014 0.00006 -0.00010 0.00003 0.00007 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00004 -0.00050 -0.00049 -0.00052 0.00063 0.00059 0.00067 0.00091 0.00086 0.00095 0.00011 0.00010 -0.00012 -0.00013 -0.00006 -0.00026 0.00017 -0.00003 0.00005 0.00018 -0.00014 0.00007 -0.00014 -0.00013 0.00052 -0.00096 -0.00001 0.00045 -0.00070 0.00076 -0.00051 -0.00043 -0.00051 -0.00043 -0.00056 -0.00048 0.00011 0.00015 0.00003 0.00006 -0.00010 -0.00012 -0.00002 -0.00004 0.00005 -0.00005 0.00004 -0.00006 0.00023 -0.00024 0.00036 -0.00011 -0.00001 -0.00002 -0.00004 -0.00006 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00004 0.00004 0.00003 -0.00028 -0.00033 -0.00028 -0.00033 3.41925 2.64070 2.80022 2.37329 2.80092 2.63430 2.65293 2.65383 2.54268 2.56533 2.57639 2.53898 2.59774 2.88146 2.08609 2.08736 2.67689 2.68189 2.72164 2.66915 2.05684 2.66328 2.07273 2.66045 2.07176 2.67815 2.68252 2.82114 2.06884 2.06583 2.06450 2.08416 2.07637 2.08420 2.01450 2.19132 2.23990 1.85155 1.81505 1.96646 2.07262 1.97332 1.88672 1.84698 1.93382 1.93015 1.88893 2.10495 2.09538 2.08283 2.23679 1.84051 2.20589 1.92951 2.35844 1.99524 1.98811 2.12487 2.17020 2.10263 2.09200 2.08855 2.10217 2.08538 2.09562 2.09043 2.05889 2.13386 2.09432 2.11860 2.07026 2.09397 2.10907 2.08014 2.06256 2.10306 2.11756 2.20857 2.04523 2.02938 2.14265 1.95526 2.18528 1.92397 1.82902 1.92336 1.94155 1.90438 1.94083 0.00245 -3.13948 -1.04180 -3.13245 1.06125 -1.73197 2.40377 0.38327 1.37443 -0.77302 -2.79351 -0.01997 3.12238 -3.13283 0.00952 -3.12170 0.02031 -0.00991 3.13211 0.00093 -3.14141 0.00551 -3.13651 -3.13384 0.00684 -0.00403 3.13873 -3.13879 0.00170 0.00002 3.14045 -1.95629 1.19249 0.16483 -2.96958 2.25937 -0.87503 -3.13909 -0.00142 -0.00464 3.13303 3.14035 0.00565 0.00585 -3.12885 -0.00676 3.13541 3.13557 -0.00545 0.00034 -3.14012 3.14118 0.00071 0.00044 3.14120 -3.13723 0.00353 -0.00286 -3.13944 3.13180 -0.00478 0.00259 -3.13819 3.14108 0.00030 -0.00138 3.13528 -3.13974 -0.00308 -3.13558 0.00568 0.00283 -3.13910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.002398 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240365e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 15 16 17 19 21 21 21 18 20 21 20 8 10 12 11 12 10 19 18 19 9 22 23 13 14 11 18 24 16 25 17 26 16 17 20 27 28 29 30 31 32 1.8096 1.3974 1.4818 1.2559 1.4822 1.394 1.4039 1.4042 1.3455 1.3575 1.3633 1.3435 1.3747 1.5248 1.1039 1.1046 1.4166 1.4192 1.4402 1.4125 1.0884 1.4094 1.0969 1.4079 1.0963 1.4172 1.4195 1.493 1.0948 1.0932 1.0925 1.1029 1.0988 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 8 8 10 11 10 18 4 4 4 9 9 22 8 8 13 4 4 6 5 5 10 4 4 5 9 9 16 9 9 17 16 16 17 13 13 15 14 14 15 1 1 7 6 6 7 2 2 3 2 2 2 30 30 31 2 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 10 12 12 12 19 19 9 22 23 22 23 23 13 14 14 6 11 11 10 18 18 5 24 24 16 25 25 17 26 26 17 20 20 15 27 27 15 28 28 7 11 11 7 29 29 3 15 15 30 31 32 31 32 32 115.4162 125.5511 128.3397 106.0853 103.9939 112.6726 118.7562 113.062 108.1033 105.823 110.7969 110.5889 108.2317 120.6074 120.0545 119.3369 128.1561 105.4524 126.3915 110.5556 135.1322 114.3122 113.9093 121.7449 124.3458 120.4718 119.8626 119.6653 120.4465 119.4844 120.0678 119.7737 117.9622 122.2638 119.9957 121.3854 118.6189 119.9745 120.8398 119.1851 118.1825 120.488 121.3294 126.5371 117.1915 116.2713 122.7706 112.026 125.2034 110.2356 104.7977 110.1994 111.2415 109.1147 111.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 10 10 10 12 12 12 8 8 12 12 8 8 10 10 12 12 11 11 19 19 10 10 19 19 18 18 4 4 22 22 23 23 8 8 14 14 8 8 13 13 4 4 6 6 5 5 10 10 9 9 25 25 9 9 26 26 17 17 20 20 16 16 20 20 16 16 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 15 15 20 20 21 21 21 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 12 12 10 10 19 19 18 18 19 19 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 3 15 30 31 32 9 22 23 9 22 23 6 11 6 11 5 24 5 24 10 18 4 24 4 11 7 29 1 11 6 29 13 14 13 14 13 14 16 25 16 25 17 26 17 26 5 18 5 18 1 7 1 7 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 2 3 2 0.1395 -179.8765 -59.6625 -179.4483 60.835 -99.271 137.6922 21.9217 78.6965 -44.3404 -160.1108 -1.1503 178.8937 -179.4912 0.5528 -178.8565 1.1788 -0.5775 179.4579 0.0503 -179.9995 0.3238 -179.7127 -179.548 0.3993 -0.2606 179.891 -179.8388 0.0716 0.0412 179.8909 -112.0578 68.3493 9.4732 -170.1196 129.4847 -50.1081 -179.8631 -0.09 -0.2674 179.5058 179.9342 0.3303 0.3362 -179.2677 -0.3905 179.6481 179.6525 -0.3089 0.0066 -179.9017 179.9553 0.0471 0.0258 179.9789 -179.7478 0.2053 -0.1629 -179.8755 179.4387 -0.274 0.1499 -179.8045 179.9721 0.0177 -0.0815 179.6359 -179.8958 -0.1784 -179.6393 0.3443 0.1782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.62839999999983 