Gaussian 09 GINC-KIMIK2157 CBGUSER 000118399 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.56949999999995 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,13,14,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9498.inp" -scrdir="/scratch/" chk=000118399.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000118399 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 13 14 14 5 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 12 25 13 26 13 27 1.7454 1.3611 1.4146 1.2282 1.5377 1.544 1.544 1.5455 1.3722 1.3722 1.0964 1.0954 1.0965 1.0955 1.0965 1.0965 1.0972 1.0964 1.0964 1.3949 1.0845 1.3948 1.0824 1.3949 1.0868 1.395 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 7 4 4 9 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 14 6 7 8 7 8 8 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 2 3 3 115.381 109.6534 109.6675 113.856 109.2039 107.1693 107.1662 118.3556 118.2931 123.3513 111.0815 112.4372 111.0982 106.8378 107.656 107.4863 112.4424 111.079 111.0981 106.8389 107.4881 107.6503 110.7401 112.0 112.0024 106.5132 106.524 108.7644 118.3317 122.9598 118.7086 118.3252 124.8073 116.8675 119.9951 119.6408 120.364 120.0013 119.6868 120.3118 119.977 120.0276 119.9954 113.4093 124.3185 122.2723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 3 13 13 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 1 1 3 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 2 12 2 12 2 11 2 11 89.9872 -90.0294 179.9835 179.9977 0.0142 60.0116 -120.0318 -59.8934 120.0632 -179.944 0.0126 177.5718 -62.7552 57.7602 -62.2405 57.4326 177.9479 53.5277 173.2007 -66.284 62.7716 -177.5521 -57.7494 -57.4075 62.2688 -177.9285 -173.1776 -53.5013 66.3014 -179.9993 -61.262 61.2482 -58.5642 60.1731 -177.3167 58.55 177.2873 -60.2024 179.9787 -0.0431 0.0244 -179.9973 -179.9648 0.0355 -0.0106 179.9898 -0.0121 179.9423 -179.9913 -0.0369 -0.0157 -179.9598 179.984 0.0399 179.9702 -0.0132 0.0162 -179.9672 -179.9561 0.0273 -0.0124 179.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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= 6555 NPrTT= 32717 LenC2= 5906 LenP2D= 19861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00234 0.00242 0.00292 0.01499 0.01532 0.02070 0.02156 0.02169 0.02188 0.02217 0.02220 0.02297 0.02319 0.02424 0.03819 0.04958 0.05253 0.05363 0.05367 0.05521 0.05523 0.05569 0.05751 0.06548 0.10838 0.12981 0.15387 0.15497 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16043 0.16067 0.16106 0.16176 0.16522 0.20253 0.22013 0.24120 0.25015 0.25322 0.25935 0.26613 0.27060 0.28171 0.28482 0.30488 0.33069 0.34005 0.34069 0.34076 0.34081 0.34081 0.34199 0.34226 0.34254 0.34507 0.35147 0.35189 0.35325 0.36291 0.40752 0.41288 0.42699 0.44689 0.46489 0.48965 0.50302 0.52112 0.92190 RFO step: Lambda=-1.24808855D-06. 1 2 3 0.00239182 0.00000464 0.00000000 0.00000331 0.00000005 0.00000005 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 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 3.50128 2.75351 2.60605 2.31988 2.92325 2.94607 2.94641 2.92969 2.68914 2.68072 2.08990 2.08740 2.08873 2.08762 2.08982 2.08849 2.08819 2.08979 2.08947 2.66333 2.06975 2.67205 2.06537 2.65540 2.06793 2.64878 2.06812 2.04285 1.90857 1.90473 1.96192 1.90784 1.88970 1.89045 2.08754 2.14143 2.05421 1.92024 1.95210 1.93618 1.88087 1.88961 1.88274 1.95080 1.92094 1.93589 1.88198 1.88200 1.89021 1.91057 1.95292 1.95181 1.87596 1.87591 1.89355 2.12524 2.09183 2.06611 2.12157 2.09727 2.06434 2.06486 2.11825 2.10007 2.06799 2.11539 2.09980 2.07344 2.07497 2.13244 1.86375 2.15568 2.26374 1.60167 -1.61167 3.13514 3.13708 0.00193 1.04000 -2.10392 -1.04616 2.09311 3.13935 -0.00457 -3.13491 -1.04515 1.05782 -1.05067 1.03909 -3.14112 1.00528 3.09504 -1.08517 1.03841 3.12919 -1.06253 -1.04820 1.04258 3.13405 -3.10368 -1.01290 1.07857 -3.14078 -1.06304 1.06544 -1.03055 1.04718 -3.10752 1.03649 3.11422 -1.04048 3.13354 -0.00756 -0.00585 3.13624 -3.13332 0.00733 0.00599 -3.13654 -0.00179 3.13686 3.13931 -0.00522 0.00151 -3.13701 -3.13917 0.00551 3.07718 0.00981 -0.06150 -3.12887 -3.07699 -0.00968 0.06156 3.12886 -0.00003 -0.00007 0.00002 0.00000 0.00008 0.00002 0.00004 -0.00005 0.00013 0.00013 0.00003 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00005 0.00006 0.00001 0.00004 0.00001 0.00015 -0.00003 0.00006 -0.00005 -0.00001 0.00005 -0.00002 0.00009 0.00002 -0.00011 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00005 -0.00002 -0.00003 0.00006 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00003 0.00006 -0.00003 -0.00002 -0.00002 0.00036 0.00021 -0.00014 -0.00004 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00044 0.00019 -0.00014 -0.00064 0.00009 0.00017 0.00017 0.00046 0.00031 -0.00007 -0.00004 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00004 -0.00003 -0.00026 0.00015 -0.00027 0.00013 0.00007 -0.00008 -0.00003 -0.00008 -0.00005 -0.00026 0.00002 -0.00017 -0.00011 0.00031 0.00021 