Gaussian 09 GINC-KIMIK2071 CBGUSER 000297299 EM64L-G09RevD.01 18-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 175.55139999999994 0 1 AuxInfo=1/0/N:9,6,7,12,11,8,5,10,1,4,3,2/E:(2,3)/CRV:8.3,12.1/rA:27ClO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s8;s2s3s4;s4;s1s11;s5;s6;s6;s7;s7;s8;s9;s9;s9;s3;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22027.inp" -scrdir="/scratch/" chk=000297299.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 000297299 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 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 10 8 10 22 10 11 23 6 7 8 13 7 14 15 16 17 9 18 19 20 21 12 24 25 26 27 1.7936 1.224 1.4969 1.41 1.0177 1.4282 1.4824 1.0232 1.5213 1.522 1.5264 1.0952 1.5125 1.0864 1.094 1.088 1.0873 1.53 1.1272 1.0974 1.0952 1.0977 1.527 1.115 1.121 1.1088 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 10 11 6 6 7 7 8 5 5 7 7 14 5 5 6 6 16 3 3 3 5 5 9 8 8 8 19 19 20 2 2 3 4 4 4 12 12 24 1 1 1 11 11 26 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 22 22 11 23 23 8 13 8 13 13 14 15 14 15 15 16 17 16 17 17 5 9 18 9 18 18 19 20 21 20 21 21 3 4 4 12 24 25 24 25 25 11 26 27 26 27 27 118.1086 115.2448 119.3841 116.2155 118.0899 113.4355 118.8484 118.1335 119.059 117.8438 113.3519 119.6246 118.7876 120.0255 119.5005 110.6347 119.7542 119.1883 119.3994 119.8144 110.5289 110.4562 108.374 107.1433 110.9816 110.0547 109.7388 110.3406 112.8114 111.2549 107.1943 107.5924 107.4106 123.0189 121.8009 115.18 113.2255 107.4102 108.7632 110.9533 109.1134 107.1745 109.1467 107.7242 107.7584 111.9793 111.8354 108.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 22 22 22 8 8 22 22 11 11 23 23 10 10 10 23 23 23 8 8 13 13 8 8 13 13 6 6 6 7 7 7 13 13 13 14 14 15 15 3 3 3 5 5 5 18 18 18 4 4 4 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 9 18 5 9 18 2 4 2 4 2 3 2 3 12 24 25 12 24 25 14 15 14 15 16 17 16 17 3 9 18 3 9 18 3 9 18 16 17 16 17 19 20 21 19 20 21 19 20 21 1 26 27 1 26 27 1 26 27 84.7044 -153.52 -35.1684 -65.3923 56.3833 174.7349 13.2762 -166.5689 162.1115 -17.7337 13.4086 -166.7441 153.3433 -26.8094 79.9025 -157.2509 -41.5703 -61.8618 60.9848 176.6654 141.6078 0.8005 -2.2651 -143.0724 -0.6098 -142.0549 143.1302 1.685 -77.3174 162.4591 40.7868 -146.5355 93.241 -28.4313 68.1893 -52.0342 -173.7065 -141.4204 0.4672 1.202 143.0896 177.7109 -62.4248 58.3657 -60.8363 59.0279 179.8184 61.0206 -179.1151 -58.3246 63.709 -55.4772 -177.1518 -57.1534 -176.3397 61.9858 -175.0153 65.7985 -55.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5181 LenP2D= 17244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.80D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00203 0.00367 0.00422 0.00446 0.00589 0.00891 0.01273 0.01713 0.01787 0.02132 0.02925 0.02955 0.03372 0.03793 0.03934 0.04399 0.04927 0.05307 0.05422 0.05511 0.05628 0.05752 0.05796 0.06254 0.09359 0.09844 0.10338 0.10460 0.12788 0.14882 0.15344 0.15899 0.15942 0.15979 0.16014 0.16036 0.16061 0.16237 0.17315 0.18151 0.18482 0.22023 0.22099 0.22374 0.22803 0.23907 0.25500 0.25981 0.26886 0.27063 0.29791 0.30328 0.30592 0.30717 0.31281 0.32221 0.32640 0.33038 0.33149 0.33677 0.34035 0.34115 0.34213 0.34415 0.34497 0.35065 0.35164 0.35367 0.36364 0.40987 0.43816 0.44151 0.44726 0.87906 RFO step: Lambda=-7.05382403D-08. 1 2 3 0.00156634 0.00000156 0.00000000 0.00000175 0.00000146 0.00000146 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 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 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 3.60163 2.40884 2.79823 2.62870 1.93066 2.64858 2.76029 1.93020 2.89782 2.90608 2.89392 2.07643 2.90760 2.06756 2.06738 2.06987 2.06724 2.91638 2.08942 2.08621 2.09396 2.08634 2.89001 2.09091 2.09254 2.07742 2.07940 2.12508 2.05308 2.09637 2.10790 2.11385 2.05079 2.09020 2.03756 2.08132 2.02851 1.99477 2.06559 2.03869 2.06041 2.05821 2.00429 2.05466 2.06893 2.05119 2.06855 1.99377 1.95729 1.91737 1.83358 1.94669 1.88957 1.91553 1.92085 1.94007 1.93740 1.87543 1.89775 1.89065 2.14931 2.12916 2.00469 1.97872 1.93225 1.85468 1.91379 1.89100 1.89017 1.91950 1.83495 1.83094 1.96304 1.96003 1.94627 1.66759 -2.44028 -0.38106 -1.33308 0.84224 2.90146 0.04671 -3.10260 3.04394 -0.10537 0.03754 -3.09644 3.01887 -0.11510 1.90350 -2.22044 -0.17169 -1.08345 1.07579 3.12454 2.50412 -0.00643 -0.02594 -2.53649 0.03823 -2.48303 2.53881 0.01754 -1.32936 2.79482 0.68554 -2.55606 1.56813 -0.54116 1.21482 -0.94419 -3.05347 -2.51358 0.00129 0.02067 2.53554 3.12192 -1.08560 1.02010 -0.97983 1.09584 -3.08165 1.11422 -3.09330 -0.98760 1.10696 -0.93177 3.13886 -1.06234 -3.10107 0.96956 -3.12206 1.12240 -1.09016 0.00001 -0.00014 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00017 0.00007 0.00006 -0.00003 -0.00007 0.00008 0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00007 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00022 -0.00015 0.00012 -0.00004 0.00020 -0.00022 -0.00005 -0.00005 0.00015 -0.00013 0.00006 0.00007 0.00011 0.00009 -0.00006 -0.00013 -0.00001 0.00006 -0.00001 0.00008 -0.00008 -0.00011 0.00018 -0.00014 -0.00001 0.00005 0.00003 0.00003 0.00010 0.00000 0.00002 -0.00009 -0.00007 -0.00001 0.00003 -0.00003 -0.00019 0.00005 0.00008 -0.00012 0.00022 -0.00002 -0.00023 -0.00005 0.00008 0.00014 0.00016 -0.00012 0.00074 0.00078 0.00082 0.00290 0.00294 0.00299 0.00054 0.00037 -0.00170 -0.00187 -0.00129 -0.00112 -0.00162 -0.00145 0.00188 0.00161 0.00166 0.00216 0.00189 0.00194 -0.00028 -0.00031 -0.00022 -0.00026 -0.00013 -0.00005 0.00001 