Gaussian 09 GINC-KIMIK2131 CBGUSER 000024999 EM64L-G09RevD.01 28-Apr-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 163.5374 0 1 AuxInfo=1/0/N:11,10,4,5,6,7,8,9,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2s3s7;s2;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20232.inp" -scrdir="/scratch/" chk=000024999.chk nprocshared=8 mem=31GB #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 000024999 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 35 16 16 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 15.9949146 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 0 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 8 9 10 9 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 11 22 23 24 25 26 1.7805 1.3663 1.4312 1.2233 1.53 1.5315 1.0971 1.0972 1.5286 1.0971 1.097 1.5237 1.0974 1.0973 1.5118 1.0958 1.0958 1.094 1.094 1.5139 1.0956 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20 2 2 3 2 2 2 11 11 22 10 10 10 24 24 25 2 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 3 7 7 11 22 23 22 23 23 24 25 26 25 26 26 115.4908 113.3792 109.1836 109.3074 109.1468 108.8432 106.7682 111.226 109.7046 109.5325 109.5961 109.9504 106.726 113.1362 108.8472 108.9051 109.5434 109.44 106.7673 111.9939 109.7371 109.6799 108.0691 108.2339 109.0634 110.2876 107.728 107.7979 111.107 111.1236 108.671 125.9052 108.8605 125.2343 109.0049 109.4662 109.4676 109.7452 109.7399 109.4028 110.9606 110.6101 110.6059 108.8412 108.8427 106.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 2 2 2 22 22 22 23 23 23 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 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 9 9 11 11 11 11 11 11 11 11 11 3 7 11 22 23 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 0.0022 179.9255 179.9973 -59.9554 59.9555 -177.0867 -55.6689 61.1658 60.9927 -177.5894 -60.7548 -55.4661 65.9517 -177.2137 -178.8947 59.0837 -56.9636 -56.9537 -178.9752 64.9774 59.2253 -62.7963 -178.8436 -178.4978 -58.4779 61.3137 60.021 -179.9591 -60.1676 -56.9938 63.0261 -177.1823 -179.3116 -59.9264 61.2053 -57.6806 61.7046 -177.1637 59.0575 178.4426 -60.4256 -178.9481 0.9758 60.0625 -120.0136 -57.9199 122.004 179.9989 -59.1009 59.0996 60.124 -178.9758 -60.7754 -60.1275 60.7727 178.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4366 LenP2D= 14383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.48D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00189 0.00325 0.00360 0.00397 0.00449 0.00589 0.02150 0.03571 0.03578 0.03687 0.03691 0.04385 0.04591 0.04847 0.04867 0.04904 0.05181 0.05496 0.05591 0.05643 0.05743 0.05818 0.08135 0.08233 0.08262 0.09399 0.11058 0.12049 0.12112 0.12144 0.13208 0.13565 0.15194 0.15962 0.15992 0.16030 0.16322 0.19177 0.21421 0.21880 0.21982 0.22038 0.22218 0.23069 0.24593 0.25475 0.28419 0.29301 0.29430 0.29965 0.30332 0.31021 0.32147 0.33954 0.33976 0.33984 0.33993 0.34009 0.34019 0.34080 0.34124 0.34127 0.34160 0.34256 0.34354 0.34377 0.34704 0.35228 0.39998 0.49755 0.88948 RFO step: Lambda=-2.03418127D-08. 1 2 3 0.00247243 0.00000318 0.00000000 0.00000217 0.00000024 0.00000024 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 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 3.58336 2.64281 2.82892 2.36689 2.91949 2.92889 2.09769 2.09780 2.91142 2.09049 2.09145 2.88795 2.09098 2.09105 2.87490 2.09198 2.09467 2.08098 2.08095 2.88200 2.08842 2.08826 2.08872 2.08511 2.08521 2.02605 1.95515 1.91240 1.91075 1.91217 1.91207 1.85880 1.95534 1.91914 1.91677 1.90874 1.91073 1.85016 1.94301 1.91529 1.91572 1.91097 1.91083 1.86643 1.97021 1.94246 1.93221 1.88910 1.88100 1.84328 1.93305 1.83295 1.83300 1.96549 1.96556 1.92465 2.14686 1.92681 2.20950 1.86335 1.89036 1.88975 1.96565 1.96602 1.88603 1.91655 1.93623 1.93636 1.89115 1.89096 1.89136 -0.00769 3.12807 -3.14153 -1.02056 1.02059 3.14110 -1.01566 1.01380 1.01514 3.14157 -1.11216 -1.01740 1.10903 3.13849 3.14085 1.02248 -1.02385 -1.01624 -3.13461 