0.00001 0.00041 -0.00042 -0.00020 -0.00012 -0.00004 0.00020 0.00009 0.00009 0.00004 -0.00019 -0.00005 0.00008 0.00008 0.00005 0.00007 0.00002 -0.00006 -0.00007 0.00004 0.00001 0.00021 -0.00040 0.00018 0.00024 -0.00059 0.00035 -0.00009 0.00011 -0.00002 -0.00005 0.00002 0.00003 -0.00004 -0.00007 0.00010 -0.00004 0.00010 -0.00005 0.00070 0.00048 0.00537 0.00320 -0.00217 -0.00357 -0.00302 -0.00330 -0.00275 -0.00347 -0.00292 0.00134 0.00138 0.00139 0.00115 0.00119 0.00120 0.00152 0.00156 0.00157 -0.00045 -0.00046 -0.00055 -0.00009 -0.00009 -0.00018 -0.00052 -0.00052 -0.00062 -0.00120 -0.00123 -0.00125 -0.00143 -0.00146 -0.00148 -0.00127 -0.00130 -0.00132 0.00048 0.00018 -0.00004 -0.00034 -0.00041 -0.00039 0.00013 0.00015 -0.00004 0.00005 0.00026 0.00035 -0.00014 -0.00015 -0.00015 -0.00016 -0.00019 0.00004 -0.00029 -0.00006 0.00028 0.00005 0.00029 0.00006 -0.00049 -0.00075 -0.00007 0.00017 0.00101 -0.00006 -0.00014 -0.00037 -0.00032 -0.00016 0.00016 0.00007 0.00010 0.00008 0.00013 0.00009 0.00013 0.00007 0.00007 0.00030 -0.00013 0.00033 -0.00006 0.00000 0.00013 0.00009 0.00013 0.00042 0.00031 0.00024 -0.00018 0.00027 -0.00035 -0.00030 0.00028 -0.00042 0.00013 0.00030 -0.00001 0.00007 -0.00018 -0.00009 -0.00011 0.00000 0.00022 0.00008 -0.00014 -0.00009 -0.00007 -0.00011 -0.00008 -0.00005 0.00014 0.00016 -0.00005 -0.00006 0.00041 -0.00035 -0.00007 0.00045 -0.00038 0.00014 -0.00011 -0.00003 0.00009 0.00002 -0.00011 0.00019 0.00005 -0.00023 -0.00004 0.00020 -0.00015 -0.00109 -0.00105 0.00195 0.00118 -0.00077 0.00084 0.00069 0.00018 0.00003 0.00051 0.00036 -0.00140 -0.00142 -0.00153 -0.00076 -0.00078 -0.00089 -0.00116 -0.00118 -0.00129 0.00158 0.00154 0.00164 0.00089 0.00086 0.00096 0.00132 0.00129 0.00139 -0.00022 -0.00016 -0.00031 -0.00017 -0.00011 -0.00026 -0.00020 -0.00015 -0.00030 -0.00016 0.00001 -0.00002 0.00015 0.00012 -0.00002 -0.00003 -0.00017 -0.00010 0.00004 -0.00027 -0.00013 0.00018 -0.00004 0.00032 0.00009 0.00033 0.00027 0.00019 0.00013 -0.00038 -0.00031 -0.00015 -0.00008 -0.00038 -0.00030 0.00012 0.00003 0.00037 0.00003 0.00003 -0.00020 0.00014 0.00014 0.00009 0.00003 0.00004 0.00001 0.00008 0.00004 0.00006 0.00003 0.00004 0.00004 0.00003 0.00006 0.00007 0.00007 0.00005 0.00006 0.00005 0.00037 0.00005 0.00026 -0.00035 0.00017 -0.00004 -0.00008 0.00029 -0.00001 -0.00029 0.00010 -0.00013 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00002 -0.00006 -0.00001 -0.00002 -0.00004 -0.00006 -0.00011 0.00007 0.00019 -0.00004 0.00016 0.00001 -0.00016 0.00017 -0.00014 -0.00003 0.00005 0.00000 -0.00005 0.00003 0.00004 -0.00007 0.00015 -0.00003 -0.00013 -0.00008 0.00030 -0.00020 -0.00040 -0.00057 0.00731 0.00438 -0.00293 -0.00273 -0.00233 -0.00312 -0.00272 -0.00296 -0.00256 -0.00006 -0.00004 -0.00014 0.00039 0.00040 0.00031 0.00036 0.00038 0.00028 0.00112 0.00109 0.00109 0.00081 0.00077 0.00077 0.00080 0.00077 0.00077 -0.00142 -0.00139 -0.00156 -0.00160 -0.00157 -0.00174 -0.00147 -0.00144 -0.00161 0.00033 0.00019 -0.00006 -0.00019 -0.00029 -0.00041 0.00011 -0.00002 -0.00015 0.00009 -0.00001 0.00023 0.00004 -0.00020 0.00017 -0.00007 0.00014 0.00031 -0.00010 0.00007 -0.00009 -0.00026 0.00014 -0.00002 3.50091 2.75321 2.60617 2.31992 2.92363 2.94610 2.94644 2.92950 2.68928 2.68086 2.08999 2.08743 2.08877 2.08763 2.08990 2.08853 2.08825 2.08982 2.08951 2.66337 2.06978 2.67211 2.06543 2.65547 2.06798 2.64885 2.06817 2.04322 1.90862 1.90499 1.96157 1.90800 1.88966 1.89036 2.08783 2.14142 2.05392 1.92034 1.95197 1.93620 1.88090 1.88961 1.88272 1.95084 1.92096 1.93591 1.88192 1.88199 1.89019 1.91053 1.95286 1.95170 1.87604 1.87610 1.89351 2.12540 2.09184 2.06595 2.12174 2.09713 2.06431 2.06491 2.11825 2.10002 2.06803 2.11543 2.09972 2.07359 2.07495 2.13231 1.86367 2.15598 2.26354 1.60127 -1.61224 -3.14073 3.14146 -0.00100 1.03727 -2.10625 -1.04928 2.09040 3.13638 -0.00713 -3.13497 -1.04519 1.05768 -1.05028 1.03950 -3.14082 1.00564 3.09542 -1.08490 1.03954 3.13028 -1.06144 -1.04739 1.04335 3.13482 -3.10287 -1.01213 1.07934 3.14099 -1.06444 1.06388 -1.03215 1.04561 -3.10926 1.03502 3.11278 -1.04210 3.13386 -0.00737 -0.00591 3.13605 -3.13361 0.00692 0.00610 -3.13656 -0.00194 3.13695 3.13930 -0.00500 0.00155 -3.13720 -3.13900 0.00544 3.07732 0.01012 -0.06160 -3.12880 -3.07708 -0.00994 0.06170 3.12884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000052 0.009775 0.002392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.562758e-06 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 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 13 14 14 5 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 12 25 13 26 13 27 1.8528 1.4571 1.3791 1.2276 1.5469 1.559 1.5592 1.5503 1.423 1.4186 1.1059 1.1046 1.1053 1.1047 1.1059 1.1052 1.105 1.1059 1.1057 1.4094 1.0953 1.414 1.0929 1.4052 1.0943 1.4017 1.0944 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 5 6 6 7 4 4 9 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 