0.00009 0.00113 0.00098 0.00092 0.00110 0.00096 0.00090 0.00103 0.00089 0.00083 0.00004 0.00000 -0.00017 -0.00021 -0.00005 0.00006 0.00005 -0.00007 0.00004 0.00003 0.00000 0.00011 0.00010 -0.00058 -0.00045 -0.00053 -0.00041 -0.00028 -0.00036 -0.00045 -0.00032 -0.00040 0.00016 -0.00002 0.00001 0.00004 0.00000 0.00006 0.00003 0.00000 -0.00001 0.00001 0.00009 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00016 0.00006 -0.00001 -0.00004 0.00001 0.00008 0.00005 -0.00013 0.00010 0.00005 -0.00011 -0.00014 0.00004 -0.00003 0.00005 0.00006 0.00011 -0.00010 0.00004 0.00000 -0.00004 0.00002 0.00006 -0.00003 0.00007 -0.00007 -0.00002 0.00003 0.00004 0.00002 -0.00006 -0.00002 -0.00002 0.00000 0.00006 0.00001 -0.00002 -0.00003 -0.00002 0.00007 -0.00005 -0.00004 0.00005 0.00012 0.00000 -0.00003 -0.00010 0.00008 0.00000 -0.00006 -0.00007 -0.00002 0.00008 -0.00023 -0.00019 -0.00017 -0.00028 -0.00025 -0.00023 -0.00095 -0.00098 -0.00087 -0.00091 -0.00048 -0.00044 -0.00014 -0.00010 0.00100 0.00101 0.00098 0.00066 0.00067 0.00064 -0.00002 0.00004 0.00003 0.00009 -0.00012 -0.00010 0.00002 0.00004 0.00015 0.00011 0.00015 0.00023 0.00019 0.00023 0.00010 0.00006 0.00010 0.00016 0.00009 0.00015 0.00008 0.00009 0.00008 0.00009 0.00010 0.00010 0.00010 0.00003 0.00003 0.00003 -0.00032 -0.00032 -0.00035 -0.00036 -0.00036 -0.00039 -0.00022 -0.00022 -0.00025 0.00013 -0.00019 0.00008 0.00009 -0.00003 -0.00001 0.00011 0.00001 -0.00004 -0.00003 0.00008 -0.00001 -0.00010 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00004 0.00003 -0.00004 0.00001 -0.00016 0.00007 -0.00001 0.00000 0.00000 -0.00014 -0.00011 -0.00001 0.00007 0.00026 -0.00032 -0.00019 -0.00001 0.00011 -0.00008 0.00011 0.00018 0.00001 0.00014 -0.00006 -0.00017 0.00001 0.00012 -0.00004 0.00016 -0.00015 -0.00013 0.00021 -0.00010 0.00001 -0.00001 0.00001 0.00001 0.00010 0.00006 0.00003 -0.00012 -0.00009 -0.00002 0.00010 -0.00008 -0.00023 0.00011 0.00020 -0.00013 0.00019 -0.00012 -0.00015 -0.00005 0.00002 0.00007 0.00014 -0.00005 0.00051 0.00059 0.00065 0.00262 0.00269 0.00276 -0.00041 -0.00062 -0.00257 -0.00278 -0.00177 -0.00156 -0.00176 -0.00155 0.00288 0.00262 0.00264 0.00282 0.00256 0.00259 -0.00030 -0.00028 -0.00019 -0.00017 -0.00024 -0.00015 0.00003 0.00013 0.00128 0.00109 0.00108 0.00134 0.00115 0.00114 0.00113 0.00095 0.00093 0.00020 0.00009 -0.00002 -0.00013 0.00004 0.00015 0.00014 0.00003 0.00013 0.00013 0.00004 0.00014 0.00013 -0.00090 -0.00077 -0.00088 -0.00077 -0.00064 -0.00075 -0.00066 -0.00054 -0.00064 3.60176 2.40864 2.79831 2.62879 1.93063 2.64856 2.76040 1.93020 2.89778 2.90605 2.89400 2.07642 2.90750 2.06756 2.06740 2.06987 2.06723 2.91631 2.08939 2.08625 2.09392 2.08635 2.88985 2.09098 2.09253 2.07743 2.07940 2.12494 2.05298 2.09635 2.10796 2.11411 2.05046 2.09001 2.03755 2.08143 2.02843 1.99489 2.06577 2.03871 2.06055 2.05815 2.00412 2.05467 2.06905 2.05115 2.06871 1.99362 1.95716 1.91759 1.83348 1.94670 1.88957 1.91554 1.92086 1.94017 1.93747 1.87546 1.89764 1.89055 2.14929 2.12926 2.00461 1.97848 1.93235 1.85488 1.91367 1.89119 1.89005 1.91934 1.83490 1.83097 1.96311 1.96017 1.94622 1.66810 -2.43969 -0.38041 -1.33046 0.84494 2.90422 0.04630 -3.10322 3.04137 -0.10815 0.03577 -3.09799 3.01711 -0.11665 1.90638 -2.21783 -0.16905 -1.08063 1.07835 3.12713 2.50383 -0.00671 -0.02613 -2.53666 0.03798 -2.48318 2.53884 0.01767 -1.32808 2.79591 0.68662 -2.55472 1.56928 -0.54002 1.21595 -0.94324 -3.05253 -2.51338 0.00138 0.02065 2.53541 3.12196 -1.08545 1.02024 -0.97980 1.09597 -3.08152 1.11426 -3.09316 -0.98747 1.10606 -0.93255 3.13798 -1.06310 -3.10171 0.96882 -3.12272 1.12186 -1.09080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000017 0.005198 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.529481e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 10 8 10 22 10 11 23 6 7 8 13 7 14 15 16 17 9 18 19 20 21 12 24 25 26 27 1.9059 1.2747 1.4808 1.391 1.0217 1.4016 1.4607 1.0214 1.5335 1.5378 1.5314 1.0988 1.5386 1.0941 1.094 1.0953 1.0939 1.5433 1.1057 1.104 1.1081 1.104 1.5293 1.1065 1.1073 1.0993 1.1004 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 10 10 10 11 6 6 7 7 8 5 5 7 7 14 5 5 6 6 16 3 3 3 5 5 9 8 8 8 19 19 20 2 2 3 4 4 4 12 12 24 1 1 1 11 11 26 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 22 22 11 23 23 8 13 8 13 13 14 15 14 15 15 16 17 16 17 17 5 9 18 9 18 18 19 20 21 20 21 21 3 4 4 12 24 25 24 25 25 11 26 27 26 27 27 121.758 117.6331 120.113 120.7736 121.1145 117.5014 119.7598 116.7438 119.2506 116.2249 114.2921 118.3494 116.8085 118.053 117.9266 114.8373 117.7232 118.5412 117.5243 118.5194 114.2348 112.1446 109.8573 105.0565 111.537 108.2647 109.7517 110.0567 111.1579 111.005 107.4544 108.7333 108.326 123.1462 121.9917 114.8605 113.3722 110.7097 106.2652 109.6523 108.3465 108.299 109.979 105.1351 104.9053 112.4737 112.3016 111.5128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 22 22 22 8 8 22 22 11 11 23 23 10 10 10 23 23 23 8 8 13 13 8 8 13 13 6 6 6 7 7 7 13 13 13 14 14 15 15 3 3 3 5 5 5 18 18 18 4 4 4 24 24 24 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 9 18 5 9 18 2 4 2 4 2 3 2 3 12 24 25 12 24 25 14 15 14 15 16 17 16 17 3 9 18 3 9 18 3 9 18 16 17 16 17 19 20 21 19 20 21 19 20 21 1 26 27 1 26 27 1 26 95.5457 -139.8177 -21.8332 -76.3796 48.257 166.2416 2.6762 -177.7659 174.405 -6.0371 2.1509 -177.4127 172.9685 -6.595 109.0628 -127.2221 -9.8373 -62.0771 61.6381 179.0229 143.4757 -0.3683 -1.4864 -145.3304 2.1902 -142.2674 145.4628 1.0052 -76.1668 160.1316 39.2787 -146.4514 89.847 -31.0059 69.6038 -54.0978 -174.9507 -144.0175 0.0742 1.1842 145.2758 178.8729 -62.2001 58.4475 -56.1402 62.7868 -176.5657 63.8401 -177.2329 -56.5853 63.4239 -53.3867 179.8432 -60.8674 -177.678 55.5519 -178.8806 64.3088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.55139999999994 AuxInfo=1/0/N:9,6,7,12,11,8,5,10,1,4,3,2/E:(2,3)/CRV:8.3,12.1/rA:27ClO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s8;s2s3s4;s4;s1s11;s5;s6;s6;s7;s7;s8;s9;s9;s9;s3;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653929 0.000000 4.859038 2.316707 0.000000 3.157700 2.319629 2.396129 0.000000 7.238089 3.463242 2.483502 4.370802 0.000000 7.484237 3.241974 3.266566 4.459464 1.521330 0.000000 8.430092 4.162314 3.824676 5.564961 1.522049 1.512514 0.000000 6.220500 2.810642 1.496940 3.761401 1.526384 2.623951 2.627416 0.000000 6.874308 4.178375 2.454737 4.836809 2.518589 3.915746 3.455676 1.530025 0.000000 4.109769 1.224040 1.409958 1.428245 3.244229 3.406350 4.338582 2.493518 3.725058 0.000000 2.710187 2.757186 3.728123 1.482437 5.561354 5.358388 6.564856 4.964441 6.120697 2.471460 0.000000 1.793596 3.355596 4.359236 2.512870 6.457011 6.405145 7.435894 5.554824 6.519524 3.217822 1.526952 0.000000 7.559883 4.269835 2.845833 4.683447 1.095190 2.255028 2.252376 2.203298 2.752506 3.792257 5.997031 6.976612 0.000000 7.917600 3.931118 3.940730 4.788004 2.264625 1.086355 2.261030 3.531190 4.767075 3.992805 5.637611 6.856185 2.575109 0.000000 6.936391 2.458597 3.234868 4.039343 2.261455 1.093980 2.261438 2.810230 4.269962 2.956303 4.701080 5.677006 3.147927 1.792930 0.000000 8.606450 4.215280 4.164136 5.947813 2.268084 2.255493 1.088043 2.830377 3.543134 4.602236 6.841518 7.535360 3.149092 3.144277 2.585418 0.000000 9.408001 5.211740 4.722168 6.475396 2.261172 2.259454 1.087271 3.533170 4.107550 5.322377 7.514949 8.455955 2.564041 2.596704 3.154418 1.787652 0.000000 6.267358 2.425368 2.122736 4.007927 2.186387 2.786841 2.729040 1.127156 2.185487 2.595035 4.956265 5.378819 3.123611 3.831692 2.619762 2.529169 3.759647 0.000000 7.883016 4.834427 3.417369 5.799220 2.775346 4.104281 3.241025 2.170826 1.097383 4.585155 7.029928 7.424113 3.067480 4.988382 4.539131 3.140798 3.738038 2.525963 0.000000 7.104773 4.830929 2.756344 5.047224 2.797385 4.301353 3.913893 2.199944 1.095199 4.153783 6.447049 6.948238 2.583852 4.971101 4.825166 4.238549 4.381665 3.120937 1.764732 0.000000 6.443662 4.317477 2.701745 4.893064 3.480953 4.768042 4.398619 2.182588 1.097720 3.858910 6.088593 6.232238 3.780404 5.667263 4.935511 4.327770 5.125900 2.522332 1.771275 1.767456 0.000000 4.962681 3.195239 1.017732 2.570753 2.805312 3.731973 4.295527 2.139182 2.701790 2.105213 4.038383 4.762376 2.766614 4.211161 3.903200 4.804980 5.045719 3.017333 3.732038 2.582578 3.003048 0.000000 2.800665 3.178650 2.585849 1.023199 4.789453 5.133511 6.125841 4.074810 4.879928 2.112586 2.109761 2.795635 4.931195 5.453281 4.858338 6.546130 6.991853 4.484285 5.925026 4.927459 4.833101 2.436155 0.000000 2.891572 3.764055 4.495200 2.104722 6.255632 6.009383 7.308627 5.804110 6.938090 3.357914 1.114957 2.189145 6.554472 6.115202 5.432782 7.694663 8.190812 5.920963 7.884382 7.135177 6.953140 4.603311 2.446623 0.000000 3.705473 2.435104 4.008497 2.126829 5.433294 4.945679 6.215298 5.002166 6.324065 2.617986 1.121022 2.170083 5.997281 5.196536 4.143711 6.439818 7.165312 4.834011 7.120399 6.760345 6.394957 4.486474 3.009972 1.799433 0.000000 2.378530 2.919645 4.030492 2.776489 6.098423 6.125757 6.988176 5.042401 5.939106 2.977843 2.197377 1.108829 6.729091 6.732893 5.365098 6.948900 8.047273 4.706763 6.771870 6.501419 5.562630 4.609253 3.125502 3.123631 2.572515 0.000000 2.376763 4.099061 5.394264 3.473653 7.367654 7.160439 8.242340 6.523922 7.545359 4.169235 2.193120 1.105606 7.934583 7.566854 6.341073 8.298126 9.267229 6.251831 8.410298 8.017347 7.255693 5.830795 3.817551 2.568005 2.503934 1.794095 0.000000 1.8002683 0.3217584 0.2913705 -9.95152 -9.94286 -9.93827 -9.90198 -9.89160 -9.88441 -9.88393 -9.17425 -6.99947 -6.98643 -6.98590 -0.97351 -0.84913 -0.83153 -0.78908 -0.77635 -0.68873 -0.65831 -0.58350 -0.56248 -0.53133 -0.52654 -0.52192 -0.49982 -0.44881 -0.43527 -0.42353 -0.41341 -0.40666 -0.39546 -0.36899 -0.36198 -0.35705 -0.34980 -0.33528 -0.32700 -0.32224 -0.30503 -0.30023 -0.26314 -0.25985 -0.25679 -0.24592 -0.22589 -0.20686 -0.20113 0.00405 0.00738 0.05172 0.08256 0.09328 0.09884 0.10327 0.10465 0.10662 0.11630 0.11887 0.13068 0.13712 0.14238 0.15119 0.15695 0.17356 0.18012 0.18597 0.18942 0.20011 0.22205 0.22871 0.24300 0.25226 0.25924 0.26270 0.27107 0.27254 0.28253 0.28979 0.29644 0.30093 0.30755 0.32623 0.33490 0.34166 0.35067 0.36764 0.37968 0.38420 0.39864 0.41620 0.43445 0.43638 0.45495 0.47581 0.48794 0.50201 0.51273 0.54486 0.57237 0.58242 0.59410 0.61392 0.63388 0.68191 0.70386 0.72266 0.74559 0.76571 0.79617 0.82004 0.82516 0.83366 0.85281 0.89296 0.90935 0.93584 0.94900 0.96440 0.98441 1.00235 1.02570 1.06064 1.07773 1.09319 1.10136 1.10589 1.12222 1.14358 1.15747 1.17910 1.21075 1.25323 1.27277 1.31207 1.37693 1.45468 1.52472 1.71818 5.89848 5.90624 5.92038 8.65754 22.38753 22.45878 22.48680 22.56781 22.60121 22.63719 22.65504 22.66565 31.48390 31.52877 41.57416 217.53684 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69369 -18.72640 -14.01490 -14.01045 -10.01670 -9.95152 -9.94286 -9.93827 -9.90198 -9.89160 -9.88441 -9.88393 -9.17425 -6.99947 -6.98643 -6.98590 -0.97351 -0.84913 -0.83153 -0.78908 -0.77635 -0.68873 -0.65831 -0.58350 -0.56248 -0.53133 -0.52654 -0.52192 -0.49982 -0.44881 -0.43527 -0.42353 -0.41341 -0.40666 -0.39546 -0.36899 -0.36198 -0.35705 -0.34980 -0.33528 -0.32700 -0.32224 -0.30503 -0.30023 -0.26314 -0.25985 -0.25679 -0.24592 -0.22589 -0.20686 -0.20113 0.00405 0.00738 0.05172 0.08256 0.09328 0.09884 0.10327 0.10465 0.10662 0.11630 0.11887 0.13068 0.13712 0.14238 0.15119 0.15695 0.17356 0.18012 0.18597 0.18942 0.20011 0.22205 0.22871 0.24300 0.25226 0.25924 0.26270 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0.07580 -0.02498 0.05607 0.10578 -0.03124 0.05033 -0.01113 -0.01245 0.02052 -0.02216 -0.02691 0.02078 0.02012 -0.00862 -0.01123 -0.00005 0.01084 -0.00798 0.06325 -0.03000 -0.02943 -0.03668 -0.00628 -0.08119 0.03702 -0.02989 0.01342 -0.00820 0.00759 -0.08054 -0.00836 0.06544 -0.00351 -0.03908 0.00198 0.00970 -0.04622 -0.04442 -0.15337 0.04954 -0.14762 0.07860 -0.00696 0.07435 -0.03519 -0.05959 -0.03208 -0.13435 0.12747 0.09283 0.05307 -0.08317 0.03824 0.02859 -0.17221 0.25732 0.18008 0.27235 0.03622 -0.02703 -0.01785 0.00285 -0.07899 -0.14425 -0.36870 0.71975 -0.29868 0.26259 0.34750 0.04974 0.58904 -0.63575 0.19226 0.29882 0.27699 -0.16057 -0.20224 -0.08968 0.01892 -0.01715 -0.01518 -0.00329 -0.01239 0.03693 0.01252 0.00265 0.01723 -0.00160 -0.00340 0.00072 0.00053 0.00026 -0.00038 0.00024 -0.00021 0.00720 0.00003 -0.00001 0.00021 0.00005 0.00142 0.00361 -0.00001 0.00023 0.00017 0.00009 0.00024 0.00009 0.00069 0.00045 -0.00106 -0.00171 -0.00391 -0.00438 0.00325 -0.01769 0.00405 0.00315 -0.00592 0.01388 0.02217 0.00695 -0.02271 0.00797 -0.00087 -0.01881 -0.03532 0.05036 0.04032 0.04935 -0.00544 -0.08735 0.07210 0.00366 0.00210 0.01695 -0.02784 0.00186 0.00708 -0.00396 -0.07811 -0.00257 -0.17749 0.01212 0.01948 -0.06562 0.05033 -0.13253 0.03121 0.17434 0.06968 0.12021 -0.19884 -0.72334 -0.17698 -0.06476 0.21940 0.24753 0.82393 0.00005 0.56163 1.39986 -0.73850 0.76008 -0.26966 -0.40634 -0.50796 -0.23069 -0.16208 0.21359 0.25526 0.01765 0.20081 -0.16328 0.11399 -0.28389 0.43669 -0.31732 -0.22724 -0.29745 -0.02155 -0.64698 0.23600 -0.27513 0.07941 -0.24385 0.01172 -0.74414 0.05762 0.35214 0.06142 -0.36244 0.10020 0.15786 -0.36448 -0.13635 -0.68603 -0.09544 -0.76021 0.72929 0.01065 0.11818 -0.07698 -0.54470 0.03077 -0.42150 0.09032 0.05624 -0.96634 -0.04701 -0.16564 -0.53495 0.77048 -0.77591 -0.95844 -0.64961 -0.01496 -0.01465 0.09655 -0.02643 0.22627 0.12746 0.78320 -1.83338 0.76575 -0.70624 -0.81628 -0.21705 -1.23599 0.76349 -0.17925 -0.30935 -0.14203 0.17196 0.06554 -0.05397 -0.00668 -0.06502 0.16927 0.01412 0.10955 -0.06063 -0.08617 -0.01049 -0.10259 0.01909 0.10587 -0.01363 0.00268 -0.00240 -0.00022 0.00061 -0.00147 -0.01076 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74381 1.22407 0.97349 1.01259 1.07851 0.92292 1.79821 1.79693 1.79363 0.22787 0.22795 0.22806 0.86358 0.84773 0.80750 0.87480 0.84263 0.76513 1.13240 0.85930 0.96489 0.84047 1.24560 1.12697 1.05345 0.42890 0.38979 0.24162 1.15921 0.83109 0.82363 0.73900 0.98995 1.13024 0.97435 0.21572 0.38899 0.14266 1.15925 0.83109 0.82736 0.73581 0.96676 1.09119 1.02420 0.17294 0.32320 0.25001 1.17425 0.81423 0.73596 0.48609 0.88608 0.86905 0.89460 0.07658 0.03131 0.15425 1.17418 0.81438 0.73152 0.59557 0.90527 0.86496 0.92826 0.15340 0.11841 0.22056 1.17419 0.81442 0.73282 0.57917 0.87917 0.90426 0.91271 0.14716 0.17633 0.19289 1.17440 0.81412 0.73527 0.56878 0.76920 0.88405 0.92242 0.00576 0.01293 0.18643 1.17421 0.81427 0.72550 0.69178 0.92938 0.88018 0.91595 0.23585 0.15124 0.21611 1.17447 0.81440 0.79501 0.13650 0.84832 0.80104 0.85446 0.06221 0.14181 0.06978 1.17433 0.81431 0.73109 0.61619 0.84463 0.87705 0.90468 0.09116 0.11694 0.20845 1.17438 0.81413 0.73507 0.75074 0.89794 0.87841 0.85269 0.20130 0.17850 0.11290 0.51813 0.25273 0.51743 0.25375 0.50870 0.22168 0.51554 0.26102 0.51685 0.24673 0.50332 0.25665 0.51207 0.25764 0.51547 0.28348 0.51198 0.25214 0.50089 0.22678 0.49581 0.21970 0.50844 0.24674 0.49972 0.24351 0.50518 0.20132 0.50869 0.22570 -0.7073 -0.1982 -1.8198 1.9625 -80.8986 -80.1780 -77.6100 6.9477 4.1300 0.3142 -1.3364 -0.6157 1.9522 6.9477 4.1300 0.3142 -126.7113 14.9247 0.0828 -25.7513 27.4067 18.9831 -25.2851 -3.7869 4.2537 6.6939 -4195.0109 -663.8683 -268.6856 55.9311 96.6632 -39.1131 -67.1585 16.2263 -57.1797 -771.3861 -674.8790 -158.4283 -22.5076 11.9669 -12.8882 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 0 175.55139999999994 AuxInfo=1/0/N:9,6,7,12,11,8,5,10,1,4,3,2/E:(2,3)/CRV:8.3,12.1/rA:27ClO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s8;s2s3s4;s4;s1s11;s5;s6;s6;s7;s7;s8;s9;s9;s9;s3;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209480 0.000000 5.227200 2.344982 0.000000 3.236475 2.341431 2.353444 0.000000 7.643768 3.649647 2.499476 4.545512 0.000000 8.001778 3.525755 3.302539 4.769062 1.533459 0.000000 8.942856 4.371476 3.849676 5.775430 1.537829 1.538634 0.000000 6.643704 2.874315 1.480761 3.744053 1.531397 2.651026 2.647938 0.000000 7.218503 4.181700 2.475250 4.745702 2.542067 3.949915 3.459718 1.543283 0.000000 4.493422 1.274702 1.391047 1.401566 3.394145 3.648727 4.510115 2.509174 3.690675 0.000000 2.821897 2.829941 3.715662 1.460685 5.750617 5.696387 6.820244 4.993380 6.069534 2.488558 0.000000 1.905901 3.812318 4.613813 2.498960 6.889808 7.003867 7.980919 5.890392 6.722731 3.504071 1.529328 0.000000 7.873313 4.478874 2.895930 4.910280 1.098799 2.252848 2.250705 2.221940 2.807133 3.971317 6.210509 7.359403 0.000000 8.419584 4.288851 4.001482 5.228462 2.267583 1.094107 2.268888 3.558873 4.799241 4.309379 