Gaussian 09 GINC-KIMIK2029 CBGUSER 000230830 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.58079999999995 0 1 AuxInfo=1/0/N:13,4,11,3,14,6,10,7,9,5,12,8,1,2/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25ClO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s5;s9;s9;s1s10;s11;s12s13;s3;s3;s4;s4;s6;s6;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23850.inp" -scrdir="/scratch/" chk=000230830.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230830 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 12 8 4 5 15 16 6 17 18 7 9 8 19 20 8 21 10 11 12 22 13 23 14 14 24 25 1.7263 1.2124 1.5351 1.504 1.1098 1.112 1.5287 1.1092 1.1072 1.3418 1.4838 1.5177 1.1102 1.1094 1.4827 1.0917 1.4032 1.404 1.3955 1.0895 1.3982 1.0905 1.3969 1.3982 1.0906 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 4 8 8 19 5 5 8 2 2 6 5 5 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 9 9 8 19 20 19 20 20 8 21 21 6 7 7 10 11 11 12 22 22 13 23 23 10 14 14 14 24 24 13 25 25 111.8538 109.8137 110.0981 110.6342 108.7791 105.4614 111.5952 109.6196 109.9296 109.6059 109.971 105.9622 122.4911 115.9653 121.542 112.1608 110.846 110.7426 108.1935 109.5357 105.092 122.6689 122.6784 114.6526 121.2625 121.9237 116.8037 120.0525 119.8963 120.0511 118.5169 120.8935 120.5866 120.1981 119.7961 120.0058 118.7646 118.9101 122.3252 120.444 119.8529 119.7029 118.464 120.6815 120.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 3 17 17 17 18 18 18 3 3 9 9 3 3 7 7 4 4 19 19 20 20 5 5 21 21 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 1 1 10 10 11 11 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 17 18 6 17 18 6 17 18 7 9 7 9 7 9 8 19 20 8 19 20 8 19 20 8 21 8 21 10 11 10 11 2 7 2 7 2 7 2 6 2 6 12 22 12 22 13 23 13 23 1 14 1 14 14 24 14 24 13 25 13 25 12 25 12 25 -48.8166 72.7994 -171.1095 -172.0518 -50.4358 65.6553 72.2536 -166.1304 -50.0393 23.1855 -157.2694 145.9553 -34.4996 -98.6458 80.8993 52.9347 -68.1187 175.6416 -68.6893 170.2573 54.0176 175.2038 54.1504 -62.0893 -0.4394 179.4491 -179.9595 -0.071 -59.8622 120.0214 119.6876 -60.4288 150.5069 -30.6257 -86.9236 91.9438 27.1197 -154.0129 -176.9393 4.2014 3.164 -175.6954 179.8492 -0.7783 -0.0342 179.3383 -179.667 0.367 0.2166 -179.7494 179.9187 -0.1676 0.5443 -179.5421 -0.2026 179.9488 179.7634 -0.0853 -179.9044 -0.0311 0.182 -179.9446 0.0061 -179.867 179.855 -0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5561 LenP2D= 18851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.22D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00598 0.00613 0.00687 0.01328 0.01419 0.01811 0.02016 0.02061 0.02092 0.02103 0.02108 0.02118 0.02127 0.02141 0.02165 0.02920 0.03384 0.03833 0.04460 0.05046 0.05647 0.06019 0.08051 0.08102 0.09340 0.09384 0.10679 0.12298 0.14452 0.15834 0.16011 0.16016 0.16062 0.18016 0.19326 0.20579 0.21981 0.22851 0.23499 0.24807 0.25006 0.25140 0.26813 0.28002 0.28327 0.29273 0.30103 0.31840 0.32409 0.32596 0.32634 0.32682 0.32686 0.32909 0.34145 0.34681 0.34728 0.34808 0.34940 0.35029 0.37040 0.41788 0.42368 0.45562 0.46073 0.46151 0.47748 0.56403 0.89940 RFO step: Lambda=-4.77109722D-07. 