14 6 7 8 7 8 8 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 2 3 3 117.0467 109.3531 109.1331 112.4098 109.3109 108.2717 108.3146 119.6073 122.695 117.6976 110.0216 111.8469 110.935 107.766 108.2665 107.8733 111.7724 110.0615 110.9182 107.8296 107.8306 108.3011 109.4678 111.8942 111.8306 107.4848 107.4816 108.4922 121.7675 119.8529 118.3796 121.5571 120.1649 118.278 118.3079 121.367 120.3249 118.4872 121.203 120.3096 118.7995 118.8872 122.1796 106.785 123.5113 129.7027 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 3 13 13 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 1 1 3 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 2 12 2 12 2 11 2 91.7688 -92.3419 -180.3694 179.7413 0.1107 59.5874 -120.5457 -59.9405 119.9264 179.8713 -0.2618 -179.6171 -59.8827 60.6087 -60.1989 59.5355 -179.973 57.5982 177.3326 -62.1759 59.4967 179.2894 -60.8782 -60.0574 59.7353 179.5677 -177.8276 -58.0349 61.7975 180.0468 -60.9079 61.0453 -59.0462 59.999 -178.0477 59.3862 178.4315 -59.6153 179.5384 -0.4331 -0.3352 179.6934 -179.5262 0.4202 0.3431 -179.7104 -0.1026 179.7289 179.8692 -0.2993 0.0865 -179.7372 -179.8609 0.3154 176.3094 0.5621 -3.5239 -179.2711 -176.2984 -0.5547 3.5269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.56949999999995 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,13,14,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.647483 0.000000 2.640477 2.316215 0.000000 8.085470 5.642270 6.052633 0.000000 6.569423 4.104566 4.669265 1.537703 0.000000 8.895584 6.331202 7.117657 1.544040 2.519062 0.000000 8.544087 6.331100 6.245139 1.543986 2.519236 2.517197 0.000000 8.817632 6.424432 6.782912 1.545546 2.583722 2.486298 2.486205 0.000000 6.052101 3.658424 4.289551 2.500357 1.372207 3.025643 3.024861 3.845961 0.000000 6.053004 3.658886 4.290429 2.499576 1.372242 3.558543 3.558932 2.820674 2.415872 0.000000 4.730757 2.386558 3.294041 3.782084 2.376016 4.319450 4.318746 4.958426 1.394898 2.789801 0.000000 4.731849 2.387240 3.294956 3.781474 2.375920 4.708146 4.708138 4.213009 2.789655 1.394846 2.416069 0.000000 3.906508 1.361102 2.660660 4.281168 2.743465 5.016361 5.016056 5.105420 2.415984 2.416088 1.394909 1.394992 0.000000 1.745385 1.414562 1.228221 6.378295 4.881568 7.264909 6.807667 7.132910 4.424167 4.425037 3.192444 3.193521 2.346091 0.000000 9.958416 7.406925 8.095680 2.191787 3.483339 1.096380 2.786979 2.676836 4.053060 4.451807 5.383842 5.690099 6.079558 8.306765 0.000000 8.772543 6.264136 7.068486 2.207968 2.815446 1.095427 2.768151 3.467488 2.793461 4.050612 4.059842 5.008701 5.012421 7.186085 1.760052 0.000000 8.813875 6.180947 7.283656 2.192114 2.755836 1.096534 3.484235 2.783515 3.323605 3.503932 4.414329 4.551720 4.931734 7.264445 1.770226 1.767541 0.000000 8.409071 6.264429 6.170673 2.208009 2.815891 2.768030 1.095460 3.467459 2.792914 4.051271 4.059437 5.009059 5.012496 6.714366 3.129281 2.567272 3.778815 0.000000 9.634271 7.406889 7.311590 2.191769 3.483510 2.787197 1.096460 2.676506 4.052637 4.452046 5.383410 5.690042 6.079349 7.895291 2.608348 3.129889 3.803627 1.760156 0.000000 8.191403 6.180535 5.737865 2.192017 2.755951 3.484181 1.096471 2.783529 3.322103 3.504530 4.412857 4.551567 4.930975 6.454604 3.803490 3.778740 4.345066 1.767537 1.770177 0.000000 9.882832 7.486109 7.788824 2.189448 3.528457 2.713277 2.713065 1.097223 4.674379 3.911511 5.890752 5.305623 6.152345 8.183881 2.439000 3.704898 3.133624 3.704652 2.438476 3.133527 0.000000 8.826215 6.369864 7.033191 2.204643 2.878099 2.745175 3.467459 1.096423 4.173710 2.795115 5.141099 4.101550 5.111975 7.219248 3.004423 3.791549 2.592058 4.353512 3.697913 3.803359 1.757819 0.000000 8.576396 6.369447 6.419078 2.204691 2.878041 3.467595 2.745369 1.096447 4.173176 2.795125 5.140459 4.101169 5.111445 6.896072 3.698353 4.353585 3.803290 3.791826 3.004395 2.592395 1.757962 1.782628 0.000000 6.793169 4.522790 5.041727 2.728791 2.162952 2.902364 2.901258 4.245561 1.084500 3.407076 2.138974 3.873958 3.389874 5.222640 3.821178 2.318265 3.407218 2.317081 3.820607 3.405293 4.881504 4.694362 4.693840 0.000000 6.769555 4.502439 5.024477 2.758467 2.179537 3.862572 3.863396 2.444656 3.416637 1.082415 3.871052 2.117042 3.374782 5.202023 4.577814 4.581386 3.741173 4.582357 4.578350 3.742660 3.515982 2.236006 2.236609 4.332675 0.000000 4.593668 2.635405 3.486517 4.649783 3.362682 5.015734 5.015165 5.936692 2.150859 3.876539 1.086754 3.403376 2.158560 3.284724 6.058756 4.546708 5.144485 4.546405 6.058480 5.143214 6.813605 6.153845 6.153321 2.453318 4.957772 0.000000 4.594663 2.635585 3.487332 4.649476 3.362946 5.605014 5.605432 4.803106 3.876422 2.151326 3.403038 1.086779 2.158103 3.285659 6.539092 6.000835 5.354109 6.001598 6.539358 5.354765 5.895838 4.555936 4.555879 4.960737 2.422353 4.304824 0.000000 1.9559264 0.2388776 0.2358260 -9.91899 -9.91496 -9.91348 -9.91227 -9.90904 -9.90690 -9.88351 -9.88210 -9.88130 -9.22130 -7.04714 -7.03380 -7.03190 -1.06454 -0.98808 -0.82674 -0.80402 -0.74877 -0.69805 -0.68748 -0.62408 -0.62108 -0.61106 -0.57006 -0.53717 -0.50580 -0.48736 -0.45575 -0.45053 -0.43233 -0.41746 -0.41251 -0.39798 -0.39589 -0.38843 -0.37851 -0.36283 -0.35332 -0.33894 -0.33222 -0.32459 -0.32101 -0.31259 -0.30413 -0.29252 -0.29022 -0.28506 -0.27898 -0.26690 -0.24081 -0.22549 -0.07462 -0.05110 -0.04634 -0.01801 0.06757 0.08964 0.09241 0.10890 0.11931 0.12020 0.12506 0.13006 0.14290 0.14876 0.15434 0.16243 0.16635 0.17478 0.17659 0.18926 0.20093 0.20294 0.20987 0.21919 0.22898 0.23488 0.24054 0.25821 0.26381 0.27352 0.28065 0.28677 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AuxInfo=1/0/N:6,7,8,9,10,11,12,5,13,14,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.609680 0.000000 2.729745 2.360476 0.000000 8.349964 5.826955 6.504229 0.000000 6.810697 4.280562 5.086753 1.546918 0.000000 9.072323 6.488189 7.525817 1.558992 2.534125 0.000000 8.861568 6.503101 6.700316 1.559175 2.530822 2.543452 0.000000 9.082756 6.601997 7.232963 1.550328 2.573911 2.519824 2.520654 0.000000 6.199150 3.746388 4.601574 2.567702 1.423030 3.083160 3.081884 3.899065 0.000000 6.202104 3.750338 4.610348 2.603078 1.418575 3.658069 3.650470 2.914074 2.431861 0.000000 4.840098 2.463813 3.526176 3.879220 2.474492 4.400190 4.391999 5.047286 1.409372 2.824988 0.000000 4.837426 2.461933 3.531707 3.904942 2.472091 4.826803 4.814220 4.326199 2.820562 1.413990 2.457059 0.000000 4.009239 1.457096 2.847837 4.371534 2.825039 5.098420 5.082948 5.187261 2.416425 2.419648 1.405176 1.401676 0.000000 1.852800 1.379063 1.227629 6.613703 5.097696 7.455690 7.049221 7.366823 4.546099 4.553381 3.277498 3.280671 2.419170 0.000000 10.154307 7.574996 8.516387 2.198666 3.499533 1.105930 2.782718 2.735302 4.105453 4.575050 5.461146 5.828693 6.169487 8.509257 0.000000 8.868867 6.346324 7.399161 2.220871 2.800597 1.104605 2.804474 3.502340 2.800816 4.095002 4.075067 5.063615 5.027806 7.301288 1.785703 0.000000 8.972786 6.366522 7.696649 2.209881 2.793012 1.105310 3.516763 2.787081 3.411638 3.610392 4.537450 4.692169 5.052924 7.468402 1.791948 1.786421 0.000000 8.638744 6.354122 6.524141 2.220186 2.792254 2.807679 1.104722 3.502692 2.793252 4.082027 4.058901 5.044106 5.004064 6.865368 3.150069 2.616060 3.828288 0.000000 9.965074 7.587783 7.791443 2.199308 3.497390 2.779509 1.105886 2.740521 4.102381 4.571118 5.452813 5.819853 6.156615 8.152991 2.560139 3.138807 3.798517 1.786485 0.000000 8.607949 6.397970 6.251184 2.209732 2.790803 3.516466 1.105181 2.784592 3.414857 3.599206 4.529557 4.673252 5.030996 6.759861 3.798739 3.827687 4.381850 1.785927 1.792200 0.000000 10.158465 7.667680 8.251931 2.183230 3.521682 2.736039 2.739870 1.105022 4.731946 4.011948 5.980474 5.425578 6.237670 8.425629 2.485181 3.748942 3.118656 3.754071 2.494198 3.119076 0.000000 9.025348 6.526230 7.443121 2.214744 2.861118 2.781208 3.506551 1.105871 4.212503 2.869201 5.219109 4.200792 5.184672 7.418599 3.088764 3.817607 2.591470 4.388042 3.763534 3.814513 1.782789 0.000000 8.881058 6.541062 6.868256 2.213816 2.861155 3.505156 2.777975 1.105700 4.213394 2.866979 5.216907 4.195528 5.177977 7.137197 3.757097 4.387188 3.817484 3.812869 3.090283 2.584425 1.782615 1.794767 0.000000 6.955067 4.617576 5.361424 2.760900 2.185469 2.921868 2.930007 4.275311 1.095264 3.430802 2.157161 3.915695 3.403557 5.355797 3.825129 2.299568 3.462817 2.305945 3.827264 3.480000 4.912388 4.713865 4.717660 0.000000 6.952623 4.616990 5.368920 2.825999 2.182895 3.938674 3.933677 2.514912 3.431369 1.092945 3.917730 2.158280 3.402556 5.360289 4.688757 4.613686 3.811493 4.604292 4.688263 3.802683 3.597034 2.291810 2.291471 4.348646 0.000000 4.665128 2.681171 3.641305 4.755827 3.469944 5.103841 5.099699 6.034382 2.188467 3.919200 1.094301 3.442865 2.173656 3.329648 6.137484 4.573788 5.277887 4.562356 6.131306 5.277345 6.911947 6.239612 6.239509 2.499742 5.011842 0.000000 4.661430 2.679275 3.651692 4.792284 3.466591 5.743846 5.732591 4.947229 3.914876 2.191001 3.443402 1.094401 2.170424 3.336301 6.707117 6.071403 5.511004 6.053238 6.699893 5.493567 6.049223 4.689648 4.685526 5.009929 2.498897 4.337529 0.000000 1.9206139 0.2238782 0.2210058 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= 168 168 168 168 168 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 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= 6555 NPrTT= 32717 LenC2= 5863 LenP2D= 19641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.09D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.21374944692 -1033.25275466580 2.960994781125 -1036.38728140283 -3.134526737029 -1036.58247973868 -0.195198335854 -1036.58985747512 -0.007377736439 -1036.61796313364 -0.028105658521 -1036.61896289730 -0.000999763659 -1036.61908235107 -0.000119453767 -1036.61910227849 -0.000019927422 -1036.61903396690 0.000068311590 -1036.61903387319 0.000000093704 -1036.61903448893 -0.000000615733 -1036.61903463919 -0.000000150259 -1036.61903468604 -0.000000046858 -1036.61903468855 -0.000000002507 -1036.61903468889 -0.000000000335 -1036.61903468895 -0.000000000061 -1036.61903468894 0.000000000003 -1036.61903469 18 1.033331660072e+03 -4.347272598619e+03 1.322173649399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01368889e+00 4.01503988e-03 3.22155780e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024811341 -0.000104577 0.013566612 0.070586813 -0.000211664 0.009657165 0.003223200 0.000073959 -0.012029023 -0.011921773 -0.000407679 -0.002334090 -0.065993762 0.008934939 -0.011699267 -0.000669588 -0.002271783 0.003388170 0.000399859 -0.002194317 -0.003519366 0.001608833 0.000658217 0.000331201 0.023302434 -0.018418602 0.005096449 0.027066500 0.018252458 0.006084071 0.005946164 -0.015296785 0.001659778 0.010166731 0.011600397 0.002612573 -0.046385506 0.001792801 -0.007796660 -0.039352044 0.000046026 -0.003868424 -0.006134510 0.000883924 -0.002147786 0.003065017 -0.006079632 0.000129900 0.001421474 0.002879785 0.005250277 0.002948875 -0.006041931 0.000785536 -0.006398815 0.000861920 -0.000007132 0.003142708 0.002855623 -0.004352341 -0.004901219 -0.003258827 -0.000895645 0.001805454 0.003610163 0.005102251 0.003408711 0.003601462 -0.004056381 -0.005076722 -0.003709574 -0.000870480 -0.007322556 0.001936388 -0.001256650 0.005597755 -0.004106965 0.000550402 0.005654627 0.004114273 0.000618861 0.070586813 0.014766656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.63907382349 -1036.63912287846 -0.000049054972 -1036.63912154396 0.000001334498 -1036.63912335972 -0.000001815763 -1036.63912341117 -0.000000051442 -1036.63912345327 -0.000000042110 -1036.63912345433 -0.000000001051 -1036.63912345444 -0.000000000109 -1036.63912345445 -0.000000000018 -1036.63912345 9 1.032478530579e+03 -4.303941062381e+03 1.300985972007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700089. IVT= 112564 IEndB= 112564 NGot= 2818572288 MDV= 2702551800 LenX= 2702551800 LenY= 2702521083 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717221 -18.849517 -18.807378 -10.091023 -9.985844 -9.932497 -9.930012 -9.929414 -9.929009 -9.923212 -9.922535 -9.893044 -9.892651 -9.892036 -9.195898 -7.021806 -7.008647 -7.007001 -1.056361 -0.986900 -0.805699 -0.781539 -0.751835 -0.699261 -0.688536 -0.627790 -0.624342 -0.607077 -0.571050 -0.538791 -0.508697 -0.467243 -0.453902 -0.451451 -0.436125 -0.419184 -0.415655 -0.400090 -0.399208 -0.389901 -0.382000 -0.363182 -0.354598 -0.341409 -0.336028 -0.329084 -0.326398 -0.300549 -0.299279 -0.297595 -0.293548 -0.288194 -0.285750 -0.266002 -0.246317 -0.233144 -0.071251 -0.061862 -0.056334 -0.042755 0.052615 0.073168 0.078152 0.094391 0.106098 0.109138 0.112378 0.119405 0.129347 0.134620 0.141132 0.155549 0.156017 0.156577 0.166635 0.171407 0.190120 0.200687 0.202425 0.207975 0.219875 0.227000 0.227749 0.253160 0.261646 0.267172 0.268625 0.276436 0.279670 0.290795 0.304544 0.315793 0.331991 0.336414 0.350555 0.356830 0.364066 0.372221 0.382663 0.384126 0.391013 0.398880 0.408729 0.421448 0.431419 0.436793 0.441256 0.465133 0.477203 0.482941 0.492313 0.513713 0.538822 0.559343 0.588350 0.595765 0.606468 0.630658 0.634887 0.642942 0.647648 0.683452 0.700731 0.709512 0.722080 0.737989 0.778199 0.810460 0.833888 0.859368 0.866491 0.901931 0.909695 0.943046 0.951312 0.958929 0.992739 1.023943 1.033974 1.051363 1.077916 1.080515 1.118700 1.130085 1.136599 1.148021 1.157192 1.180078 1.242608 1.248963 1.291496 1.321703 1.434310 1.487070 1.587782 1.704371 5.863085 5.876412 5.889172 8.708723 22.286250 22.311377 22.503206 22.559488 22.571417 22.618668 22.621893 22.647978 22.691124 22.705123 22.769526 41.461061 41.497917 217.595493 137.016911 29.115101 29.116517 15.958952 15.956437 15.960517 15.955338 15.954089 15.954168 15.954382 15.954474 15.956188 15.956603 15.956605 21.398348 20.479083 20.497066 20.498878 2.540597 2.833713 1.629037 2.655122 1.549207 1.603199 1.806998 1.327311 1.336798 1.983919 1.483006 1.693838 1.260952 2.180420 1.823233 1.488489 1.760010 1.294765 1.528419 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0.04761 1.05163 -0.43084 -1.19170 -1.05723 0.44654 0.05090 -0.28129 1.17000 0.13878 -0.06197 0.13127 -1.06671 0.61107 -1.54325 -0.74880 1.02545 -0.80439 0.04334 -1.05909 0.23305 -0.87403 -2.21386 -0.72092 0.14560 0.40525 -0.33591 -0.08106 0.12307 -0.17623 -0.07312 -0.21880 -1.27489 0.02565 -2.04578 -1.93234 0.50317 -0.13891 0.44520 -0.05579 -0.61384 -0.36883 -0.35203 0.29840 0.23248 1.57619 0.17753 -0.01698 -0.86350 2.97042 0.29022 2.44582 -0.74524 -0.34995 -0.02475 0.03266 -0.00518 0.02616 -0.03168 0.06391 -0.07620 -0.12327 -0.06835 0.04301 -0.00368 -0.02219 0.01181 -0.07489 0.10408 -0.02245 -0.05681 0.00446 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74387 1.22397 0.97493 1.01062 1.09832 0.90901 1.78436 1.80116 1.80112 0.22882 0.22783 0.22733 0.68701 0.89826 0.90346 