6.101938 7.510307 2.547644 0.000000 7.537507 2.737119 3.242831 4.324913 2.249799 1.094008 2.267364 2.809278 4.271076 3.178331 5.046387 6.338844 3.138372 1.843767 0.000000 9.140404 4.318444 4.139706 6.039256 2.265360 2.263799 1.095329 2.819926 3.511934 4.677754 6.997389 8.042021 3.146745 3.153418 2.557264 0.000000 9.876063 5.436576 4.748462 6.713963 2.273581 2.274062 1.093934 3.553735 4.115668 5.506067 7.794439 8.992853 2.546232 2.575488 3.163446 1.838510 0.000000 6.803906 2.402957 2.065378 3.916365 2.151518 2.770452 2.720519 1.105674 2.181181 2.538719 4.943694 5.777217 3.103080 3.822353 2.574757 2.497188 3.760194 0.000000 8.282009 4.849584 3.432653 5.731073 2.762077 4.098284 3.197322 2.183825 1.103977 4.568319 7.007969 7.688849 3.069386 4.966480 4.509830 3.085444 3.694982 2.544860 0.000000 7.288530 4.858512 2.765692 4.969507 2.833332 4.349634 3.944305 2.200915 1.108077 4.129086 6.387029 7.057538 2.655032 5.013810 4.840258 4.242163 4.415842 3.109173 1.783380 0.000000 6.811018 4.232188 2.731866 4.699796 3.504075 4.797545 4.390562 2.195933 1.104042 3.751610 5.941870 6.351787 3.847645 5.705743 4.926717 4.267590 5.125622 2.512450 1.794594 1.793336 0.000000 5.046738 3.249730 1.021660 2.525325 2.938861 3.900160 4.432505 2.154014 2.705799 2.098769 3.984727 4.813132 2.957182 4.422688 4.023065 4.868968 5.193382 2.976993 3.747865 2.580178 2.970041 0.000000 2.912918 3.254937 2.546775 1.021417 4.825357 5.265547 6.201516 4.026961 4.793705 2.118306 2.134194 2.836739 4.983358 5.655488 5.000154 6.557958 7.065881 4.423128 5.852533 4.803510 4.728235 2.297615 0.000000 2.998812 3.652488 4.386308 2.121539 6.247735 6.069982 7.334821 5.698629 6.831602 3.260253 1.106460 2.168241 6.595907 6.289897 5.473131 7.632088 8.241434 5.753215 7.781055 7.038689 6.808553 4.515327 2.529891 0.000000 3.804449 2.305109 3.877849 2.065386 5.621638 5.350794 6.481220 4.925632 6.138179 2.499482 1.107326 2.151998 6.242774 5.808342 4.539784 6.551099 7.490057 4.659153 6.965365 6.615232 6.048603 4.392821 2.984199 1.794380 0.000000 2.436201 3.634312 4.439387 2.756982 6.755557 6.995520 7.794101 5.581831 6.267117 3.422350 2.198338 1.099325 7.300470 7.641207 6.322557 7.731136 8.838115 5.366167 7.190762 6.699861 5.754948 4.733356 3.132105 3.102119 2.547969 0.000000 2.433550 4.528889 5.621648 3.456421 7.799523 7.767515 8.808832 6.855360 7.752320 4.421381 2.197014 1.100371 8.310211 8.233436 7.018237 8.837043 9.830513 6.656995 8.688034 8.127075 7.379917 5.866530 3.847067 2.509965 2.533921 1.818384 0.000000 1.8484002 0.2853251 0.2641427 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= 152 152 152 152 152 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5126 LenP2D= 16972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.69D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -957.597110002907 -957.563986714246 0.033123288661 -957.788225854976 -0.224239140730 -957.744291196844 0.043934658132 -957.859723434783 -0.115432237939 -957.881314667046 -0.021591232263 -957.881564331118 -0.000249664072 -957.881599696391 -0.000035365273 -957.881601955518 -0.000002259127 -957.881655219649 -0.000053264131 -957.881655376876 -0.000000157227 -957.881655409978 -0.000000033102 -957.881655505321 -0.000000095343 -957.881655515766 -0.000000010445 -957.881655516440 -0.000000000674 -957.881655516492 -0.000000000051 -957.881655516482 0.000000000010 -957.881655516 17 9.544594793193e+02 -3.865926516008e+03 1.147524099838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78274863e-01 -7.79920010e-02 -7.15979351e-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 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020829252 -0.023347689 -0.022825749 -0.009242908 0.020091830 0.059240168 0.000611509 0.008558557 0.012790705 -0.001151679 -0.003005329 0.012204105 0.006544227 -0.005536777 0.003019165 0.009381758 0.014655370 0.003581714 -0.015285660 -0.002794144 0.003671192 0.006249160 -0.002027118 0.001793425 -0.000994306 -0.006243404 0.006575583 0.011467014 -0.020751667 -0.062387906 -0.008939938 0.015165623 -0.003642511 -0.013238178 0.015344342 0.028343185 -0.001850970 0.001155101 -0.001788214 -0.005060858 0.002835608 -0.005910071 -0.000173766 -0.005205400 0.001205135 0.004607978 -0.003103122 0.004958142 -0.003528628 0.002969161 -0.005051174 0.000225618 0.001518987 -0.014389442 -0.004741028 -0.000176664 0.001650009 -0.000536952 0.001879264 -0.008119977 0.003731798 -0.002255907 0.001696930 0.002558374 -0.000570885 -0.004854416 -0.002023555 -0.000773939 -0.003450896 -0.000617891 -0.003989686 0.005042205 0.002233069 -0.008599406 -0.006809572 0.000455019 0.004000013 -0.004042940 -0.001508459 0.000207283 -0.002498794 0.062387906 0.012889936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.894052755352 -957.894163183324 -0.000110427972 -957.894161940463 0.000001242862 -957.894163951284 -0.000002010822 -957.894272086567 -0.000108135283 -957.894272164779 -0.000000078212 -957.894272188255 -0.000000023476 -957.894272332898 -0.000000144643 -957.894272349930 -0.000000017032 -957.894272350228 -0.000000000299 -957.894272350250 -0.000000000022 -957.894272350271 -0.000000000021 -957.894272350 12 9.541187053680e+02 -3.827178528691e+03 1.128365156352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689933 -18.719469 -14.019862 -14.015391 -10.019473 -9.960806 -9.945221 -9.939123 -9.903192 -9.894890 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0.843695 0.876081 0.896755 0.938697 0.947753 0.970153 1.001386 1.013166 1.026470 1.052351 1.061073 1.092180 1.094839 1.107342 1.118249 