1.10224 1.01693 -1.10145 3.13541 3.11109 -1.04374 1.00071 0.97872 3.10708 -1.13166 -1.04134 1.08702 3.13147 3.14145 -1.09509 1.09469 -1.02085 1.02580 -3.06761 1.02012 3.06676 -1.02665 3.04740 -0.10028 0.88928 -2.25840 -1.09651 2.03899 -3.14149 -1.05148 1.05183 1.06914 -3.12404 -1.02073 -1.06947 1.02054 3.12384 -0.00002 -0.00006 -0.00002 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00020 -0.00003 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00015 0.00004 -0.00006 0.00001 0.00002 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00007 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00010 -0.00018 0.00021 -0.00016 0.00017 0.00007 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00007 -0.00004 0.00004 0.00009 -0.00010 0.00010 -0.00009 -0.00004 -0.00006 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00020 0.00033 0.00162 0.00181 0.00175 -0.00062 -0.00057 -0.00055 -0.00056 -0.00051 -0.00050 -0.00058 -0.00053 -0.00051 -0.00050 -0.00054 -0.00052 -0.00055 -0.00059 -0.00057 -0.00051 -0.00055 -0.00054 0.00021 -0.00020 -0.00009 0.00020 -0.00021 -0.00011 0.00021 -0.00021 -0.00010 -0.00034 -0.00031 -0.00037 -0.00030 -0.00028 -0.00034 -0.00030 -0.00028 -0.00034 0.00330 0.00345 0.00371 0.00386 0.00363 0.00377 0.00027 0.00024 0.00029 0.00008 0.00004 0.00010 0.00012 0.00009 0.00014 -0.00008 -0.00002 -0.00003 0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00002 0.00006 0.00005 -0.00011 0.00005 -0.00008 0.00005 -0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00005 0.00007 0.00030 0.00028 0.00019 -0.00038 -0.00037 -0.00037 -0.00039 -0.00038 -0.00038 -0.00038 -0.00036 -0.00036 -0.00015 -0.00014 -0.00018 -0.00013 -0.00012 -0.00016 -0.00016 -0.00015 -0.00019 -0.00029 -0.00034 -0.00032 -0.00034 -0.00039 -0.00037 -0.00029 -0.00034 -0.00032 -0.00014 -0.00012 -0.00014 -0.00012 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 -0.00032 -0.00029 -0.00029 -0.00027 -0.00026 -0.00024 -0.00002 -0.00005 -0.00003 0.00006 0.00002 0.00004 0.00010 0.00007 0.00009 -0.00009 -0.00022 -0.00006 0.00012 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00005 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00008 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00007 0.00002 0.00002 0.00000 -0.00011 0.00000 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00010 -0.00017 0.00026 -0.00020 0.00017 0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00012 -0.00014 0.00010 0.00000 -0.00005 0.00009 -0.00005 -0.00010 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00004 0.00025 0.00040 0.00192 0.00209 0.00195 -0.00100 -0.00094 -0.00092 -0.00095 -0.00089 -0.00087 -0.00095 -0.00090 -0.00088 -0.00065 -0.00068 -0.00071 -0.00068 -0.00071 -0.00074 -0.00067 -0.00070 -0.00073 -0.00007 -0.00054 -0.00041 -0.00014 -0.00060 -0.00048 -0.00008 -0.00054 -0.00042 -0.00047 -0.00043 -0.00051 -0.00042 -0.00038 -0.00046 -0.00042 -0.00038 -0.00046 0.00299 0.00315 0.00342 0.00359 0.00337 0.00354 0.00026 0.00018 0.00026 0.00013 0.00006 0.00014 0.00023 0.00015 0.00023 3.58327 2.64259 2.82885 2.36701 2.91951 2.92889 2.09769 2.09781 2.91144 2.09050 2.09145 2.88796 2.09099 2.09105 2.87493 2.09202 2.09462 2.08099 2.08097 2.88200 2.08842 2.08830 2.08874 2.08510 2.08521 2.02613 1.95513 1.91240 1.91076 1.91214 1.91211 1.85880 1.95540 1.91915 1.91679 1.90874 1.91062 1.85016 1.94298 1.91534 1.91571 1.91098 1.91081 1.86643 1.97011 1.94229 1.93247 1.88890 1.88117 1.84334 1.93310 1.83296 1.83303 1.96548 1.96552 1.92463 2.14689 1.92692 2.20935 1.86345 1.89037 1.88970 1.96575 1.96597 1.88593 1.91651 1.93621 1.93642 1.89112 1.89095 1.89140 -0.00745 3.12847 -3.13961 -1.01847 1.02253 3.14010 -1.01660 1.01288 1.01419 3.14067 -1.11303 -1.01835 1.10813 3.13761 3.14020 1.02181 -1.02455 -1.01692 -3.13532 1.10151 1.01625 -1.10215 3.13468 3.11102 -1.04427 1.00030 0.97858 3.10647 -1.13214 -1.04142 1.08647 3.13105 3.14098 -1.09552 1.09418 -1.02127 1.02542 -3.06807 1.01970 3.06638 -1.02710 3.05039 -0.09713 0.89271 -2.25481 -1.09314 2.04253 -3.14124 -1.05130 1.05209 1.06927 -3.12397 -1.02059 -1.06925 1.02069 3.12407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.009255 0.002473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.456391e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 8 9 10 9 5 6 12 13 7 14 15 8 16 17 9 18 19 20 21 11 22 23 24 25 26 1.8962 1.3985 1.497 1.2525 1.5449 1.5499 1.11 1.1101 1.5407 1.1062 1.1067 1.5282 1.1065 1.1065 1.5213 1.107 1.1085 1.1012 1.1012 1.5251 1.1051 1.1051 1.1053 1.1034 1.1034 -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 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 9 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20 2 2 3 2 2 2 11 11 22 10 10 10 24 24 25 2 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 3 7 7 11 22 23 22 23 23 24 25 26 25 26 26 116.0841 112.0218 109.5725 109.4779 109.5594 109.5537 106.5013 112.0325 109.9584 109.8226 109.3625 109.4767 106.0066 111.3263 109.738 109.7629 109.4907 109.4824 106.9383 112.8848 111.2947 110.7076 108.2377 107.7733 105.6123 110.7559 105.0201 105.0231 112.6142 112.6186 110.2743 123.0063 110.3979 126.5949 106.7621 108.3099 108.2749 112.6236 112.6445 108.0615 109.8102 110.9376 110.9454 108.3548 108.3442 108.3667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 2 2 2 22 22 22 23 23 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 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 9 9 11 11 11 11 11 11 11 11 3 7 11 22 23 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 24 25 26 24 25 26 24 25 -0.4408 179.2252 -179.9965 -58.4736 58.4753 179.9719 -58.1929 58.0865 58.1633 179.9985 -63.7221 -58.2925 63.5427 179.8221 179.9577 58.584 -58.6622 -58.2261 -179.5999 63.154 58.2656 -63.1082 179.6457 178.2524 -59.8017 57.3366 56.0766 178.0224 -64.8392 -59.6643 62.2815 179.4199 179.9919 -62.7439 62.7211 -58.4902 58.774 -175.761 58.4484 175.7125 -58.8224 174.6031 -5.7458 50.9522 -129.3966 -62.8254 116.8257 -179.9942 -60.2455 60.2652 61.2571 -178.9942 -58.4834 -61.2764 58.4724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 AuxInfo=1/0/N:11,10,4,5,6,7,8,9,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2s3s7;s2;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.924697 0.000000 7.899831 2.307331 0.000000 4.122995 4.866732 4.337823 0.000000 5.270021 3.704872 2.821319 1.529988 0.000000 2.715341 6.214657 5.262788 1.531523 2.558527 0.000000 6.601722 2.342635 2.432312 2.524113 1.528648 3.905148 0.000000 1.780498 7.415965 6.707048 2.549695 3.919578 1.523679 5.073390 0.000000 7.790368 1.366315 1.223328 3.874552 2.520595 5.078452 1.511828 6.393911 0.000000 10.152675 1.431164 2.716380 6.176793 4.883828 7.438815 3.676638 8.719550 2.366040 0.000000 11.319070 2.398151 4.205843 7.241812 6.099883 8.611376 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0.36745 0.02215 -0.05575 -0.09450 0.02681 0.06730 -0.03042 -0.28480 0.00545 0.02837 0.01038 0.07490 0.00041 0.00016 0.00282 -0.00972 -0.01574 -0.08405 0.04152 0.00743 -0.09251 -0.10224 0.01186 -0.00763 -0.00254 -0.00031 -0.00205 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 H 1S 2S 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 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 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 H 1S|2S|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 0.74381 1.22407 0.97364 1.01199 1.08018 0.92055 1.78942 1.79642 1.80303 0.22837 0.22794 0.22754 0.75421 0.84193 0.92466 0.67995 0.82800 0.96533 1.13232 0.85931 0.94953 0.87650 0.99562 1.19701 1.26251 0.11532 0.37942 0.46088 1.13248 0.85920 0.97542 0.84157 1.31674 1.07100 1.01165 0.43808 0.19752 0.36909 1.17425 0.81422 0.72430 0.60687 0.86415 0.88887 0.92381 0.04363 0.14076 0.18051 1.17424 0.81425 0.72453 0.60520 0.85038 0.89054 0.93838 0.04335 0.10516 0.23289 1.17426 0.81423 0.72580 0.58733 0.85051 0.88842 0.93884 0.01658 0.13415 0.19717 1.17420 0.81414 0.72664 0.63409 0.86415 0.90393 