AuxInfo=1/0/N:21,13,14,16,17,8,19,12,9,15,11,18,10,20,1,7,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.1/rA:32ClOO1NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s4;s8;s4s6;s5s10;s4s5;s9;s9;;s13s15;s14s15;s1s7s11;s6s7;s2s3s15;s2;s8;s8;s12;s13;s14;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.148837 0.000000 10.908901 2.260230 0.000000 4.977450 7.011996 7.303048 0.000000 3.294659 8.319523 8.554686 2.301673 0.000000 4.546122 7.391529 8.368841 2.512312 3.645805 0.000000 2.630695 8.941743 10.036303 4.109297 3.761355 2.445841 0.000000 6.420639 6.427162 6.584487 1.473386 3.719950 3.156658 5.255941 0.000000 7.075633 4.952398 5.094713 2.460142 4.430186 3.844023 5.908276 1.512517 0.000000 4.024515 7.375810 8.036066 1.396198 2.334061 1.372431 2.738472 2.558536 3.377929 0.000000 2.712830 8.189377 8.777236 2.269366 1.401598 2.495076 2.397645 3.708187 4.455195 1.452143 0.000000 4.574744 7.631348 7.670497 1.430539 1.339413 3.614661 4.522276 2.603656 3.349991 2.261994 2.189026 0.000000 8.009175 4.774839 4.298786 3.447464 5.104725 5.199738 7.140961 2.525494 1.402052 4.567325 5.444943 3.915432 0.000000 7.087978 4.099269 4.841445 3.139957 4.963348 3.602661 5.620334 2.519568 1.402116 3.535317 4.663944 4.159654 2.432662 0.000000 8.862814 2.352379 2.425800 5.027577 6.516931 5.969649 7.770887 4.303990 2.791515 5.694749 6.573354 5.617535 2.422800 2.420645 0.000000 8.854974 3.647167 2.905078 4.636890 6.123016 6.121553 7.984206 3.807209 2.420781 5.601536 6.429550 5.050171 1.395853 2.804351 1.404033 0.000000 8.028805 2.703499 3.662060 4.412555 6.004078 4.837703 6.656749 3.804088 2.422123 4.796145 5.781245 5.240923 2.806677 1.395777 1.402716 2.434624 0.000000 1.702504 8.935463 9.769932 3.582367 2.594158 2.844293 1.347383 4.945594 5.636622 2.430827 1.413963 3.590649 6.713587 5.593763 7.574111 7.608258 6.638770 0.000000 3.919269 8.198337 9.363682 3.642446 4.109803 1.352286 1.385360 4.481451 5.111294 2.284078 2.734415 4.473980 6.448576 4.718520 7.018320 7.291087 5.815432 2.353382 0.000000 10.015498 1.379793 1.210061 6.470948 7.809155 7.303435 8.980776 5.787170 4.274713 7.078637 7.881822 6.976129 3.763994 3.792907 1.483710 2.475689 2.520852 8.808342 8.262731 0.000000 11.375296 1.453660 2.667849 8.443133 9.654968 8.780950 10.226618 7.872084 6.387679 8.785585 9.543196 9.004917 6.107517 5.550549 3.703215 4.874049 4.155132 10.235228 9.520382 2.406837 0.000000 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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 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 N 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0.85922 0.97239 0.83714 1.14584 1.23245 1.03422 0.28750 0.37356 0.34338 1.15925 0.83095 0.83206 0.70953 1.04271 1.00634 1.02057 0.24547 0.13603 0.16572 1.15982 0.83025 0.89209 0.76527 0.93865 0.90188 1.06342 0.14938 0.05653 0.27442 1.15973 0.83034 0.88545 0.73734 0.98839 0.90182 1.04340 0.22236 -0.01620 0.26652 1.15975 0.83034 0.88793 0.72899 0.98266 1.04965 0.89699 0.22127 0.21291 -0.01728 1.17426 0.81418 0.72575 0.76135 0.82394 0.95106 0.88208 0.06679 0.24101 0.16217 1.17438 0.81398 0.75983 0.35168 0.87869 0.92758 0.79155 -0.11450 -0.25079 0.14103 1.17430 0.81412 0.76772 0.27616 0.84972 0.83974 0.89093 0.12613 -0.01852 0.12212 1.17427 0.81400 0.75887 0.34671 0.88339 0.87387 0.86048 0.04531 -0.02415 0.15725 1.17446 0.81416 0.78389 0.44011 0.84590 0.91932 0.78666 0.14914 0.14568 0.12864 1.17435 0.81401 0.75165 0.54754 0.90415 0.93717 0.79153 0.08673 0.20244 0.21509 1.17435 0.81397 0.75149 0.55953 0.91714 0.92602 0.79035 0.11361 0.08274 0.22438 1.17431 0.81389 0.75598 0.44791 0.88155 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-1906.2022 -1858.9433 -397.1940 74.4134 115.6106 54.7248 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 0 291.62839999999983 AuxInfo=1/0/N:21,13,14,16,17,8,19,12,9,15,11,18,10,20,1,7,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.1/rA:32ClOO1NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s4;s8;s4s6;s5s10;s4s5;s9;s9;;s13s15;s14s15;s1s7s11;s6s7;s2s3s15;s2;s8;s8;s12;s13;s14;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.529198 0.000000 11.311667 2.330177 0.000000 5.055526 7.154656 7.409737 0.000000 3.374131 8.467792 8.712541 2.304876 0.000000 4.642568 7.737283 8.631703 2.474722 3.646488 0.000000 2.715826 9.335406 10.390885 4.081673 3.771109 2.445390 0.000000 6.504086 6.538680 6.632273 1.482205 3.735407 3.097641 5.217152 0.000000 7.256417 5.049929 5.134143 2.508487 4.489632 3.919870 6.002047 1.524777 0.000000 4.098141 7.653458 8.270967 1.393988 2.338016 1.357510 2.709051 2.557889 3.481274 0.000000 2.804174 8.440928 9.016714 2.255492 1.404244 2.497393 2.402831 3.700758 4.537583 1.440214 0.000000 4.652669 7.699512 7.738291 1.403854 1.345547 3.565327 4.495690 2.597936 3.358508 2.235717 2.167076 0.000000 8.289634 4.844953 4.298830 3.547536 5.258690 5.300130 7.302706 2.555599 1.416565 4.717966 5.606828 4.018544 0.000000 7.248856 4.184279 4.889557 3.172291 4.973903 3.771077 5.758533 2.550810 1.419208 3.662442 4.736847 4.112885 2.447606 0.000000 9.179158 