1 2 3 0.00189216 0.00000169 0.00000000 0.00000252 0.00000228 0.00000228 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.45128 2.40071 2.91928 2.88487 2.08983 2.10089 2.91665 2.09283 2.08954 2.60354 2.81251 2.88988 2.09878 2.08590 2.79318 2.07192 2.69247 2.69381 2.65446 2.06554 2.66136 2.06791 2.65909 2.67529 2.06921 2.06643 1.96243 1.91580 1.90831 1.91734 1.90185 1.85492 1.94214 1.90431 1.91619 1.90665 1.92416 1.86881 2.09342 2.06758 2.12193 1.94758 1.91756 1.95992 1.87732 1.89395 1.86381 2.16132 2.12164 1.99911 2.12698 2.10924 2.04657 2.09364 2.12731 2.06223 2.09018 2.10893 2.08384 2.11072 2.09122 2.08086 2.06909 2.07673 2.13736 2.10963 2.09253 2.08099 2.05611 2.10962 2.11743 -0.88895 1.21612 -3.02400 -3.02886 -0.92379 1.11927 1.22592 -2.95220 -0.90913 0.41261 -2.75302 2.55166 -0.61397 -1.70595 1.41160 0.93912 -1.14151 3.07011 -1.16457 3.03798 0.96641 3.06956 0.98893 -1.08264 0.02371 3.11197 -3.09307 -0.00481 -0.36775 2.76939 2.74939 -0.39665 2.65484 -0.51684 -1.52400 1.58751 0.48630 -2.68538 -3.13956 0.03180 0.05198 -3.05984 -3.12729 -0.00938 0.01859 3.13650 3.13317 -0.03856 -0.01280 3.09866 3.13038 -0.01199 0.01212 -3.13025 -0.00011 3.13231 -3.11175 0.02067 3.13971 0.00592 -0.00110 -3.13489 0.00717 3.14092 -3.12531 0.00844 -0.00016 0.00002 0.00000 0.00006 0.00001 -0.00004 -0.00005 -0.00002 0.00000 0.00009 0.00020 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00008 0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00007 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00014 -0.00008 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00013 -0.00008 -0.00005 0.00006 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00007 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00016 -0.00002 0.00000 0.00008 0.00003 -0.00002 0.00014 0.00000 0.00002 -0.00012 0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 0.00013 -0.00014 0.00000 -0.00010 -0.00001 0.00007 -0.00002 0.00008 -0.00001 -0.00003 0.00012 -0.00013 -0.00008 0.00033 -0.00024 0.00000 0.00005 -0.00008 0.00006 -0.00004 0.00012 -0.00012 0.00017 0.00010 -0.00024 -0.00001 -0.00004 0.00004 0.00010 0.00001 -0.00011 -0.00008 -0.00003 0.00014 0.00000 0.00002 0.00003 0.00026 -0.00031 0.00006 -0.00009 0.00012 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00003 -0.00008 0.00006 -0.00007 0.00001 0.00005 0.00066 0.00059 0.00043 0.00025 0.00018 0.00002 0.00037 0.00030 0.00014 -0.00089 0.00051 -0.00073 0.00066 -0.00069 0.00071 -0.00006 -0.00015 -0.00001 0.00004 -0.00006 0.00008 0.00014 0.00004 0.00018 0.00057 0.00148 -0.00087 0.00003 -0.00374 -0.00273 -0.00232 -0.00130 -0.00042 -0.00032 -0.00040 -0.00031 -0.00048 -0.00038 0.00018 0.00008 -0.00066 -0.00076 0.00034 0.00042 -0.00063 -0.00056 -0.00042 