0.93833 0.08422 0.15963 0.22584 1.17432 0.81413 0.72916 0.77414 0.78600 0.88388 0.97777 0.06261 0.13902 0.30771 1.17457 0.81394 0.80524 0.21966 0.87140 0.87207 0.72395 0.04609 0.07652 0.17596 1.17432 0.81426 0.74893 0.57286 0.73831 0.90047 0.98511 0.01369 0.09238 0.19458 1.17418 0.81434 0.72679 0.67209 0.89721 0.90209 0.93830 0.15970 0.16876 0.22917 0.51874 0.28800 0.51884 0.28928 0.51613 0.26555 0.51585 0.26221 0.51546 0.26142 0.51558 0.26137 0.51210 0.24388 0.51211 0.24357 0.51520 0.22451 0.51516 0.22410 0.51812 0.25825 0.51811 0.25833 0.51184 0.27227 0.51267 0.25902 0.51268 0.25901 -2.9803 2.5958 0.0832 3.9531 -83.3451 -79.5743 -71.9102 3.3288 0.7177 0.1062 -5.0686 -1.2978 6.3664 3.3288 0.7177 0.1062 -338.2970 7.5727 1.6206 -26.1726 17.1879 3.2661 -41.9025 0.2469 0.1516 -0.1395 -7191.6008 -330.9691 -116.0401 154.3875 22.7262 29.3698 -1.2265 7.5169 -0.1612 -1150.5929 -1104.2479 -64.0483 1.6918 1.7733 18.1491 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 0 163.5374 AuxInfo=1/0/N:11,10,4,5,6,7,8,9,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2s3s7;s2;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.121515 0.000000 8.076429 2.330869 0.000000 4.241205 4.956445 4.429404 0.000000 5.388386 3.773414 2.899324 1.544927 0.000000 2.825801 6.299790 5.335600 1.549901 2.566059 0.000000 6.747281 2.398621 2.480951 2.558555 1.540657 3.939517 0.000000 1.896230 7.497975 6.779516 2.541758 3.919782 1.528239 5.100314 0.000000 7.939186 1.398512 1.252504 3.921977 2.551670 5.117482 1.521331 6.428709 0.000000 10.394439 1.496998 2.754770 6.323162 5.006175 7.571323 3.790452 8.854021 2.457210 0.000000 11.543794 2.425645 4.244220 7.359068 6.195606 8.723875 4.807407 9.897486 3.726929 1.525087 0.000000 4.543847 5.066100 4.891592 1.110049 2.183580 2.187777 2.789517 2.773014 4.218851 6.486594 7.384769 0.000000 4.544060 5.094438 4.825698 1.110109 2.182402 2.187747 2.789088 2.773263 4.199896 6.496306 7.430382 1.778925 0.000000 5.481924 4.086117 2.769307 2.185704 1.106240 2.799854 2.174285 4.218025 2.768782 5.148522 6.444470 3.100714 2.542292 0.000000 5.479089 4.052989 2.882286 2.184341 1.106749 2.797099 2.176136 4.215817 2.798632 5.138218 6.394433 2.543122 3.099128 1.767448 0.000000 2.983414 6.501367 5.277405 2.187440 2.800943 1.106501 4.234713 2.165242 5.238938 7.676999 8.912513 3.102506 2.541860 2.579133 3.126888 0.000000 2.982911 6.479414 5.337637 2.187786 2.801964 1.106534 4.235263 2.165160 5.254260 7.668921 8.874764 2.542610 3.102764 3.130726 2.577015 1.778254 0.000000 6.980680 2.575717 3.208467 2.826751 2.199527 4.267245 1.107026 5.260678 2.143385 4.014189 4.803373 2.601922 3.153143 3.104579 2.548610 4.803212 4.461284 0.000000 6.955645 2.660373 3.142705 2.798950 2.193171 4.245494 1.108450 5.230539 2.138366 4.064789 4.901788 3.116333 2.570363 2.555631 3.102389 4.448264 4.784769 1.764837 0.000000 2.427068 7.671091 7.107748 2.846140 4.277099 2.200548 5.299238 1.101207 6.675837 9.056397 10.034398 3.179285 2.625793 4.466928 4.809468 2.531488 3.101981 5.526951 5.196120 0.000000 2.427103 7.651717 7.153050 2.846015 4.277486 2.200590 5.299228 1.101193 6.687679 9.049009 9.999832 2.625418 3.179499 4.811692 4.465641 3.102074 2.531736 5.227074 5.491027 1.807119 0.000000 10.508975 2.121752 2.699442 6.548483 5.179370 7.713264 4.105979 9.038802 2.710625 1.105146 2.200894 6.884947 6.641329 5.084622 5.398569 7.660743 7.872879 4.584652 4.251177 9.180015 9.360246 0.000000 10.460561 2.121236 2.693648 6.534727 5.139496 7.670313 4.113749 9.015500 2.710051 1.105059 2.201085 6.658718 6.882034 5.320522 5.031862 7.804615 7.608559 4.264790 4.638823 9.344098 9.177929 1.788790 0.000000 12.497719 3.398916 4.888091 8.355046 7.118299 9.672332 5.797319 10.896375 4.589546 2.165680 1.105305 8.416533 8.450969 7.290412 7.252892 9.810561 9.781107 5.841734 5.922697 11.052083 11.025039 2.550779 2.551162 0.000000 11.564804 2.679212 4.665023 7.379030 6.316344 8.776356 4.899006 9.882483 4.005140 2.178541 1.103391 