2.397173 2.442970 5.126616 6.640282 6.196752 8.043336 4.361016 2.836252 5.901869 6.765348 5.666679 2.447849 2.448287 0.000000 9.189866 3.698470 2.890328 4.747064 6.289993 6.290409 8.222863 3.852294 2.453126 5.793978 6.631221 5.148951 1.409365 2.826701 1.417226 0.000000 8.258866 2.776436 3.715737 4.471285 6.051425 5.064527 6.882782 3.847977 2.453812 4.968451 5.910129 5.221362 2.826747 1.407863 1.419530 2.453898 0.000000 1.809553 9.252988 10.077521 3.556494 2.603603 2.833863 1.343471 4.918083 5.720913 2.396784 1.412530 3.571645 6.883110 5.683918 7.806771 7.837758 6.804196 0.000000 4.002189 8.612188 9.704711 3.615578 4.116740 1.363300 1.374711 4.436892 5.207408 2.264547 2.739279 4.438495 6.586541 4.897142 7.295083 7.509415 6.076507 2.339179 0.000000 10.378717 1.397369 1.255892 6.581573 7.950815 7.569483 9.311511 5.853273 4.328538 7.310628 8.104685 7.036648 3.796166 3.832267 1.492984 2.494348 2.550833 9.088411 8.593991 0.000000 11.820845 1.481819 2.727795 8.613035 9.835964 9.181882 10.697949 8.004092 6.503505 9.105509 9.842018 9.096983 6.182615 5.665806 3.759860 4.924852 4.257949 10.617890 10.006958 2.434303 0.000000 7.061618 7.178063 6.937043 2.105318 4.070182 3.984657 5.997003 1.103898 2.176878 3.330821 4.294755 2.815941 2.651087 3.460548 4.866243 4.055605 4.625837 5.583513 5.293583 6.323801 8.606687 0.000000 6.710012 6.877177 7.191058 2.076008 4.350186 2.673014 5.021105 1.104565 2.174753 2.628240 3.983946 3.404031 3.331555 2.798961 4.857863 4.527052 4.148876 4.996690 4.022668 6.329266 8.348922 1.789305 0.000000 5.527933 7.716050 7.432337 2.182513 2.155856 4.561883 5.579621 2.905720 3.467054 3.273035 3.224814 1.088430 3.730387 4.444842 5.577486 4.837925 5.407749 4.610586 5.508139 6.890389 9.064459 2.793848 3.884509 0.000000 8.561362 5.821112 4.958163 3.747040 5.341411 5.776417 7.745605 2.762760 2.181066 5.064922 5.867982 4.022233 1.096853 3.443004 3.440080 2.172462 3.923589 7.221970 7.087054 4.666052 7.093084 2.400589 3.610214 3.508390 0.000000 6.673320 4.830828 5.854154 3.085405 4.829139 2.945815 4.911170 2.746877 2.178927 3.145783 4.290528 4.184040 3.439507 1.096337 3.443134 3.922994 2.175015 5.034380 3.963858 4.722214 6.285191 3.807622 2.679368 4.759510 4.346998 0.000000 10.064396 4.037142 2.547543 5.639905 7.056180 7.334130 9.240262 4.742631 3.453223 6.768234 7.534694 5.890909 2.189056 3.921255 2.166427 1.094782 3.437150 8.784136 8.564071 2.665753 5.024974 4.759092 5.460571 5.413664 2.522456 5.017551 0.000000 8.517497 2.412798 4.021115 5.220897 6.673010 5.399126 7.041262 4.729925 3.449214 5.482703 6.382960 5.997212 3.919849 2.180622 2.173376 3.439259 1.093191 7.097829 6.237742 2.766792 3.811707 5.595841 4.894445 6.289183 5.016671 2.517593 4.329630 0.000000 4.815348 8.945920 10.204695 4.544058 5.208575 2.100778 2.100672 5.157684 5.856767 3.261858 3.831035 5.478979 7.267502 5.398369 7.802032 8.127997 6.504917 3.305662 1.092474 9.047356 10.304908 6.034742 4.565093 6.533188 7.824597 4.371923 9.205500 6.537989 0.000000 12.656834 2.131372 2.701973 9.142164 10.520506 9.763346 11.438161 8.379875 6.873854 9.715675 10.543612 9.682344 6.429749 6.144722 4.105653 5.124248 4.762720 11.379132 10.663559 2.722309 1.102907 8.898311 8.685210 9.594897 7.270455 6.823462 5.082424 4.428379 10.935036 0.000000 11.921838 2.057862 3.793903 9.020661 10.207248 9.316585 10.712461 8.485598 7.033093 9.359075 10.086935 9.565128 6.901865 6.023611 4.454506 5.739794 4.645439 10.735896 10.025604 3.314049 1.098776 9.186021 8.740919 9.641595 7.876346 6.476592 5.970549 3.960248 10.233408 1.817090 0.000000 11.925248 2.130937 2.719040 8.888744 9.910127 9.646853 11.042133 8.380287 6.874320 9.434166 10.041871 9.209568 6.436610 6.141045 4.109011 5.133803 4.758410 10.844505 10.461873 2.730280 1.102933 8.936771 8.846663 9.096111 7.281319 6.818718 5.098343 4.420101 10.844692 1.797090 1.816648 0.000000 0.6113618 0.1074438 0.1031345 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= 223 223 224 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9542 LenP2D= 30570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -1368.06605794162 -1368.00380215537 0.062255786252 -1368.26155103322 -0.257748877849 -1368.21344706257 0.048103970643 -1368.33529244270 -0.121845380125 -1368.34473990659 -0.009447463895 -1368.34565777839 -0.000917871801 -1368.34585442562 -0.000196647227 -1368.34586789927 -0.000013473647 -1368.34580259945 0.000065299819 -1368.34580160098 0.000000998474 -1368.34580318387 -0.000001582891 -1368.34580330459 -0.000000120728 -1368.34580335110 -0.000000046504 -1368.34580335443 -0.000000003331 -1368.34580335462 -0.000000000188 -1368.34580335466 -0.000000000044 -1368.34580335468 -0.000000000014 -1368.34580335 18 1.363508981231e+03 -6.472928933921e+03 2.109831774526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25616958e+00 5.65997619e-01 1.01433267e+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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030576570 -0.003134229 -0.036284375 0.013153552 -0.011624470 0.007166106 -0.045060160 0.046469601 -0.025692303 0.008201772 0.001471569 -0.005951342 0.003414220 0.002592575 -0.008267981 -0.010296639 0.014307316 0.000063521 -0.003961821 -0.004167528 0.008947356 0.002484521 0.004341065 0.014179780 0.007487057 0.007936607 0.005946950 0.011850193 -0.008219825 -0.004486576 -0.012997259 0.007261596 0.009740521 0.001620285 -0.017224069 0.017086518 -0.000982749 0.004489853 -0.000983724 0.003415135 -0.008468216 0.002417032 -0.008522418 0.002932406 -0.004075746 -0.006747432 0.008070554 -0.004571520 0.000879228 -0.012902228 0.001840763 -0.028483320 0.004811791 0.031927144 0.008894041 -0.005820840 -0.006062842 0.038914807 -0.032098836 0.021180460 0.000901995 -0.006218646 0.001258737 0.000215632 -0.006578634 -0.003443215 0.001862282 0.001828636 -0.011432444 -0.001052991 0.002911206 -0.001091729 0.001975223 0.004775188 0.000580991 0.001502299 -0.000343225 0.001299666 -0.001346750 -0.001081198 -0.000304419 -0.000590804 0.001591564 -0.000318188 -0.000802455 0.005908357 -0.004393927 -0.006611124 0.000466487 0.000524976 -0.005640859 -0.003887964 -0.001767273 -0.004252029 -0.000396463 -0.005032915 0.046469601 0.012741480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1368.35864951378 -1368.35880588937 -0.000156375587 -1368.35880552626 0.000000363108 -1368.35879549442 0.000010031843 -1368.35878902034 0.000006474078 -1368.35879663555 -0.000007615212 -1368.35879656709 0.000000068456 -1368.35879675561 -0.000000188516 -1368.35879675755 -0.000000001940 -1368.35879675852 -0.000000000964 -1368.35879675857 -0.000000000053 -1368.35879675856 0.000000000004 -1368.35879676 12 1.362948341057e+03 -6.430010935250e+03 2.088667146010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712691 -18.818103 -18.769264 -14.095412 -14.039980 -14.031684 -14.027492 -10.039492 -10.021551 -10.006270 -9.996422 -9.991371 -9.979969 -9.972358 -9.958971 -9.949815 -9.944575 -9.935610 -9.933426 -9.932928 -9.931264 -9.191492 -7.017427 -7.004117 -7.002472 -1.017746 -0.985680 -0.939344 -0.932304 -0.871264 -0.844397 -0.808709 -0.781787 -0.744093 -0.724889 -0.703882 -0.689942 -0.658521 -0.630883 -0.620883 -0.587970 -0.577048 -0.551370 -0.527540 -0.521856 -0.504858 -0.492106 -0.470220 -0.464957 -0.444522 -0.437444 -0.433275 -0.431856 -0.421202 -0.418668 -0.407675 -0.400213 -0.394520 -0.390594 -0.382172 -0.375823 -0.372585 -0.345848 -0.341320 -0.339039 -0.328401 -0.312384 -0.288112 -0.282593 -0.274881 -0.268187 -0.267613 -0.255180 -0.253590 -0.248863 -0.243485 -0.239511 -0.228758 -0.102625 -0.102132 -0.070014 -0.064757 -0.036221 -0.021816 -0.015187 0.033002 0.062701 0.066865 0.071991 0.072636 0.080492 0.086854 0.091609 0.104228 0.119450 0.124252 0.128742 0.135064 0.142048 0.145906 0.153309 0.160769 0.165314 0.177480 0.179896 0.186075 0.194021 0.204181 0.210929 0.216391 0.220622 0.229964 0.232449 0.237764 0.244970 0.248826 0.254296 0.259935 0.266219 0.272745 0.276741 0.285031 0.291867 0.295391 0.304103 0.305866 0.313525 0.316937 0.319554 0.326479 0.330845 0.341505 0.345233 0.355260 0.367188 0.369621 0.378205 0.380477 0.389991 0.398482 0.403316 0.411691 0.421172 0.424219 0.427529 0.438195 0.450280 0.462000 0.473347 0.477178 0.488966 0.498293 0.502719 0.517775 0.538744 0.543447 0.560698 0.574271 0.596376 0.602929 0.604762 0.617548 0.630780 0.635967 0.645791 0.653877 0.664353 0.678135 0.683238 0.692771 0.700610 0.712487 0.715758 0.721960 0.730083 0.773822 0.791365 0.803852 0.814973 0.822820 0.826615 0.836015 0.855866 0.861471 0.890963 0.899843 0.913822 0.923592 0.946460 0.959915 0.970570 0.986475 1.030699 1.035838 1.040697 1.058063 1.070460 1.080696 1.094828 1.117276 1.132466 1.170224 1.180086 1.186801 1.201366 1.264885 1.292809 1.357051 1.394715 1.416200 1.429824 1.467197 1.508741 1.650037 1.730148 5.869428 5.893138 5.904192 8.827120 22.263409 22.326132 22.427784 22.462992 22.472742 22.498209 22.523494 22.542724 22.553951 22.604789 22.640656 22.665013 22.707599 22.760405 31.453402 31.484647 31.498879 31.530219 41.497898 41.543801 217.731261 137.016825 29.116020 29.117112 22.044451 22.045774 22.045522 22.046881 15.956203 15.956277 15.952814 15.955032 15.956304 15.957045 15.951837 15.958478 15.955492 15.953766 15.954561 15.954247 15.954258 15.954200 21.398388 20.478928 20.497097 20.498946 2.487042 1.785402 2.817351 1.864966 2.025580 2.076585 1.563172 2.649753 1.693257 2.042894 1.615325 1.686570 1.705078 1.821282 1.778111 1.688688 1.461172 1.821930 1.648900 1.399557 1.676610 1.448895 1.358182 1.666212 1.366798 1.533858 1.300913 1.259925 1.531172 1.412437 2.061416 1.217468 1.885542 1.413330 1.494754 1.214778 1.395139 1.504840 1.464087 1.303077 1.521953 2.049039 1.976845 2.028700 2.423999 2.212600 1.609928 1.618971 1.397428 1.570160 1.782445 2.453094 2.010505 1.789114 1.812827 1.902272 1.385643 1.940863 2.748005 2.155981 2.018132 1.559223 1.926474 1.926791 