0.00003 0.00058 0.00103 0.00024 0.00031 0.00016 0.00023 -0.00019 0.00028 -0.00063 -0.00017 0.00017 -0.00026 0.00010 -0.00033 -0.00015 0.00027 -0.00061 -0.00019 -0.00097 -0.00014 0.00003 0.00005 -0.00003 -0.00005 -0.00031 -0.00004 -0.00001 0.00016 0.00042 0.00003 -0.00001 0.00001 0.00014 -0.00007 -0.00020 0.00023 0.00010 0.00005 0.00004 -0.00015 0.00005 -0.00023 0.00000 0.00007 0.00003 -0.00013 0.00023 -0.00018 0.00012 -0.00007 0.00007 0.00003 0.00003 0.00000 -0.00026 0.00014 -0.00013 0.00021 -0.00007 0.00011 0.00025 -0.00023 -0.00025 -0.00003 0.00014 0.00017 -0.00001 -0.00018 0.00009 0.00014 -0.00025 0.00016 -0.00008 -0.00008 0.00032 -0.00018 -0.00015 -0.00008 -0.00011 0.00018 0.00024 0.00021 -0.00046 -0.00006 0.00018 -0.00013 0.00035 -0.00019 -0.00016 0.00012 0.00018 0.00038 0.00042 0.00048 0.00069 0.00046 0.00052 0.00072 -0.00049 -0.00029 -0.00076 -0.00057 -0.00088 -0.00069 0.00018 0.00026 0.00006 0.00010 0.00018 -0.00002 0.00008 0.00016 -0.00003 0.00054 -0.00002 0.00033 -0.00023 -0.00039 0.00014 -0.00019 0.00034 0.00059 -0.00006 0.00081 0.00016 0.00082 0.00018 -0.00094 -0.00030 -0.00042 0.00022 0.00024 -0.00012 -0.00027 -0.00063 -0.00008 -0.00018 0.00044 0.00034 -0.00027 -0.00020 0.00009 0.00015 -0.00014 -0.00038 -0.00004 -0.00028 0.00056 0.00034 0.00049 0.00027 -0.00031 -0.00009 -0.00008 0.00014 -0.00081 -0.00016 0.00003 0.00013 0.00001 -0.00007 -0.00017 -0.00005 0.00001 0.00004 0.00046 0.00004 -0.00001 0.00002 0.00015 -0.00004 -0.00007 0.00009 0.00010 -0.00005 0.00003 -0.00008 0.00003 -0.00016 -0.00001 0.00004 0.00015 -0.00027 0.00015 0.00015 -0.00012 -0.00008 0.00012 -0.00005 0.00009 -0.00004 -0.00013 0.00002 0.00003 0.00031 -0.00031 0.00011 0.00022 -0.00019 -0.00016 -0.00001 0.00003 0.00009 -0.00004 -0.00004 0.00007 0.00014 -0.00023 0.00042 -0.00039 -0.00002 0.00023 -0.00006 -0.00017 -0.00008 -0.00010 0.00019 0.00023 0.00015 -0.00037 -0.00003 0.00010 -0.00007 0.00029 -0.00018 -0.00011 0.00078 0.00077 0.00081 0.00067 0.00066 0.00070 0.00083 0.00082 0.00086 -0.00137 0.00022 -0.00150 0.00010 -0.00157 0.00002 0.00012 0.00011 0.00005 0.00014 0.00012 0.00007 0.00022 0.00020 0.00015 0.00111 0.00145 -0.00054 -0.00020 -0.00413 -0.00259 -0.00250 -0.00096 0.00017 -0.00038 0.00040 -0.00015 0.00034 -0.00021 -0.00076 -0.00022 -0.00108 -0.00054 0.00058 0.00030 -0.00090 -0.00118 -0.00050 -0.00015 0.00102 0.00137 -0.00003 0.00011 0.00025 0.00039 -0.00033 -0.00010 -0.00068 -0.00045 0.00072 0.00008 0.00058 -0.00006 -0.00047 0.00018 -0.00069 -0.00005 3.45048 2.40055 2.91931 2.88500 2.08984 2.10082 2.91648 2.09278 2.08955 2.60358 2.81297 2.88992 2.09877 2.08592 2.79333 2.07188 2.69240 2.69391 2.65456 2.06549 2.66139 2.06783 2.65912 2.67513 2.06920 2.06647 1.96258 1.91554 1.90846 1.91749 1.90173 1.85484 1.94225 1.90426 1.91627 1.90661 1.92403 1.86883 2.09345 2.06789 2.12162 1.94769 1.91777 1.95974 1.87716 1.89393 1.86383 2.16141 2.12160 1.99908 2.12706 2.10937 2.04634 2.09406 