0.61846 0.96330 0.92246 1.13240 0.85926 0.95413 0.89602 0.99695 1.27506 1.15070 0.17188 0.46169 0.33192 1.13260 0.85905 0.98847 0.83943 1.25714 1.03611 1.06838 0.37854 0.36347 0.19914 1.17439 0.81397 0.72547 0.51466 0.84213 0.86465 0.85578 0.05650 0.01021 0.01154 1.17445 0.81389 0.75620 0.43518 0.90479 0.91081 0.74743 -0.13976 -0.30611 0.19568 1.17428 0.81427 0.72571 0.70044 0.90592 0.90517 0.88564 0.20137 0.20891 0.17273 1.17428 0.81427 0.72572 0.70077 0.91865 0.90639 0.87177 0.21666 0.21156 0.15312 1.17426 0.81424 0.72334 0.71667 0.91129 0.87439 0.91873 0.24102 0.14564 0.22521 1.17437 0.81402 0.75189 0.54835 0.91367 0.93747 0.76471 0.08525 0.14303 0.24060 1.17438 0.81400 0.75029 0.57891 0.91056 0.94195 0.76300 0.04121 0.16928 0.24957 1.17436 0.81404 0.75072 0.55923 0.92524 0.92665 0.77321 0.09329 0.12494 0.23873 1.17436 0.81404 0.75123 0.55227 0.92537 0.92612 0.77271 0.10514 0.10796 0.23796 1.17446 0.81397 0.77142 0.35813 0.70572 0.96829 0.85477 -0.08026 -0.15035 0.19562 1.17467 0.81421 0.80847 0.34769 0.82528 0.76069 0.84080 0.09890 0.17548 0.11403 0.51066 0.27722 0.51320 0.27240 0.51042 0.26491 0.51311 0.27169 0.51071 0.27770 0.51032 0.26323 0.51101 0.26793 0.51134 0.27176 0.51134 0.27025 0.51656 0.24711 0.51739 0.22649 0.51098 0.23700 0.51085 0.23740 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 O C C C C C C C C C C C H H H H H H H H H H H H H -0.024284 -0.230008 -0.122339 0.130704 0.507440 -0.694442 -0.693193 -0.744807 -0.373364 -0.393142 -0.380420 -0.367176 0.388239 0.039789 0.212121 0.214404 0.224670 0.215200 0.211591 0.226447 0.221063 0.216902 0.218407 0.236330 0.256117 0.252011 0.251741 0.00000 -1.77071999e+00 1.00529420e-02 2.91436173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5007 0.0256 0.7408 4.5613 -97.4157 -82.3354 -97.5453 0.0568 3.4470 0.0795 -4.9836 10.0967 -5.1131 0.0568 3.4470 0.0795 -145.5583 -0.1749 -1.3530 -16.8674 0.9950 5.5746 -37.2396 2.2182 0.1989 -0.1986 -5586.2482 -482.1463 -420.6620 11.6970 -13.5901 14.4147 -0.0078 -53.5441 -1.8630 -985.8345 -1036.5043 -160.5084 1.6420 -22.5504 -1.8859 0 -1036.6391235 7.651E-9 9.711E-5 -3.7051588,7.506656,-3.8014972,0.0422576,2.5627353,0.0591014 C01 [X(C11H13Cl1O2)] -1.77072 0.0100529 0.2914362 @ -0.000038354 -0.000174515 0.000011490 -0.000117203 -0.000120472 -0.000084706 -0.000041161 -0.000280391 0.000003975 -0.000154762 -0.000015915 -0.000045817 -0.000208734 0.000036834 -0.000087027 0.000031998 0.000004664 0.000033640 0.000008655 0.000013664 -0.000001588 0.000046691 -0.000010426 0.000010560 0.000143098 -0.000008614 0.000029668 0.000166133 0.000010479 0.000042906 -0.000061649 -0.000057736 0.000025602 -0.000008645 0.000057579 0.000040804 0.000137033 -0.000080959 0.000047512 0.000138776 0.000637613 -0.000002350 -0.000032637 0.000000684 -0.000002956 0.000039835 -0.000017808 -0.000008205 -0.000001137 0.000004698 0.000015553 -0.000029707 0.000001631 -0.000018508 -0.000027803 -0.000000120 -0.000007261 0.000003700 0.000004276 -0.000011886 -0.000013116 -0.000015648 0.000007125 -0.000011584 0.000004769 0.000013392 0.000059450 0.000012050 0.000008307 -0.000012959 -0.000029650 0.000013765 -0.000043598 0.000030401 -0.000020635 0.000009124 -0.000008637 -0.000008093 0.000018556 0.000001547 -0.000005266 199.56949999999995 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,13,14,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000118399 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,13,14,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10696.inp" -scrdir="/scratch/" chk=000118399-Freq.chk nprocshared=12 mem=21GB #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 000118399 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000639 0.000098 0.016183 0.005378 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.529597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.8374284642 174 400 174 56 56 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 0 199.56949999999995 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,13,14,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.609680 0.000000 2.729745 2.360476 0.000000 8.349964 5.826955 6.504229 0.000000 6.810697 4.280562 5.086753 1.546918 0.000000 9.072323 6.488189 7.525818 1.558992 2.534125 0.000000 8.861569 6.503101 6.700316 1.559175 2.530822 2.543452 0.000000 9.082756 6.601997 7.232963 1.550328 2.573911 2.519824 2.520654 0.000000 6.199151 3.746388 4.601574 2.567702 1.423030 3.083160 3.081884 3.899065 0.000000 6.202104 3.750338 4.610348 2.603078 1.418575 3.658069 3.650470 2.914073 2.431862 0.000000 4.840099 2.463813 3.526176 3.879220 2.474491 4.400190 4.392000 5.047286 1.409372 2.824987 0.000000 4.837426 2.461933 3.531708 3.904943 2.472091 4.826803 4.814220 4.326198 2.820563 1.413989 2.457059 0.000000 4.009240 1.457096 2.847837 4.371534 2.825039 5.098421 5.082949 5.187261 2.416426 2.419648 1.405177 1.401676 0.000000 1.852800 1.379062 1.227630 6.613703 5.097696 