1.296322 1.454008 1.230638 1.681584 1.614861 1.474485 1.591213 1.391289 1.557241 1.655236 1.527575 1.576484 1.736297 1.105630 1.460342 1.380479 1.288340 1.565213 1.753840 1.766012 1.296273 1.826531 1.787237 1.496274 1.510571 1.949346 1.641855 1.471070 1.421966 1.393694 1.532109 1.425872 1.595857 1.560075 1.698453 1.955488 1.962207 1.970771 1.741456 1.458270 1.580325 1.999757 1.500257 1.658185 2.083145 1.628626 2.151360 2.153948 2.058713 2.159873 2.421523 2.287200 1.839302 1.811969 1.979397 2.222951 2.290544 1.846885 2.528897 2.747550 2.066072 2.486902 1.926384 2.076781 2.596523 3.152352 2.478480 2.328720 3.044323 2.526190 3.226807 2.188057 2.315278 2.284084 2.135282 2.259455 2.231790 2.201957 2.514720 2.241408 2.523670 2.672450 2.738686 2.591928 2.507773 2.360052 2.531475 2.634767 2.682605 2.667386 2.644801 2.679006 2.631358 2.688256 2.669448 2.722094 2.742609 2.695075 2.805197 2.814093 2.680632 2.929937 2.897009 3.041498 2.508603 2.902180 2.866599 2.691870 2.762139 2.754833 3.521715 2.972014 2.924527 2.821748 2.821994 2.710527 2.962506 3.070896 3.074698 3.877566 3.886669 3.446934 3.488511 4.007596 5.053477 5.406656 16.516967 16.514522 16.579582 34.870407 57.410393 57.407166 57.401272 57.407027 57.401480 57.391057 57.402185 57.406590 57.407341 57.393795 57.387555 57.392637 57.398422 57.382357 80.072283 80.071556 80.068845 80.068807 105.848916 105.840397 561.954594 1.362948341057D+03 PT3620.300S 2018-02-23T20:31:43.000+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 Cl O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.095566 -0.285207 -0.218137 -0.148631 -0.031715 -0.019144 0.046785 -0.602590 0.526572 0.157579 0.109993 -0.187990 -0.424671 -0.353587 0.240180 -0.362604 -0.337028 -0.317967 -0.359485 0.169010 -0.500600 0.235364 0.262870 0.273304 0.241400 0.274079 0.270765 0.279726 0.251037 0.241113 0.232301 0.241711 0.00000 -14.03168 -14.02749 -10.03949 -10.02155 -10.00627 -9.99642 -9.99137 -9.97997 -9.97236 -9.95897 -9.94982 -9.94457 -9.93561 -9.93343 -9.93293 -9.93126 -9.19149 -7.01743 -7.00412 -7.00247 -1.01775 -0.98568 -0.93934 -0.93230 -0.87126 -0.84440 -0.80871 -0.78179 -0.74409 -0.72489 -0.70388 -0.68994 -0.65852 -0.63088 -0.62088 -0.58797 -0.57705 -0.55137 -0.52754 -0.52186 -0.50486 -0.49211 -0.47022 -0.46496 -0.44452 -0.43744 -0.43327 -0.43186 -0.42120 -0.41867 -0.40767 -0.40021 -0.39452 -0.39059 -0.38217 -0.37582 -0.37259 -0.34585 -0.34132 -0.33904 -0.32840 -0.31238 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74386 1.22398 0.97510 1.00955 1.09917 0.90550 1.79337 1.80302 1.79057 0.22810 0.22713 0.22820 0.80308 0.92854 0.76856 0.77959 0.95177 0.71415 1.13240 0.85929 0.95069 0.89458 1.10642 1.06537 1.24386 0.31976 0.25261 0.46119 1.13254 0.85915 0.97584 0.85838 1.14810 1.19712 1.02883 0.31292 0.36900 0.36789 1.15923 0.83095 0.83244 0.70419 1.03588 1.02494 1.01863 0.23001 0.16709 0.14411 1.15988 0.83018 0.89660 0.77742 0.93231 0.89438 1.06285 0.12424 0.08555 0.26753 1.15975 0.83030 0.88787 0.74067 0.98960 0.90039 1.04036 0.20361 0.02620 0.24062 1.15973 0.83036 0.88765 0.72328 1.00258 1.03399 0.90139 0.22315 0.22251 -0.04575 1.17426 0.81416 0.72816 0.74840 0.82244 0.95823 0.87904 0.06559 0.24153 0.15492 1.17441 0.81402 0.75878 0.37688 0.87686 0.92228 0.77893 -0.12351 -0.26857 0.16845 1.17428 0.81408 0.77069 0.25706 0.85193 0.84219 0.90011 0.11657 0.01324 0.10711 1.17427 0.81399 0.76008 0.33904 0.88673 0.87528 0.86088 0.00437 -0.00773 0.15578 1.17443 0.81416 0.78335 0.43845 0.85710 0.90670 0.79821 0.14268 0.15481 0.12548 1.17439 0.81403 0.75113 0.56248 0.90259 0.93428 0.77829 0.08258 0.19165 0.22898 1.17438 0.81400 0.75125 0.57041 0.91684 0.92242 0.77754 0.11596 0.08234 0.22486 1.17435 0.81392 0.75520 0.46627 0.87698 0.92750 0.80462 -0.05962 -0.19298 0.19130 1.17440 0.81399 0.75463 0.57057 0.91940 0.92882 0.75623 0.13018 0.09337 0.20736 1.17440 0.81397 0.75392 0.57571 0.89688 0.95703 0.75078 0.03690 0.17787 0.19656 1.17444 0.81404 0.75080 0.67693 0.82401 0.87659 0.82741 0.14064 0.18886 0.02861 1.17446 0.81423 0.78402 0.48036 0.79895 0.87560 0.88174 0.19852 0.17559 0.17775 1.17461 0.81385 0.80400 0.24370 0.90356 0.79146 0.75505 0.08504 0.08416 0.16554 1.17437 0.81431 0.75207 0.67242 0.73448 0.93980 0.95384 0.08073 0.18759 0.18964 0.51210 0.24755 0.50549 0.22718 0.51048 0.21560 0.51519 0.24823 0.51261 0.22502 0.50962 0.21617 0.51099 0.21327 0.51335 0.22968 0.50947 0.24614 0.51284 0.25265 0.50951 0.24575 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 Cl O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.026764 -0.286157 -0.249765 -0.147476 -0.030932 -0.019373 0.061120 -0.586746 0.521462 0.152731 0.137332 -0.195375 -0.420387 -0.349995 0.242467 -0.348953 -0.334022 -0.302326 -0.361239 0.179041 -0.499259 0.240344 0.267329 0.273918 0.236582 0.262367 0.274203 0.275737 0.256972 0.244391 0.234509 0.244735 0.00000 -1.51087629e+00 4.58388200e-01 1.06475872e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8403 