7.239847 7.517116 6.741486 6.435314 9.097092 8.869716 4.643642 5.085924 10.071981 9.863193 3.114726 2.549759 1.790884 0.000000 11.608357 2.679517 4.668271 7.390962 6.348620 8.813676 4.892263 9.903478 4.005382 2.178680 1.103446 7.448267 7.297032 6.556624 6.725843 8.973667 9.097313 4.938923 4.734644 9.919600 10.032852 2.549707 3.114944 1.790809 1.789511 0.000000 4.9328940 0.1876094 0.1822529 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4339 LenP2D= 14227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.48D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.382418864544 -923.381171292985 0.001247571559 -923.575016781243 -0.193845488259 -923.378629594756 0.196387186488 -923.649829814058 -0.271200219303 -923.673641847576 -0.023812033518 -923.674115258217 -0.000473410641 -923.674154881222 -0.000039623004 -923.674160162722 -0.000005281501 -923.674338052487 -0.000177889765 -923.674338124991 -0.000000072504 -923.674338112925 0.000000012067 -923.674338173624 -0.000000060699 -923.674338188995 -0.000000015371 -923.674338189208 -0.000000000213 -923.674338189219 -0.000000000011 -923.674338189227 -0.000000000007 -923.674338189 17 9.208158051107e+02 -3.497939208756e+03 9.921338367493e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17254061e+00 1.02126855e+00 3.27220146e-02 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 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035742665 -0.020555481 -0.002263209 0.002364164 0.018825809 -0.000217546 -0.008336499 -0.042062068 0.000599441 0.002459437 0.002050701 -0.000339323 0.003122035 0.000800319 -0.000007571 -0.004038404 -0.001852595 0.000433512 0.004920681 -0.008554896 0.000303337 -0.029237304 0.016099648 0.001607178 0.026923504 0.032840886 -0.000519125 -0.030176965 -0.009454329 -0.000075757 0.003018596 0.008379855 -0.000088261 -0.000555699 0.005639703 0.006596084 -0.000858654 0.006397943 -0.005858253 -0.000236375 -0.004525655 -0.004261617 -0.000803171 -0.004628713 0.003843464 0.001735731 -0.003909564 -0.005230243 0.001774366 -0.004815886 0.004555075 -0.001330604 0.007692677 0.002854744 -0.001485358 0.007587688 -0.002577941 0.000051947 0.003722481 -0.004215178 0.000223121 0.002895647 0.004789680 0.001167852 -0.007460409 -0.003250070 0.001073075 -0.007345555 0.003441289 -0.005420253 -0.003533291 -0.000009933 -0.001107094 0.002962536 0.005794761 -0.000990795 0.002802547 -0.005904539 0.042062068 0.010636319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.685323940506 -923.685550200235 -0.000226259729 -923.685551365561 -0.000001165326 -923.685677502130 -0.000126136569 -923.685677031368 0.000000470762 -923.685677662203 -0.000000630835 -923.685677662289 -0.000000000086 -923.685677685268 -0.000000022978 -923.685677685551 -0.000000000283 -923.685677685562 -0.000000000011 -923.685677685569 -0.000000000007 -923.685677686 11 9.200647714650e+02 -3.472766187185e+03 9.801051946111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.678489 -18.804389 -18.761312 -10.028740 -9.958113 -9.953571 -9.918025 -9.908145 -9.908012 -9.903281 -9.898447 -9.157202 -6.982839 -6.969397 -6.969235 -1.006052 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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 H 1S 2S 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 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 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 H 1S|2S|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 0.74382 1.22405 0.97396 1.01223 1.08023 0.92875 1.78833 1.79628 1.80290 0.22896 0.22838 0.22791 0.73390 0.83499 0.91879 0.71167 0.85913 0.98624 1.13243 0.85925 0.95275 0.89865 0.97290 1.18226 1.25483 0.14953 0.39348 0.47060 1.13254 0.85916 0.97681 0.85684 1.31318 1.05147 1.01137 0.44861 0.21105 0.37812 1.17430 0.81425 0.72305 0.62554 0.85280 0.88141 0.91864 0.04884 0.13871 0.18016 1.17428 0.81427 0.72381 0.61813 0.84056 0.88533 0.93533 0.04390 0.10751 0.22599 1.17429 0.81425 0.72598 0.59921 0.84035 0.88464 