1.129993 1.140686 1.174750 1.196111 1.249457 1.269160 1.291522 1.349800 1.424143 1.519198 1.708609 5.899491 5.909844 5.922276 8.637133 22.377001 22.452551 22.482317 22.565756 22.596115 22.626034 22.645756 22.660652 31.478153 31.518296 41.568811 217.507667 137.017172 29.118214 22.046392 22.045734 15.960688 15.958037 15.958504 15.959963 15.957604 15.958056 15.956466 15.957461 21.398259 20.480161 20.496870 20.497651 2.310105 2.211302 1.846759 1.627745 2.341826 1.689916 1.899940 1.599281 1.581715 1.670605 1.338257 1.290534 1.429609 1.189988 1.107842 1.122678 1.288175 1.393085 1.266003 1.361387 1.249643 1.228189 2.011689 1.438761 1.458654 1.538091 1.065111 1.237284 2.298006 2.306323 1.321380 1.320647 2.117002 2.184526 1.950062 2.408451 2.250253 1.340092 1.105016 1.400491 1.341591 1.260461 1.210206 1.214091 1.162227 1.206427 1.330504 1.038247 1.394881 1.253982 1.375887 1.280903 1.224118 1.110124 1.306715 1.493929 1.768007 1.062175 1.163018 1.343117 1.208032 1.249566 1.318255 1.432173 1.338215 1.589655 1.442201 1.628304 1.383560 1.626019 1.376043 1.575763 1.811994 2.087778 2.099345 2.057258 2.435764 2.256963 2.738623 2.403787 2.319442 2.459286 2.105437 2.520367 2.167648 2.658200 2.225405 2.257279 2.455569 2.749835 2.270400 2.585481 2.667933 2.910188 2.635245 2.403610 2.780266 2.787677 2.803849 2.989408 2.865941 2.925158 2.967836 3.054182 3.073890 2.944903 2.978003 2.819090 2.904010 2.638355 2.735831 2.647899 2.735300 2.581502 2.680064 2.658220 2.621608 2.753723 2.747615 2.755330 2.830354 2.704029 3.026471 3.695846 3.686615 5.112399 16.522339 16.540120 16.548168 34.750252 57.397282 57.423891 57.410108 57.405227 57.381292 57.381492 57.389107 57.376558 80.073094 80.074415 105.846093 561.684428 9.541187053680D+02 PT1678S 2018-04-18T17:50:47.000+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 Cl O N N C C C C C C C C H H H H H H H H H H H H H H H -0.029420 -0.283390 -0.394839 -0.381792 -0.122414 -0.506522 -0.513124 -0.073359 -0.734470 0.301997 -0.378818 -0.596052 0.229136 0.228818 0.269617 0.223435 0.236416 0.240037 0.230289 0.201054 0.235875 0.272326 0.284494 0.244825 0.256769 0.293502 0.265609 0.00000 -9.96081 -9.94522 -9.93912 -9.90319 -9.89489 -9.88987 -9.88864 -9.16862 -6.99404 -6.98112 -6.98062 -0.94845 -0.84833 -0.83323 -0.77409 -0.76525 -0.69279 -0.66485 -0.58982 -0.56630 -0.53890 -0.52892 -0.52404 -0.50403 -0.45590 -0.43875 -0.42007 -0.41388 -0.39993 -0.39608 -0.37100 -0.36137 -0.35514 -0.34683 -0.33727 -0.32632 -0.32353 -0.31239 -0.30000 -0.26131 -0.25636 -0.25419 -0.24453 -0.21250 -0.20664 -0.20132 -0.03367 0.01274 0.04274 0.08028 0.08987 0.09527 0.09829 0.10121 0.10643 0.10973 0.11628 0.13165 0.13608 0.14137 0.15305 0.16026 0.17393 0.17567 0.18265 0.18648 0.19922 0.21958 0.22550 0.23044 0.24081 0.25337 0.26214 0.26425 0.26587 0.28339 0.29084 0.29539 0.30084 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68993 -18.71947 -14.01986 -14.01539 -10.01947 -9.96081 -9.94522 -9.93912 -9.90319 -9.89489 -9.88987 -9.88864 -9.16862 -6.99404 -6.98112 -6.98062 -0.94845 -0.84833 -0.83323 -0.77409 -0.76525 -0.69279 -0.66485 -0.58982 -0.56630 -0.53890 -0.52892 -0.52404 -0.50403 -0.45590 -0.43875 -0.42007 -0.41388 -0.39993 -0.39608 -0.37100 -0.36137 -0.35514 -0.34683 -0.33727 -0.32632 -0.32353 -0.31239 -0.30000 -0.26131 -0.25636 -0.25419 -0.24453 -0.21250 -0.20664 -0.20132 -0.03367 0.01274 0.04274 0.08028 0.08987 0.09527 0.09829 0.10121 0.10643 0.10973 0.11628 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0.30535 0.22351 0.05861 0.12726 -0.09845 -0.10610 -0.04520 -0.11249 0.15418 0.04544 0.09529 -0.03326 -0.02730 -0.04761 -0.11411 0.00764 0.09036 -0.00838 0.00335 -0.00427 -0.00015 -0.00168 -0.00519 -0.00544 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74383 1.22405 0.97380 1.01276 1.07825 0.93197 1.79864 1.80012 1.78873 0.22821 0.22818 0.22889 0.86450 0.88271 0.73972 0.92016 0.94151 0.70439 1.13249 0.85925 0.96774 0.85841 1.25575 1.11193 1.02078 0.45292 0.40701 0.26579 1.15912 0.83119 0.81851 0.71357 0.98502 1.14243 0.99132 0.19004 0.39819 0.17540 1.15910 0.83128 0.81687 0.70157 0.97329 1.13397 1.01866 0.16548 0.37966 0.22357 1.17428 0.81424 0.73545 0.49669 0.87373 0.86775 0.89463 0.05951 0.03789 0.16268 1.17423 0.81439 0.73212 0.60327 0.89835 0.85138 0.92789 0.16085 0.10658 0.23318 1.17424 0.81443 0.73228 0.59080 0.86897 0.89336 0.91121 0.14715 0.17597 0.19926 1.17438 0.81412 0.73613 0.55964 0.76909 0.87926 0.93817 -0.00824 0.00997 0.18376 1.17425 0.81430 0.72448 0.70156 0.92756 0.86928 0.91142 0.24061 0.14346 0.21424 1.17450 0.81448 0.79316 0.11034 0.84436 0.79860 0.84762 0.08623 0.14029 0.06867 1.17428 0.81432 0.73200 0.60458 0.83378 0.87841 0.93676 0.03359 0.10774 0.21800 1.17451 0.81409 0.73981 0.75647 0.89077 0.92302 0.75724 0.16093 0.21222 0.11883 0.51721 0.25713 0.51427 0.25766 0.50936 0.22714 0.51265 0.26469 0.51398 0.24968 0.51083 0.24899 0.50909 0.25899 0.51053 0.29315 0.50967 0.25948 0.49859 0.22715 0.49379 0.21321 0.51177 0.24882 0.49994 0.23213 0.50888 0.21133 0.50973 0.22566 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 Cl O N N C C C C C C C C H H H H H H H H H H H H H H H -0.090393 -0.332082 -0.404805 -0.403443 -0.116842 -0.502246 -0.507679 -0.056272 -0.721164 0.321740 -0.333460 -0.547878 0.225655 0.228070 0.263507 0.222652 0.236341 0.240189 0.231921 0.196323 0.230852 0.274250 0.293005 0.239413 0.267933 0.279797 0.264615 0.00000 -2.69269299e-01 -2.53947444e-01 -7.63926604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6844 -0.6455 -1.9417 2.1576 -82.7928 -79.7179 -79.3288 6.3445 7.2874 -0.6838 -2.1797 0.8953 1.2844 6.3445 7.2874 -0.6838 -148.0817 3.8137 9.5054 -26.3368 21.8544 40.1133 -30.4516 -6.4402 6.8382 5.9480 -4777.5244 -612.7656 -313.8496 49.6123 277.0646 -45.9694 -72.4007 86.0246 -59.8665 -845.1281 -774.8074 -153.8890 -29.4931 40.1639 -17.6153 0 -957.8942724 5.846E-9 3.211E-5 -1.6205402,0.6656293,0.9549109,4.7170103,5.4180192,-0.5083756 C01 [X(C8H15Cl1N2O1)] -0.2692693 -0.2539474 -0.7639266 @ -0.000003879 -0.000005044 -0.000021564 0.000022502 -0.000065542 -0.000125825 0.000015039 0.000008373 -0.000031886 -0.000027518 -0.000066816 -0.000035055 -0.000038889 0.000016158 -0.000024678 -0.000018388 -0.000049297 -0.000005957 0.000048425 0.000026215 -0.000023293 0.000014727 -0.000037126 0.000031883 0.000000848 0.000037604 -0.000016307 -0.000032572 0.000095936 0.000148977 0.000020595 -0.000016799 0.000028079 -0.000033727 0.000028976 -0.000011515 -0.000000862 0.000001703 0.000012190 0.000014467 0.000016583 0.000022940 0.000007051 0.000008750 0.000005199 -0.000011460 -0.000000552 0.000003840 -0.000009312 -0.000007080 0.000026222 -0.000002394 0.000001514 -0.000010256 -0.000003558 -0.000008434 0.000004826 0.000001020 -0.000003594 0.000010288 -0.000007665 -0.000014435 -0.000003894 -0.000017136 0.000016298 0.000009644 0.000031014 -0.000001769 0.000007816 0.000008145 0.000014074 0.000003616 0.000018386 0.000013865 -0.000001869 0.000001081 -0.000001989 -0.000002386 0.000004060 -0.000007571 -0.000001034 175.55139999999994 AuxInfo=1/0/N:9,6,7,12,11,8,5,10,1,4,3,2/E:(2,3)/CRV:8.3,12.1/rA:27ClO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s8;s2s3s4;s4;s1s11;s5;s6;s6;s7;s7;s8;s9;s9;s9;s3;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297299 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55139999999994 0 1 AuxInfo=1/0/N:9,6,7,12,11,8,5,10,1,4,3,2/E:(2,3)/CRV:8.3,12.1/rA:27ClO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s8;s2s3s4;s4;s1s11;s5;s6;s6;s7;s7;s8;s9;s9;s9;s3;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22746.inp" -scrdir="/scratch/" chk=000297299-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 000297299 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 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000045 0.055947 0.018476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.650222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.8003926375 158 360 158 51 51 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 27 27 27 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 0 175.55139999999994 AuxInfo=1/0/N:9,6,7,12,11,8,5,10,1,4,3,2/E:(2,3)/CRV:8.3,12.1/rA:27ClO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s8;s2s3s4;s4;s1s11;s5;s6;s6;s7;s7;s8;s9;s9;s9;s3;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209480 0.000000 5.227200 2.344981 0.000000 3.236475 2.341432 2.353445 0.000000 7.643768 3.649647 2.499476 4.545512 0.000000 8.001779 3.525755 3.302538 4.769062 1.533459 0.000000 8.942857 4.371476 3.849676 5.775430 1.537829 1.538634 0.000000 6.643704 2.874314 1.480761 3.744053 1.531398 2.651027 2.647938 0.000000 7.218503 4.181700 2.475250 4.745702 2.542068 3.949916 3.459719 1.543284 0.000000 4.493422 1.274702 1.391047 1.401566 3.394145 3.648727 4.510115 2.509173 3.690675 0.000000 2.821897 2.829941 3.715662 1.460685 5.750617 5.696387 6.820244 4.993380 6.069534 2.488558 0.000000 1.905902 3.812317 4.613813 2.498960 6.889807 7.003866 7.980919 5.890391 6.722731 3.504071 1.529328 0.000000 7.873313 4.478873 2.895930 4.910279 1.098799 2.252849 2.250705 2.221940 2.807133 3.971316 6.210509 7.359402 0.000000 8.419584 4.288850 4.001481 5.228462 2.267582 1.094106 2.268888 3.558873 4.799241 4.309379 6.101938 7.510306 2.547644 0.000000 7.537507 2.737120 3.242831 4.324913 2.249799 1.094008 2.267365 2.809278 4.271077 3.178331 5.046386 6.338844 3.138372 1.843766 0.000000 9.140404 4.318444 4.139706 6.039256 2.265360 2.263799 1.095329 2.819926 3.511934 4.677753 6.997389 8.042020 3.146746 3.153418 2.557264 0.000000 9.876064 5.436576 4.748462 6.713964 2.273581 2.274063 1.093934 3.553735 4.115669 5.506067 7.794440 8.992853 2.546233 2.575488 3.163446 1.838510 0.000000 6.803906 2.402956 2.065377 3.916364 2.151518 2.770452 2.720520 1.105673 2.181182 2.538718 4.943694 5.777216 3.103079 3.822352 2.574758 2.497188 3.760194 0.000000 8.282009 4.849584 3.432652 5.731072 2.762077 4.098284 3.197322 2.183825 1.103977 4.568318 7.007969 7.688848 3.069386 4.966479 4.509831 3.085444 3.694982 2.544860 0.000000 7.288530 4.858512 2.765692 4.969508 2.833332 4.349634 3.944305 2.200915 1.108077 4.129086 6.387029 7.057538 2.655031 5.013809 4.840258 4.242163 4.415842 3.109173 1.783380 0.000000 6.811018 4.232187 2.731865 4.699797 3.504075 4.797544 4.390562 2.195933 1.104042 3.751610 5.941871 6.351787 3.847645 5.705742 4.926717 4.267590 5.125622 2.512450 1.794593 1.793336 0.000000 5.046738 3.249730 1.021660 2.525324 2.938861 3.900160 4.432505 2.154013 2.705799 2.098768 3.984727 4.813132 2.957182 4.422688 4.023065 4.868967 5.193382 2.976992 3.747865 2.580178 2.970041 0.000000 2.912918 3.254936 2.546775 1.021416 4.825357 5.265547 6.201516 4.026961 4.793705 2.118305 2.134193 2.836738 4.983358 5.655488 5.000154 6.557958 7.065882 4.423128 5.852532 4.803510 4.728235 2.297615 0.000000 2.998812 3.652488 4.386308 2.121539 6.247735 6.069982 7.334821 5.698628 6.831602 3.260253 1.106460 2.168240 6.595907 6.289897 5.473130 7.632088 8.241435 5.753215 7.781054 7.038689 6.808553 4.515326 2.529891 0.000000 3.804449 2.305109 3.877850 2.065386 5.621637 5.350793 6.481220 