1.1651 2.7063 4.8404 -150.2004 -116.1293 -132.1117 18.6467 9.6691 3.5253 -17.3866 16.6845 0.7021 18.6467 9.6691 3.5253 -258.5637 56.8467 31.3890 -75.7933 -58.5046 42.3635 -44.7088 1.0383 16.5090 -14.2714 -11122.6942 -1342.1153 -968.0457 1059.7601 287.1912 312.9081 -79.7716 197.5961 -54.4381 -2007.9491 -1985.2133 -380.9717 86.6808 105.6265 59.5631 0 -1368.3587968 4.894E-9 2.611E-5 -12.926509,12.4045214,0.5219876,13.8633552,7.1887147,2.6209735 C01 [X(C14H11Cl1N4O2)] -1.5108763 0.4583882 1.0647587 @ -0.000033430 0.000008930 0.000052234 -0.000012888 0.000018957 0.000002735 0.000026355 -0.000031867 0.000020457 -0.000019256 -0.000000159 -0.000005159 -0.000033229 0.000034561 -0.000018993 -0.000023980 0.000040183 0.000009916 0.000007806 0.000001899 0.000067518 0.000006909 -0.000001193 -0.000015696 -0.000018457 -0.000024551 -0.000005526 -0.000015594 -0.000005850 0.000040033 0.000070739 -0.000058339 0.000012712 0.000015284 0.000015546 0.000020147 0.000002595 0.000005306 0.000012771 0.000001762 -0.000002886 -0.000004864 -0.000048804 0.000002717 -0.000012540 0.000013450 -0.000010105 0.000006708 0.000007897 0.000008780 0.000004146 -0.000007671 0.000042578 -0.000100917 0.000016309 -0.000082242 -0.000097107 0.000030302 0.000028966 -0.000008796 -0.000016652 -0.000014639 -0.000015375 0.000005701 0.000005012 0.000005944 0.000004906 0.000005272 0.000013287 0.000001809 -0.000000201 -0.000004321 -0.000002200 -0.000009133 0.000002266 -0.000001658 0.000003130 -0.000002641 -0.000003707 -0.000001105 0.000003574 -0.000001945 -0.000000942 -0.000004977 0.000012408 0.000019611 0.000022340 0.000009178 -0.000005724 -0.000007284 0.000005783 0.000004214 -0.000003889 0.000000276 0.000003273 0.000011296 291.62839999999983 AuxInfo=1/0/N:21,13,14,16,17,8,19,12,9,15,11,18,10,20,1,7,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.1/rA:32ClOO1NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s4;s8;s4s6;s5s10;s4s5;s9;s9;;s13s15;s14s15;s1s7s11;s6s7;s2s3s15;s2;s8;s8;s12;s13;s14;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000256689 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.62839999999983 0 1 AuxInfo=1/0/N:21,13,14,16,17,8,19,12,9,15,11,18,10,20,1,7,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.1/rA:32ClOO1NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s4;s8;s4s6;s5s10;s4s5;s9;s9;;s13s15;s14s15;s1s7s11;s6s7;s2s3s15;s2;s8;s8;s12;s13;s14;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1840.inp" -scrdir="/scratch/" chk=000256689-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 000256689 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000239 0.000056 0.079374 0.026765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.959133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.0366015987 240 560 240 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 32 32 32 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 0 291.62839999999983 AuxInfo=1/0/N:21,13,14,16,17,8,19,12,9,15,11,18,10,20,1,7,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.1/rA:32ClOO1NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s4;s8;s4s6;s5s10;s4s5;s9;s9;;s13s15;s14s15;s1s7s11;s6s7;s2s3s15;s2;s8;s8;s12;s13;s14;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.529199 0.000000 11.311668 2.330177 0.000000 5.055527 7.154656 7.409737 0.000000 3.374132 8.467793 8.712541 2.304877 0.000000 4.642569 7.737283 8.631703 2.474722 3.646488 0.000000 2.715827 9.335407 10.390885 4.081674 3.771110 2.445391 0.000000 6.504087 6.538681 6.632273 1.482204 3.735407 3.097641 5.217152 0.000000 7.256418 5.049930 5.134143 2.508486 4.489632 3.919870 6.002047 1.524777 0.000000 4.098142 7.653459 8.270967 1.393989 2.338017 1.357509 2.709050 2.557890 3.481274 0.000000 2.804174 8.440929 9.016714 2.255493 1.404244 2.497393 2.402831 3.700758 4.537583 1.440214 0.000000 4.652669 7.699513 7.738292 1.403855 1.345547 3.565326 4.495690 2.597936 3.358508 2.235718 2.167076 0.000000 8.289635 4.844953 4.298830 3.547535 5.258691 5.300130 7.302707 2.555599 1.416565 4.717967 5.606829 4.018545 0.000000 7.248857 4.184280 4.889557 3.172291 4.973904 3.771076 5.758533 2.550811 1.419208 3.662443 4.736847 4.112885 2.447606 0.000000 9.179158 2.397174 2.442970 5.126615 6.640281 6.196752 8.043336 4.361016 2.836252 5.901869 6.765348 5.666679 2.447850 2.448287 0.000000 9.189866 3.698471 2.890328 4.747063 6.289992 6.290409 8.222862 3.852294 2.453125 5.793978 6.631220 5.148951 1.409364 2.826700 1.417226 0.000000 8.258867 2.776436 3.715736 4.471285 6.051425 5.064527 6.882783 3.847978 2.453812 4.968452 5.910129 5.221362 2.826747 1.407864 1.419529 2.453897 0.000000 1.809554 9.252988 10.077521 3.556494 2.603603 2.833863 1.343472 4.918083 5.720913 2.396784 1.412530 3.571644 6.883110 5.683918 7.806770 7.837757 6.804196 0.000000 4.002189 8.612188 9.704711 3.615579 4.116740 1.363300 1.374711 4.436892 5.207408 2.264546 2.739279 4.438494 6.586541 