2.12692 2.06220 2.09041 2.10887 2.08367 2.11064 2.09112 2.08104 2.06932 2.07688 2.13699 2.10960 2.09262 2.08093 2.05640 2.10944 2.11732 -0.88817 1.21689 -3.02319 -3.02819 -0.92313 1.11997 1.22675 -2.95137 -0.90827 0.41124 -2.75280 2.55016 -0.61388 -1.70753 1.41162 0.93924 -1.14141 3.07015 -1.16444 3.03810 0.96648 3.06978 0.98913 -1.08250 0.02482 3.11343 -3.09361 -0.00501 -0.37188 2.76681 2.74689 -0.39762 2.65501 -0.51722 -1.52360 1.58736 0.48664 -2.68559 -3.14033 0.03158 0.05090 -3.06038 -3.12671 -0.00908 0.01769 3.13532 3.13267 -0.03870 -0.01178 3.10003 3.13035 -0.01188 0.01237 -3.12986 -0.00045 3.13220 -3.11243 0.02022 3.14043 0.00600 -0.00052 -3.13495 0.00670 3.14110 -3.12601 0.00839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000039 0.008761 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.885103e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 12 8 4 5 15 16 6 17 18 7 9 8 19 20 8 21 10 11 12 22 13 23 14 14 24 25 1.8263 1.2704 1.5448 1.5266 1.1059 1.1117 1.5434 1.1075 1.1057 1.3777 1.4883 1.5293 1.1106 1.1038 1.4781 1.0964 1.4248 1.4255 1.4047 1.093 1.4083 1.0943 1.4071 1.4157 1.095 1.0935 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 4 8 8 19 5 5 8 2 2 6 5 5 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 9 9 8 19 20 19 20 20 8 21 21 6 7 7 10 11 11 12 22 22 13 23 23 10 14 14 14 24 24 13 25 25 112.439 109.7674 109.3383 109.8553 108.9682 106.279 111.2762 109.1089 109.7893 109.2428 110.2461 107.0751 119.9442 118.4635 121.5775 111.588 109.868 112.2953 107.5625 108.5151 106.7882 123.8347 121.5612 114.5408 121.8672 120.8503 117.2597 119.9568 121.8857 118.157 119.7585 120.8327 119.395 120.9351 119.8183 119.2243 118.5502 118.9879 122.4619 120.8729 119.8929 119.2322 117.8066 120.8723 121.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 3 17 17 17 18 18 18 3 3 9 9 3 3 7 7 4 4 19 19 20 20 5 5 21 21 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 1 1 10 10 11 11 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 17 18 6 17 18 6 17 18 7 9 7 9 7 9 8 19 20 8 19 20 8 19 20 8 21 8 21 10 11 10 11 2 7 2 7 2 7 2 6 2 6 12 22 12 22 13 23 13 23 1 14 1 14 14 24 14 24 13 25 13 25 12 25 12 -50.933 69.6785 -173.2624 -173.541 -52.9295 64.1296 70.2401 -169.1483 -52.0892 23.641 -157.7365 146.1995 -35.1781 -97.7438 80.8787 53.8076 -65.4038 175.9042 -66.7251 174.0635 55.3715 175.8727 56.6613 -62.0308 1.3586 178.3028 -177.2199 -0.2757 -21.0705 158.6745 157.5285 -22.7266 152.1112 -29.6129 -87.3185 90.9574 27.8628 -153.8612 -179.8837 1.8218 2.9785 -175.316 -179.1805 -0.5374 1.0651 179.7082 179.5172 -2.2092 -0.7334 177.5402 179.3573 -0.6871 0.6946 -179.3499 -0.0066 179.468 -178.2902 1.1844 179.8921 0.3393 -0.0633 -179.6161 0.4108 179.9615 -179.0673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.58079999999995 AuxInfo=1/0/N:13,4,11,3,14,6,10,7,9,5,12,8,1,2/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25ClO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s5;s9;s9;s1s10;s11;s12s13;s3;s3;s4;s4;s6;s6;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.413738 