0.93782 0.01127 0.12799 0.20123 1.17424 0.81416 0.72496 0.65102 0.85563 0.89776 0.93364 0.08024 0.15834 0.22309 1.17448 0.81409 0.73257 0.78490 0.74736 0.85672 0.97137 0.08021 0.15308 0.28582 1.17468 0.81394 0.80675 0.25300 0.85564 0.85615 0.71098 0.04234 0.06485 0.18213 1.17444 0.81423 0.75054 0.59963 0.70961 0.88733 0.97707 0.02537 0.09346 0.19479 1.17422 0.81437 0.72613 0.68194 0.89029 0.89501 0.93507 0.16002 0.16489 0.23036 0.51320 0.29433 0.51309 0.29518 0.51147 0.26609 0.51204 0.27137 0.51104 0.26554 0.51106 0.26609 0.50706 0.24767 0.50641 0.25014 0.51166 0.22939 0.51167 0.22943 0.51314 0.25922 0.51312 0.25873 0.50722 0.28066 0.50877 0.26163 0.50876 0.26172 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 Cl O O C C C C C C C C H H H H H H H H H H H H H H H -0.080511 -0.266681 -0.239137 -0.357696 -0.369114 -0.317026 -0.513090 -0.600605 0.239536 -0.226469 -0.672285 0.192471 0.191731 0.222440 0.216588 0.223415 0.222855 0.245271 0.243441 0.258955 0.258897 0.227639 0.228144 0.212118 0.229593 0.229520 0.00000 -1.29105794e+00 1.08466969e+00 2.49543011e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2815 2.7570 0.0634 4.2864 -85.9511 -79.2765 -72.2667 4.1543 -0.6455 -0.6508 -6.7864 -0.1117 6.8981 4.1543 -0.6455 -0.6508 -377.8757 9.3405 -1.1671 -27.7847 21.2482 -3.9508 -42.9378 1.1027 0.9182 1.5764 -7593.9450 -337.1245 -119.0499 191.9078 -50.4425 43.4468 -8.0696 -33.8509 -5.1868 -1191.4230 -1147.8457 -65.2728 -3.3302 -12.9435 22.8643 0 -923.6856777 6.286E-9 2.238E-5 -5.0454868,-0.0830454,5.1285321,3.0886396,-0.4799417,-0.4838169 C01 [X(C8H15Cl1O2)] -1.2910579 1.0846697 0.0249543 @ -0.000014912 0.000014162 -0.000005235 0.000030796 -0.000064535 0.000000895 0.000005888 -0.000083553 -0.000015448 0.000010432 0.000002248 0.000002803 0.000001246 0.000000202 -0.000010494 -0.000011314 -0.000003138 -0.000002223 0.000009872 -0.000014326 -0.000013674 0.000024552 -0.000012041 -0.000001114 -0.000051111 0.000139049 0.000015840 0.000014022 0.000029329 -0.000005480 0.000000467 0.000012048 0.000003621 -0.000001111 -0.000002190 0.000003404 -0.000001011 0.000004854 0.000001709 -0.000006857 0.000003915 -0.000003540 0.000001549 -0.000001979 -0.000001967 0.000000462 0.000003990 -0.000005415 0.000004151 -0.000001210 -0.000005296 -0.000005513 -0.000007974 0.000011271 -0.000002353 0.000011204 0.000008312 -0.000001708 0.000005593 -0.000000369 -0.000004780 0.000001059 0.000003750 0.000003311 -0.000005543 0.000002102 -0.000000435 -0.000011027 0.000000159 -0.000003630 -0.000005167 0.000004199 0.000000648 -0.000012044 0.000005946 -0.000002657 -0.000002924 0.000006245 163.5374 AuxInfo=1/0/N:11,10,4,5,6,7,8,9,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2s3s7;s2;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000024999 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:11,10,4,5,6,7,8,9,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2s3s7;s2;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21615.inp" -scrdir="/scratch/" chk=000024999-Freq.chk nprocshared=8 mem=31GB #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 000024999 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 35 16 16 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 15.9949146 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 0 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 (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| 0.000135 0.000035 0.122791 0.033231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.402206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.9105535637 148 336 148 48 48 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 26 26 26 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 0 163.5374 AuxInfo=1/0/N:11,10,4,5,6,7,8,9,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2s3s7;s2;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.121515 0.000000 8.076429 2.330869 0.000000 4.241205 4.956444 4.429404 0.000000 5.388386 3.773415 2.899325 