4.897142 7.295082 7.509415 6.076507 2.339179 0.000000 10.378718 1.397369 1.255892 6.581572 7.950815 7.569483 9.311511 5.853273 4.328538 7.310629 8.104685 7.036649 3.796166 3.832267 1.492984 2.494348 2.550832 9.088411 8.593991 0.000000 11.820845 1.481818 2.727795 8.613034 9.835964 9.181881 10.697949 8.004092 6.503505 9.105509 9.842018 9.096983 6.182614 5.665806 3.759860 4.924852 4.257948 10.617889 10.006957 2.434303 0.000000 7.061619 7.178063 6.937043 2.105317 4.070182 3.984656 5.997003 1.103898 2.176878 3.330822 4.294756 2.815942 2.651087 3.460548 4.866243 4.055605 4.625838 5.583513 5.293582 6.323801 8.606687 0.000000 6.710012 6.877178 7.191058 2.076007 4.350185 2.673014 5.021106 1.104564 2.174753 2.628240 3.983946 3.404031 3.331555 2.798960 4.857863 4.527052 4.148877 4.996690 4.022668 6.329266 8.348922 1.789304 0.000000 5.527933 7.716050 7.432337 2.182512 2.155856 4.561883 5.579621 2.905720 3.467054 3.273036 3.224814 1.088430 3.730387 4.444842 5.577486 4.837925 5.407749 4.610585 5.508138 6.890389 9.064458 2.793849 3.884509 0.000000 8.561362 5.821113 4.958163 3.747040 5.341411 5.776416 7.745605 2.762760 2.181066 5.064922 5.867982 4.022233 1.096853 3.443004 3.440081 2.172462 3.923589 7.221970 7.087054 4.666053 7.093084 2.400589 3.610214 3.508390 0.000000 6.673321 4.830829 5.854154 3.085406 4.829140 2.945815 4.911171 2.746877 2.178927 3.145784 4.290529 4.184041 3.439508 1.096337 3.443134 3.922993 2.175015 5.034380 3.963858 4.722214 6.285190 3.807622 2.679368 4.759511 4.346999 0.000000 10.064397 4.037142 2.547543 5.639905 7.056180 7.334130 9.240263 4.742631 3.453223 6.768235 7.534694 5.890910 2.189056 3.921255 2.166428 1.094783 3.437150 8.784136 8.564071 2.665753 5.024974 4.759092 5.460571 5.413664 2.522457 5.017551 0.000000 8.517498 2.412798 4.021115 5.220897 6.673011 5.399126 7.041262 4.729926 3.449215 5.482704 6.382961 5.997212 3.919849 2.180623 2.173376 3.439259 1.093191 7.097829 6.237742 2.766792 3.811706 5.595842 4.894446 6.289183 5.016672 2.517593 4.329630 0.000000 4.815349 8.945920 10.204695 4.544059 5.208575 2.100779 2.100671 5.157685 5.856768 3.261858 3.831035 5.478980 7.267503 5.398369 7.802032 8.127997 6.504918 3.305662 1.092474 9.047356 10.304908 6.034743 4.565093 6.533188 7.824598 4.371924 9.205501 6.537990 0.000000 12.656834 2.131371 2.701973 9.142163 10.520505 9.763345 11.438161 8.379875 6.873854 9.715675 10.543612 9.682345 6.429748 6.144722 4.105652 5.124248 4.762719 11.379132 10.663559 2.722309 1.102907 8.898311 8.685210 9.594897 7.270456 6.823462 5.082424 4.428379 10.935036 0.000000 11.921838 2.057862 3.793902 9.020661 10.207248 9.316585 10.712462 8.485598 7.033093 9.359076 10.086935 9.565129 6.901865 6.023611 4.454506 5.739794 4.645439 10.735896 10.025603 3.314049 1.098775 9.186021 8.740919 9.641595 7.876346 6.476592 5.970549 3.960248 10.233409 1.817089 0.000000 11.925248 2.130937 2.719040 8.888744 9.910127 9.646852 11.042133 8.380287 6.874320 9.434166 10.041871 9.209568 6.436610 6.141045 4.109011 5.133804 4.758409 10.844504 10.461872 2.730280 1.102933 8.936771 8.846663 9.096110 7.281320 6.818718 5.098343 4.420100 10.844693 1.797090 1.816648 0.000000 C14H11ClN4O2 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 0 291.62839999999983 AuxInfo=1/0/N:21,13,14,16,17,8,19,12,9,15,11,18,10,20,1,7,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,20.1/rA:32ClOO1NN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s4;s8;s4s6;s5s10;s4s5;s9;s9;;s13s15;s14s15;s1s7s11;s6s7;s2s3s15;s2;s8;s8;s12;s13;s14;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6113616 0.1074438 0.1031345 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= 11628 NPrTT= 59813 LenC2= 9542 LenP2D= 30570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -1368.08707044490 -1367.97055992251 0.116510522391 -1368.26463703303 -0.294077110522 -1368.16945552381 0.095181509223 -1368.33744800106 -0.167992477253 -1368.35709231205 -0.019644310993 -1368.35842956753 -0.001337255476 -1368.35870802477 -0.000278457244 -1368.35874117993 -0.000033155156 -1368.35874423246 -0.000003052528 -1368.35882536861 -0.000081136148 -1368.35882476296 0.000000605649 -1368.35882571889 -0.000000955932 -1368.35882581093 -0.000000092042 -1368.35882586710 -0.000000056164 -1368.35882586983 -0.000000002729 -1368.35882587011 -0.000000000284 -1368.35882587016 -0.000000000052 -1368.35882587016 0.000000000000 -1368.35882587 19 1.362948182009e+03 -6.430010632527e+03 2.088667023049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206059. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 4.84D+02 8.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 1.69D+02 2.07D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.09D+00 1.65D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.33D-03 4.70D-03. 87 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 2.91D-07 3.53D-05. 