7.455690 7.049221 7.366822 4.546099 4.553381 3.277498 3.280671 2.419170 0.000000 10.154307 7.574996 8.516387 2.198666 3.499533 1.105929 2.782717 2.735302 4.105452 4.575049 5.461146 5.828693 6.169487 8.509257 0.000000 8.868868 6.346325 7.399161 2.220870 2.800597 1.104605 2.804474 3.502340 2.800816 4.095002 4.075068 5.063616 5.027806 7.301288 1.785703 0.000000 8.972787 6.366522 7.696650 2.209881 2.793013 1.105310 3.516764 2.787082 3.411638 3.610392 4.537449 4.692169 5.052924 7.468402 1.791949 1.786422 0.000000 8.638745 6.354122 6.524140 2.220185 2.792253 2.807679 1.104722 3.502692 2.793251 4.082027 4.058901 5.044106 5.004064 6.865367 3.150068 2.616060 3.828288 0.000000 9.965074 7.587782 7.791443 2.199308 3.497390 2.779508 1.105886 2.740521 4.102380 4.571117 5.452812 5.819852 6.156615 8.152991 2.560138 3.138807 3.798517 1.786485 0.000000 8.607949 6.397969 6.251184 2.209732 2.790803 3.516466 1.105181 2.784592 3.414856 3.599206 4.529557 4.673252 5.030996 6.759861 3.798739 3.827686 4.381851 1.785927 1.792200 0.000000 10.158466 7.667680 8.251932 2.183230 3.521682 2.736038 2.739870 1.105022 4.731946 4.011948 5.980474 5.425578 6.237670 8.425629 2.485181 3.748942 3.118657 3.754071 2.494198 3.119077 0.000000 9.025348 6.526231 7.443122 2.214745 2.861118 2.781208 3.506551 1.105871 4.212503 2.869201 5.219108 4.200792 5.184672 7.418599 3.088764 3.817608 2.591470 4.388042 3.763534 3.814513 1.782789 0.000000 8.881058 6.541062 6.868256 2.213817 2.861155 3.505156 2.777975 1.105700 4.213394 2.866979 5.216907 4.195528 5.177977 7.137197 3.757096 4.387188 3.817485 3.812869 3.090283 2.584426 1.782616 1.794766 0.000000 6.955067 4.617575 5.361424 2.760900 2.185469 2.921869 2.930008 4.275311 1.095263 3.430802 2.157161 3.915695 3.403557 5.355796 3.825129 2.299568 3.462817 2.305945 3.827264 3.480000 4.912389 4.713865 4.717660 0.000000 6.952623 4.616990 5.368920 2.826000 2.182895 3.938675 3.933677 2.514912 3.431370 1.092945 3.917729 2.158280 3.402556 5.360289 4.688757 4.613687 3.811494 4.604292 4.688263 3.802683 3.597035 2.291811 2.291471 4.348646 0.000000 4.665129 2.681171 3.641306 4.755827 3.469944 5.103841 5.099699 6.034382 2.188467 3.919200 1.094302 3.442866 2.173657 3.329648 6.137483 4.573788 5.277887 4.562356 6.131306 5.277344 6.911947 6.239612 6.239509 2.499741 5.011842 0.000000 4.661430 2.679275 3.651692 4.792285 3.466591 5.743846 5.732592 4.947229 3.914876 2.191001 3.443401 1.094401 2.170423 3.336300 6.707117 6.071403 5.511004 6.053237 6.699893 5.493567 6.049223 4.689649 4.685526 5.009929 2.498896 4.337529 0.000000 C11H13ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:6,7,8,9,10,11,12,5,13,14,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27ClOO1CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s2s11s12;s1s2s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9206139 0.2238781 0.2210058 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= 6555 NPrTT= 32717 LenC2= 5863 LenP2D= 19641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.09D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.27452467488 -1035.91602602705 0.358498647824 -1036.46309258230 -0.547066555253 -1036.42675386287 0.036338719435 -1036.59738703803 -0.170633175157 -1036.63572390703 -0.038336869007 -1036.63853448323 -0.002810576196 -1036.63911874028 -0.000584257048 -1036.63917174502 -0.000053004742 -1036.63911799296 0.000053752058 -1036.63910773675 0.000010256214 -1036.63911905215 -0.000011315398 -1036.63911936940 -0.000000317258 -1036.63911943935 -0.000000069943 -1036.63911944574 -0.000000006392 -1036.63911944594 -0.000000000202 -1036.63911944600 -0.000000000060 -1036.63911944601 -0.000000000009 -1036.63911945 18 1.032478552130e+03 -4.303941116910e+03 1.300986016869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118700377. IVT= 112852 IEndB= 112852 NGot= 2818572288 MDV= 2702551512 LenX= 2702551512 LenY= 2702520795 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= 15225 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 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= 7.87D-15 1.19D-09 XBig12= 2.83D+02 8.14D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 8.52D+01 2.40D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 4.69D-01 1.20D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 5.63D-04 5.60D-03. 47 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 2.46D-07 6.46D-05. 9 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.49D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 6.08D-15 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.812 -0.658 113.711 8.829 0.093 91.919 309.507 -2.189 222.389 29.872 0.170 169.