4.925632 6.138180 2.499483 1.107326 2.151998 6.242774 5.808341 4.539783 6.551099 7.490058 4.659152 6.965364 6.615232 6.048603 4.392821 2.984199 1.794380 0.000000 2.436201 3.634312 4.439387 2.756982 6.755558 6.995520 7.794102 5.581831 6.267118 3.422350 2.198337 1.099325 7.300470 7.641206 6.322557 7.731136 8.838115 5.366167 7.190762 6.699862 5.754948 4.733356 3.132104 3.102119 2.547970 0.000000 2.433551 4.528889 5.621649 3.456421 7.799523 7.767515 8.808832 6.855360 7.752320 4.421382 2.197014 1.100372 8.310211 8.233436 7.018236 8.837043 9.830513 6.656994 8.688033 8.127076 7.379917 5.866530 3.847067 2.509965 2.533921 1.818384 0.000000 C8H15ClN2O 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 0 175.55139999999994 AuxInfo=1/0/N:9,6,7,12,11,8,5,10,1,4,3,2/E:(2,3)/CRV:8.3,12.1/rA:27ClO1NNCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s8;s2s3s4;s4;s1s11;s5;s6;s6;s7;s7;s8;s9;s9;s9;s3;s4;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8484000 0.2853251 0.2641427 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= 5671 NPrTT= 27791 LenC2= 5126 LenP2D= 16972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.69D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -957.610057047123 -957.508381637124 0.101675409999 -957.781485803960 -0.273104166837 -957.775554230417 0.005931573544 -957.849676511567 -0.074122281150 -957.893270135260 -0.043593623693 -957.894092462213 -0.000822326953 -957.894284278040 -0.000191815827 -957.894297646671 -0.000013368631 -957.894284589904 0.000013056767 -957.894284278824 0.000000311080 -957.894284879343 -0.000000600519 -957.894284936874 -0.000000057531 -957.894284972283 -0.000000035409 -957.894284973387 -0.000000001104 -957.894284973471 -0.000000000084 -957.894284973468 0.000000000003 -957.894284973 17 9.541186434990e+02 -3.827178368295e+03 1.128365047185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.26D+02 4.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 2.73D+01 1.29D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 9.64D-02 2.71D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 3.10D-05 4.27D-04. 41 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 3.08D-09 4.49D-06. 3 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 1.48D-13 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.684 0.140 105.820 6.978 -7.543 88.657 188.471 -5.051 179.058 22.366 -34.308 159.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.300S 2018-04-18T17:54:48.000+02:00 -100.68993 -18.71948 -14.01987 -14.01538 -10.01948 -9.96080 -9.94522 -9.93913 -9.90320 -9.89489 -9.88986 -9.88865 -9.16862 -6.99404 -6.98112 -6.98062 -0.94845 -0.84834 -0.83323 -0.77409 -0.76525 -0.69279 -0.66485 -0.58982 -0.56630 -0.53890 -0.52892 -0.52404 -0.50403 -0.45590 -0.43875 -0.42007 -0.41388 -0.39993 -0.39608 -0.37100 -0.36137 -0.35514 -0.34683 -0.33727 -0.32632 -0.32353 -0.31239 -0.30000 -0.26131 -0.25636 -0.25419 -0.24454 -0.21251 -0.20664 -0.20131 -0.03367 0.01274 0.04274 0.08028 0.08987 0.09526 0.09828 0.10122 0.10642 0.10973 0.11627 0.13165 0.13608 0.14137 0.15305 0.16026 0.17393 0.17567 0.18264 0.18647 0.19922 0.21958 0.22549 0.23045 0.24079 0.25336 0.26214 0.26425 0.26588 0.28339 0.29083 0.29538 0.30084 0.30544 0.31683 0.33224 0.34138 0.34694 0.35590 0.37861 0.39088 0.39593 0.40167 0.42046 0.43950 0.44919 0.46325 0.47426 0.49178 0.50024 0.51762 0.56941 0.58112 0.58760 0.61649 0.64186 0.69058 0.70003 0.70615 0.74971 0.76351 0.79930 0.80774 0.81977 0.82909 0.84372 0.87609 0.89676 0.93870 0.94774 0.97016 1.00138 1.01317 1.02647 1.05235 1.06108 1.09218 1.09483 1.10734 1.11825 1.12999 1.14069 1.17474 1.19610 1.24946 1.26916 1.29151 1.34980 1.42412 1.51924 1.70862 5.89949 5.90989 5.92227 8.63713 22.37700 22.45255 22.48232 22.56576 22.59612 22.62603 22.64575 22.66065 31.47815 31.51830 41.56881 217.50767 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 Cl O N N C C C C C C C C H H H H H H H H H H H H H H H -0.090398 -0.332053 -0.404782 -0.403379 -0.116815 -0.502287 -0.507662 -0.056391 -0.721166 0.321711 -0.333508 -0.547883 0.225667 0.228079 0.263516 0.222655 0.236333 0.240256 0.231921 0.196325 0.230848 0.274236 0.292992 0.239428 0.267949 0.279796 0.264612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N C C C C C C C C -0.090398 -0.332053 -0.130546 -0.110386 0.108852 -0.010692 -0.048674 0.183865 -0.062072 0.321711 0.173868 -0.003475 0.00000 2.42253533e-01 5.27732895e-01 -6.19269390e-01 1.40683788e+02 1.39723068e-01 1.05820079e+02 6.97805948e+00 -7.54349330e+00 8.86565662e+01 -9.2943 0.0014 0.0020 0.0023 2.4954 6.9946 19.6122 37.0914 58.6947 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 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 17.0794 37.0440 58.5587 64.1434 79.4682 107.2259 151.6976 197.9596 225.0184 228.4773 275.1026 305.6540 319.6585 362.6754 392.6690 449.9399 474.3660 535.8252 542.6574 592.6579 686.6666 709.0292 760.6933 806.7508 819.1625 843.4175 885.5555 914.0155 925.8473 968.6666 984.3787 990.8201 1038.5702 1043.8382 1068.8385 1095.5621 1101.6281 1116.8897 1153.3329 1165.9871 1186.6351 1191.2527 1205.2613 1221.5783 1242.2135 1288.5721 1297.3067 1321.1659 1368.9098 1380.6140 1393.9822 1437.6828 1439.9874 1443.7711 1454.9068 1469.4951 1472.8123 1476.6979 1504.7869 1620.3237 2974.1415 2991.4155 3028.7406 3049.7884 3063.0384 3069.2301 3085.4090 3089.6716 3095.3886 3101.9480 3152.5517 3188.0605 3208.6489 3537.4128 3549.4872 5.3308 4.6672 5.8224 4.3399 3.4548 3.0535 3.9407 2.5031 1.3842 2.3651 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