20 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 2.97D-11 3.61D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 3.96D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.973 -17.770 176.651 5.348 -21.348 149.835 432.541 -73.648 369.894 12.176 -74.283 319.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2431.800S 2018-02-23T20:42:08.000+01:00 -100.71269 -18.81811 -18.76926 -14.09540 -14.03998 -14.03169 -14.02750 -10.03949 -10.02155 -10.00627 -9.99643 -9.99137 -9.97997 -9.97236 -9.95897 -9.94982 -9.94458 -9.93561 -9.93343 -9.93293 -9.93127 -9.19149 -7.01742 -7.00412 -7.00247 -1.01775 -0.98568 -0.93934 -0.93232 -0.87126 -0.84440 -0.80871 -0.78178 -0.74409 -0.72489 -0.70388 -0.68994 -0.65852 -0.63088 -0.62088 -0.58797 -0.57705 -0.55137 -0.52754 -0.52185 -0.50486 -0.49211 -0.47022 -0.46496 -0.44452 -0.43745 -0.43328 -0.43186 -0.42120 -0.41867 -0.40767 -0.40021 -0.39452 -0.39059 -0.38217 -0.37583 -0.37259 -0.34585 -0.34132 -0.33904 -0.32840 -0.31239 -0.28812 -0.28259 -0.27488 -0.26819 -0.26761 -0.25518 -0.25359 -0.24886 -0.24349 -0.23951 -0.22876 -0.10262 -0.10213 -0.07001 -0.06476 -0.03622 -0.02182 -0.01519 0.03300 0.06270 0.06687 0.07201 0.07262 0.08049 0.08686 0.09161 0.10423 0.11944 0.12425 0.12873 0.13506 0.14205 0.14591 0.15332 0.16077 0.16531 0.17749 0.17990 0.18609 0.19403 0.20418 0.21093 0.21640 0.22062 0.22996 0.23246 0.23780 0.24499 0.24886 0.25429 0.25993 0.26621 0.27275 0.27678 0.28500 0.29185 0.29539 0.30412 0.30586 0.31350 0.31693 0.31956 0.32648 0.33083 0.34147 0.34523 0.35526 0.36717 0.36960 0.37821 0.38045 0.39000 0.39847 0.40331 0.41170 0.42116 0.42421 0.42754 0.43818 0.45028 0.46198 0.47335 0.47716 0.48900 0.49828 0.50270 0.51778 0.53874 0.54344 0.56070 0.57427 0.59636 0.60292 0.60475 0.61753 0.63080 0.63598 0.64582 0.65386 0.66435 0.67813 0.68325 0.69277 0.70061 0.71249 0.71577 0.72196 0.73007 0.77383 0.79137 0.80385 0.81499 0.82282 0.82660 0.83602 0.85586 0.86147 0.89097 0.89983 0.91383 0.92358 0.94647 0.95992 0.97057 0.98649 1.03071 1.03584 1.04072 1.05808 1.07048 1.08070 1.09484 1.11727 1.13251 1.17023 1.18008 1.18681 1.20138 1.26489 1.29280 1.35704 1.39472 1.41622 1.42981 1.46718 1.50876 1.65005 1.73013 5.86951 5.89312 5.90420 8.82712 22.26341 22.32613 22.42778 22.46299 22.47274 22.49820 22.52349 22.54272 22.55395 22.60478 22.64066 22.66501 22.70760 22.76040 31.45341 31.48464 31.49887 31.53021 41.49790 41.54380 217.73127 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 Cl O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.026745 -0.286150 -0.249781 -0.147405 -0.030952 -0.019346 0.061053 -0.586911 0.521422 0.152663 0.137235 -0.195343 -0.420369 -0.349985 0.242433 -0.348872 -0.334065 -0.302268 -0.361058 0.179040 -0.499318 0.240366 0.267389 0.273886 0.236584 0.262406 0.274191 0.275763 0.256964 0.244409 0.234520 0.244753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N N N C C C C C C C C C C C C C C 0.026745 -0.286150 -0.249781 -0.147405 -0.030952 -0.019346 0.061053 -0.079155 0.521422 0.152663 0.137235 0.078543 -0.183784 -0.087579 0.242433 -0.074681 -0.058302 -0.302268 -0.104094 0.179040 0.224364 0.00000 -1.55873802e+00 6.19007273e-01 9.02185674e-01 2.62973189e+02 -1.77697335e+01 1.76650735e+02 5.34801608e+00 -2.13477939e+01 1.49835137e+02 -4.1742 -0.0007 0.0016 0.0018 1.1614 2.4111 9.7810 22.4448 26.1041 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 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 7.4596 22.4422 26.0717 57.9132 71.4741 94.4349 104.1311 120.3658 155.5502 174.3566 190.2793 216.8478 241.0871 284.2108 291.9203 300.1923 336.6513 373.3612 386.8004 406.4148 464.7322 482.7142 532.7338 543.1231 566.8732 612.5534 629.4338 631.7456 650.3638 653.3784 682.5535 716.0417 751.6952 778.3407 790.7454 804.9897 816.2291 844.9772 866.6861 876.4012 896.6659 916.5013 921.0370 948.9166 992.3691 1000.9374 1013.9657 1071.6632 1086.4868 1109.1447 1115.0441 1126.0350 1150.2027 1158.8240 1184.1308 1190.1542 1214.6162 1247.0507 1254.9438 1286.6419 1302.2984 1308.0692 1327.2671 1361.7186 1369.3928 1391.1122 1399.9431 1412.1616 1424.8973 1443.4398 1452.1147 1463.3893 1471.1570 1501.6058 1507.4623 1563.7214 1580.2581 1621.6421 1626.1769 3005.7732 3021.0373 3080.7748 3107.8997 3125.8870 3135.9807 3151.0957 3163.4280 3179.6542 3186.3642 3232.3845 5.9834 8.4635 5.9372 4.5556 4.5048 1.8259 2.3234 5.5997 5.1109 4.9919 9.6791 7.2718 4.9354 6.0157 4.0653 7.3029 2.7064 7.5728 6.8850 2.8685 5.5885 4.2869 4.6035 5.6212 7.5241 6.2877 5.9615 6.9404 7.0400 5.1749 5.1825 3.8762 5.2186 5.0348 6.5079 8.9347 4.6405 1.5666 1.2678 1.7775 7.3367 1.4322 7.9016 1.9815 1.3830 1.3772 3.2546 4.4463 4.1355 3.4602 1.2639 1.6423 1.4841 3.1014 2.2005 1.1342 2.8016 1.9245 4.2300 8.3825 2.7845 1.7355 1.8545 2.0050 2.5021 5.4926 1.9711 2.7605 1.1883 2.6514 1.0495 1.0515 1.3294 2.6746 6.9350 10.0377 7.3532 6.6273 9.1229 1.0296 1.0594 1.1049 1.1045 1.0899 1.0911 1.1049 1.0950 1.0949 1.0930 1.0987 0.0002 0.0025 0.0024 0.0090 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