1.544927 0.000000 2.825801 6.299790 5.335600 1.549900 2.566059 0.000000 6.747280 2.398621 2.480951 2.558555 1.540657 3.939517 0.000000 1.896230 7.497974 6.779516 2.541758 3.919781 1.528238 5.100313 0.000000 7.939186 1.398512 1.252504 3.921977 2.551671 5.117483 1.521331 6.428709 0.000000 10.394438 1.496998 2.754770 6.323162 5.006175 7.571323 3.790451 8.854020 2.457210 0.000000 11.543794 2.425645 4.244220 7.359069 6.195607 8.723875 4.807407 9.897486 3.726929 1.525088 0.000000 4.543848 5.066100 4.891592 1.110048 2.183580 2.187777 2.789516 2.773014 4.218851 6.486593 7.384769 0.000000 4.544060 5.094437 4.825698 1.110109 2.182402 2.187748 2.789087 2.773263 4.199896 6.496305 7.430382 1.778925 0.000000 5.481924 4.086117 2.769306 2.185705 1.106240 2.799854 2.174285 4.218025 2.768783 5.148522 6.444471 3.100714 2.542292 0.000000 5.479088 4.052989 2.882286 2.184341 1.106749 2.797099 2.176136 4.215816 2.798632 5.138218 6.394434 2.543121 3.099128 1.767449 0.000000 2.983414 6.501367 5.277405 2.187440 2.800942 1.106501 4.234713 2.165242 5.238938 7.676999 8.912513 3.102506 2.541860 2.579133 3.126889 0.000000 2.982910 6.479414 5.337637 2.187785 2.801964 1.106534 4.235264 2.165160 5.254261 7.668921 8.874765 2.542611 3.102764 3.130726 2.577016 1.778255 0.000000 6.980680 2.575716 3.208467 2.826751 2.199528 4.267245 1.107026 5.260678 2.143385 4.014188 4.803373 2.601922 3.153143 3.104579 2.548610 4.803212 4.461284 0.000000 6.955644 2.660373 3.142705 2.798950 2.193171 4.245494 1.108450 5.230538 2.138366 4.064789 4.901788 3.116333 2.570363 2.555631 3.102389 4.448264 4.784769 1.764836 0.000000 2.427068 7.671091 7.107748 2.846140 4.277098 2.200547 5.299238 1.101207 6.675837 9.056397 10.034399 3.179286 2.625794 4.466928 4.809468 2.531487 3.101981 5.526952 5.196121 0.000000 2.427103 7.651717 7.153051 2.846015 4.277486 2.200589 5.299228 1.101193 6.687680 9.049009 9.999832 2.625419 3.179500 4.811693 4.465642 3.102074 2.531735 5.227074 5.491027 1.807119 0.000000 10.508975 2.121752 2.699443 6.548484 5.179371 7.713265 4.105979 9.038802 2.710625 1.105145 2.200894 6.884947 6.641329 5.084622 5.398570 7.660744 7.872879 4.584652 4.251177 9.180016 9.360246 0.000000 10.460561 2.121237 2.693648 6.534727 5.139497 7.670314 4.113749 9.015500 2.710051 1.105060 2.201086 6.658717 6.882034 5.320522 5.031862 7.804615 7.608560 4.264791 4.638823 9.344099 9.177929 1.788790 0.000000 12.497719 3.398916 4.888091 8.355046 7.118299 9.672332 5.797319 10.896375 4.589546 2.165680 1.105305 8.416533 8.450969 7.290412 7.252893 9.810561 9.781108 5.841734 5.922697 11.052083 11.025039 2.550778 2.551162 0.000000 11.564804 2.679212 4.665023 7.379030 6.316344 8.776356 4.899006 9.882483 4.005140 2.178541 1.103391 7.239846 7.517116 6.741486 6.435314 9.097092 8.869716 4.643642 5.085924 10.071982 9.863193 3.114726 2.549759 1.790884 0.000000 11.608357 2.679517 4.668271 7.390962 6.348620 8.813676 4.892263 9.903477 4.005381 2.178680 1.103446 7.448266 7.297031 6.556624 6.725843 8.973667 9.097313 4.938922 4.734644 9.919600 10.032852 2.549706 3.114944 1.790809 1.789510 0.000000 C8H15ClO2 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 0 163.5374 AuxInfo=1/0/N:11,10,4,5,6,7,8,9,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s2s3s7;s2;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 4.9328941 0.1876094 0.1822529 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= 5050 NPrTT= 24585 LenC2= 4339 LenP2D= 14227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.48D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.405046271591 -923.367950830665 0.037095440926 -923.570806892131 -0.202856061466 -923.360076875572 0.210730016559 -923.662088830111 -0.302011954539 -923.684942168281 -0.022853338170 -923.685550344540 -0.000608176259 -923.685616764074 -0.000066419534 -923.685626411461 -0.000009647387 -923.685653194862 -0.000026783401 -923.685653122232 0.000000072631 -923.685653283137 -0.000000160906 -923.685653310248 -0.000000027110 -923.685653347637 -0.000000037389 -923.685653348158 -0.000000000521 -923.685653348172 -0.000000000014 -923.685653348168 0.000000000004 -923.685653348 17 9.200648053327e+02 -3.472766246666e+03 9.801052344212e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453461. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 1.18D+02 3.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 5.75D+01 2.33D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 9.71D-02 5.08D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 1.12D-04 1.15D-03. 35 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 7.69D-09 9.13D-06. 4 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 6.09D-13 7.95D-08. 1 vectors produced by pass 6 Test12= 5.93D-15 1.23D-09 XBig12= 1.76D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.101 7.717 90.861 -0.080 -0.396 73.518 181.774 20.578 169.644 -0.577 -0.151 120.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533.600S 2017-04-28T11:06:34.000+02:00 -100.67849 -18.80439 -18.76131 -10.02874 -9.95811 -9.95357 -9.91802 -9.90814 -9.90801 -9.90328 -9.89845 -9.15720 -6.98284 -6.96940 -6.96924 -1.00605 -0.92916 -0.76855 -0.73901 -0.71069 -0.68672 -0.63032 -0.58126 -0.55054 -0.53328 -0.50299 -0.44959 -0.44654 -0.43779 -0.41778 -0.40528 -0.38589 -0.38077 -0.37931 -0.35594 -0.35417 -0.34770 -0.33511 -0.32085 -0.31175 -0.30819 -0.30399 -0.29752 -0.29299 -0.25663 -0.24515 -0.24484 -0.22773 -0.04600 -0.02263 0.05219 0.07183 0.08216 0.08924 0.09714 0.10646 0.12201 0.13326 0.13490 0.15252 0.15801 0.16274 0.16552 0.16788 0.17103 0.17724 0.18248 0.18666 0.20046 0.20552 0.22056 0.23229 0.23365 0.24516 0.25068 0.25257 0.26744 0.27864 0.27998 0.29041 0.29718 0.31543 0.31975 0.32880 0.33557 0.37415 0.37757 0.39163 0.41334 0.43818 0.44161 0.45533 0.45703 0.46930 0.47681 0.50234 0.52710 0.58464 0.63221 0.67615 0.68704 0.71711 0.72914 0.74742 0.78055 0.82831 0.83586 0.84912 0.86712 0.89746 0.90915 0.94192 0.96306 0.97808 0.98550 0.99801 1.01912 1.03969 1.05978 1.06546 1.07986 1.08888 1.11386 1.12331 1.13024 1.17408 1.18901 1.23038 1.25650 1.35612 1.47721 1.64405 1.72652 5.91241 5.91434 5.93388 8.69245 22.39491 22.48483 22.49767 22.55887 22.60922 22.61701 22.65605 22.66649 41.50529 41.53888 217.56976 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 Cl O O C C C C C C C C H H H H H H H H H H H H H H H -0.080497 -0.266679 -0.239156 -0.357651 -0.369084 -0.316978 -0.513064 -0.600645 0.239552 -0.226508 -0.672256 0.192453 0.191712 0.222426 0.216577 0.223401 0.222837 0.245263 0.243429 0.258960 0.258899 0.227638 0.228148 0.212117 0.229591 0.229515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.080497 -0.266679 -0.239156 0.026514 0.069918 0.129260 -0.024371 -0.082786 0.239552 0.229278 -0.001033 0.00000 -1.30945187e+00 -1.06215811e+00 3.23526541e-02 1.46100641e+02 7.71738124e+00 9.08610080e+01 -8.02658232e-02 -3.95676672e-01 7.35176758e+01 -12.2938 -6.0611 -0.0029 -0.0028 -0.0020 5.4606 15.4188 38.6019 46.1480 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 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 6.1364 38.3323 46.0361 50.7965 64.0638 107.6683 121.2168 133.4055 154.0477 188.7299 213.4501 251.5857 322.0112 358.6513 388.1131 476.2439 548.5012 666.3035 690.7633 729.5987 760.3640 797.8411 812.9146 822.6396 907.2076 933.0828 1012.8158 1028.8030 1031.0459 1061.6013 1076.3493 1090.3823 1112.1173 1114.4531 1131.6548 1136.1420 1216.8792 1224.0664 1248.1543 1266.9180 1269.7080 1290.1685 1292.4834 1315.0288 1346.5510 1356.1918 1367.4656 1400.6920 1440.2726 1456.1855 1463.8341 1467.2789 1472.6780 1474.1734 1486.5320 1486.9429 1641.1647 2957.7945 2986.2158 2995.6595 2996.9571 3001.0455 3003.5811 3009.9490 3032.6229 3045.9297 3056.2030 3067.9149 3068.4561 3092.2144 3107.3820 3128.3898 3.1555 2.8614 4.3007 3.4883 2.4917 1.9512 4.8146 2.3346 2.0329 7.1633 4.5955 1.2666 5.0508 3.3836 4.5668 3.4516 2.6657 6.9855 5.4057 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