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033S 2017-08-28T16:12:05.000+02:00 -100.71722 -18.84952 -18.80738 -10.09102 -9.98585 -9.93250 -9.93001 -9.92941 -9.92901 -9.92321 -9.92253 -9.89304 -9.89265 -9.89204 -9.19590 -7.02181 -7.00865 -7.00700 -1.05636 -0.98690 -0.80570 -0.78154 -0.75183 -0.69926 -0.68853 -0.62779 -0.62434 -0.60708 -0.57105 -0.53879 -0.50870 -0.46724 -0.45390 -0.45145 -0.43613 -0.41918 -0.41565 -0.40009 -0.39921 -0.38990 -0.38200 -0.36318 -0.35460 -0.34141 -0.33603 -0.32908 -0.32640 -0.30055 -0.29928 -0.29760 -0.29355 -0.28819 -0.28575 -0.26600 -0.24631 -0.23314 -0.07125 -0.06186 -0.05633 -0.04276 0.05262 0.07317 0.07815 0.09439 0.10610 0.10914 0.11238 0.11940 0.12934 0.13462 0.14113 0.15555 0.15602 0.15658 0.16664 0.17141 0.19012 0.20068 0.20242 0.20797 0.21986 0.22700 0.22775 0.25315 0.26165 0.26718 0.26862 0.27643 0.27967 0.29080 0.30456 0.31579 0.33199 0.33642 0.35057 0.35683 0.36407 0.37222 0.38266 0.38413 0.39101 0.39888 0.40872 0.42145 0.43141 0.43678 0.44125 0.46512 0.47720 0.48295 0.49231 0.51371 0.53883 0.55935 0.58835 0.59576 0.60647 0.63066 0.63489 0.64294 0.64765 0.68347 0.70076 0.70951 0.72209 0.73800 0.77820 0.81046 0.83388 0.85938 0.86649 0.90194 0.90970 0.94305 0.95132 0.95893 0.99273 1.02395 1.03397 1.05137 1.07791 1.08052 1.11871 1.13009 1.13660 1.14802 1.15719 1.18008 1.24261 1.24896 1.29150 1.32171 1.43431 1.48707 1.58778 1.70436 5.86308 5.87643 5.88916 8.70872 22.28625 22.31138 22.50321 22.55949 22.57142 22.61867 22.62189 22.64798 22.69113 22.70512 22.76953 41.46106 41.49792 217.59549 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 O C C C C C C C C C C C H H H H H H H H H H H H H -0.024298 -0.229968 -0.122301 0.130769 0.507462 -0.694445 -0.693209 -0.744828 -0.373407 -0.393106 -0.380334 -0.367177 0.388121 0.039750 0.212112 0.214400 0.224663 0.215199 0.211591 0.226442 0.221067 0.216900 0.218411 0.236347 0.256096 0.252002 0.251743 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 Cl O O C C C C C C C C C C C -0.024298 -0.229968 -0.122301 0.130769 0.507462 -0.043270 -0.039977 -0.088451 -0.137060 -0.137010 -0.128332 -0.115435 0.388121 0.039750 0.00000 1.76261441e+00 8.99983969e-03 -3.36967534e-01 1.97812140e+02 -6.58195419e-01 1.13711411e+02 8.82949154e+00 9.34655770e-02 9.19189876e+01 -33.4053 -12.6328 -2.5861 -0.0005 0.0004 0.0016 7.4843 43.7378 50.1448 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 -33.3989 43.1076 50.1402 53.3304 124.6930 199.4014 205.0726 212.5094 255.5362 258.4918 305.0873 312.2996 347.8828 358.6751 384.5576 411.3096 414.7439 433.4532 461.8201 510.6018 546.2700 604.0861 631.8883 643.1085 715.7098 766.3524 779.0730 829.6849 836.6621 853.4097 919.9948 932.6307 943.7258 957.4397 970.1397 1003.2551 1018.7217 1023.0427 1026.0741 1108.1697 1114.8092 1139.3825 1193.6679 1204.1706 1215.2144 1271.5781 1301.7838 1370.2434 1377.1401 1380.1428 1401.0371 1407.7960 1461.7468 1465.6540 1467.1509 1479.6650 1489.1049 1491.4069 1499.3882 1598.4880 1605.8118 1708.7240 2974.5112 2975.9259 2980.8243 3070.5849 3071.8538 3072.0252 3079.5071 3080.5635 3083.2639 3139.5361 3155.9736 3166.9589 3177.8126 7.2584 4.1788 9.0781 4.2774 4.8630 4.2824 1.3114 3.1937 2.7831 1.1178 2.7864 1.0596 3.1260 2.8708 4.3828 3.0119 6.5174 5.3146 3.0515 3.4303 2.6788 12.1275 7.3745 5.0790 3.8406 4.8747 5.9151 1.2488 2.7344 1.8822 1.7500 1.6351 1.2259 1.3489 1.3692 3.2956 3.0680 2.0974 1.3840 2.2996 1.3893 2.8259 1.2402 2.9467 2.6721 3.1509 1.2725 5.8928 1.2206 1.2666 2.9978 1.2076 1.0506 1.0479 1.0956 1.1465 1.0635 1.6417 1.1492 7.5477 6.3471 13.0700 1.0353 1.0346 1.0359 1.1005 1.1000 1.1000 1.0994 1.0989 1.0990 1.0881 1.0888 1.0962 1.0958 0.0048 0.0046 0.0134 0.0072 0.0445 0.1003 0.0325 0.0850 0.1071 0.0440 0.1528 0.0609 0.2229 0.2176 0.3819 0.3002 0.6605 0.5883 0.3835 0.5269 0.4710 2.6075 1.7348 1.2376 1.1591 1.6868 2.1153 0.5065 1.1278 0.8077 0.8727 0.8380 0.6433 0.7285 0.7592 1.9544 1.8760 1.2933 0.8585 1.6638 1.0173 2.1614 1.0412 2.5175 2.3249 3.0017 1.2705 6.5188 1.3639 1.4215 3.4670 1.4102 1.3226 1.3263 1.3895 1.4789 1.3894 2.1515 1.5223 11.3627 9.6431 22.4838 5.3969 5.3985 5.4228 6.1136 6.1158 6.1163 6.1428 6.1444 6.1557 6.3193 6.3892 6.4780 6.5200 0.3290 0.1400 0.0811 0.1239 1.0529 0.6497 1.0729 0.9487 1.0119 0.4405 0.9572 0.0301 1.0290 4.6563 1.3517 0.0193 1.2098 15.4071 0.6290 14.0203 34.2837 8.4908 0.4056 17.0481 47.2455 47.0352 7.0742 0.0332 4.1999 66.7175 3.8060 2.2640 0.5302 1.8005 0.0407 195.9205 438.5022 160.9298 0.1353 4.0597 10.9092 112.2188 7.8343 6.0246 1.9875 35.2805 0.4941 0.0663 19.3065 18.7083 10.2057 10.3345 0.0940 0.6237 5.1070 25.5967 11.2876 37.9325 58.6558 2.9217 6.1774 307.6154 30.0206 31.4893 24.3557 8.5072 10.6865 4.8837 51.7549 93.3834 50.6065 13.7651 4.5706 6.7267 3.9038 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.00 0.00 -0.22 0.00 0.00 0.47 0.01 0.00 0.02 0.00 0.00 -0.03 0.00 0.04 0.12 -0.05 0.02 -0.06 -0.05 -0.06 0.04 0.09 0.06 -0.06 -0.14 -0.06 -0.06 0.13 0.06 -0.11 -0.14 -0.06 -0.11 0.14 0.00 -0.13 0.00 0.00 0.13 0.00 0.04 0.16 -0.04 0.09 0.11 -0.12 0.02 0.17 -0.01 0.06 -0.07 -0.12 0.02 -0.02 -0.04 -0.01 -0.14 -0.02 -0.05 0.07 0.08 -0.09 0.09 0.14 -0.07 -0.04 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