0.000000 5.607347 4.161811 0.000000 7.139434 3.612602 1.535105 0.000000 5.190495 3.573236 1.503982 2.517408 0.000000 7.761294 2.383985 2.533980 1.528744 2.901513 0.000000 6.165771 2.359964 2.496126 2.857462 1.341846 2.555606 0.000000 7.458978 1.212446 2.950137 2.528019 2.479235 1.517709 1.482653 0.000000 3.991171 4.826431 2.533346 3.839519 1.483825 4.383162 2.466867 3.851056 0.000000 2.691891 5.836706 3.122244 4.616944 2.501192 5.188829 3.535813 4.833601 1.403165 0.000000 4.498836 5.338130 3.610295 4.703893 2.499930 5.265310 3.121207 4.530857 1.403987 2.431691 0.000000 1.726327 7.055311 4.425597 5.925259 3.770020 6.555186 4.730918 6.113779 2.405421 1.395519 2.772511 0.000000 3.988372 6.665475 4.790416 6.002770 3.785320 6.625650 4.448534 5.892497 2.429183 2.809945 1.398196 2.401664 0.000000 2.695020 7.437709 5.137071 6.537569 4.296649 7.194705 5.127132 6.585714 2.812863 2.446133 2.427140 1.396895 1.398189 0.000000 5.411920 5.124188 1.109795 2.177876 2.161017 3.488650 3.339240 3.929463 2.655239 3.144820 3.531865 4.247512 4.549696 4.861203 0.000000 5.288156 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5.866413 2.995864 4.472095 2.728167 4.972694 3.741629 4.828920 2.173887 1.089514 3.424745 2.163754 3.899370 3.429334 3.169791 2.559701 5.126926 4.966637 4.846782 6.075028 4.157332 0.000000 5.589296 4.931370 3.830814 4.608583 2.706896 5.092578 2.995389 4.254608 2.163759 3.418180 1.090467 3.862973 2.160793 3.413844 3.809186 4.663429 4.317935 5.593240 5.802099 5.851836 2.845085 4.325570 0.000000 4.852307 7.256300 5.683669 6.779826 4.657740 7.395953 5.180851 6.583472 3.416228 3.900518 2.159253 3.393317 1.090579 2.157641 5.397568 6.280810 6.571361 7.650896 7.963909 8.245603 4.859225 4.989945 2.486390 0.000000 2.845997 8.485385 6.193995 7.605044 5.386341 8.283932 6.194972 7.661119 3.902537 3.429970 3.418842 2.166163 2.169151 1.089714 5.856441 6.387866 7.706670 8.306425 8.565696 9.292916 6.003248 4.323261 4.319143 2.497470 0.000000 1.3543103 0.2807643 0.2598356 -9.93452 -9.92622 -9.92495 -9.92441 -9.92000 -9.91834 -9.91067 -9.90794 -9.90267 -9.19469 -7.01995 -7.00662 -7.00599 -0.97285 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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 -100.71348 -18.74767 -9.98078 -9.97090 -9.93920 -9.93452 -9.92622 -9.92495 -9.92441 -9.92000 -9.91834 -9.91067 -9.90794 -9.90267 -9.19469 -7.01995 -7.00662 -7.00599 -0.97285 -0.84067 -0.79920 -0.77102 -0.72089 -0.69140 -0.67399 -0.66509 -0.58972 -0.57133 -0.55232 -0.52609 -0.48222 -0.47075 -0.44392 -0.44116 -0.42300 -0.41329 -0.40227 -0.39985 -0.38964 -0.37615 -0.36814 -0.35957 -0.35356 -0.33820 -0.33408 -0.31756 -0.30823 -0.30076 -0.29821 -0.27856 -0.25811 -0.23682 -0.22740 -0.19450 -0.09081 -0.05521 -0.04797 0.01340 0.01923 0.07614 0.08137 0.08628 0.11006 0.11170 0.12127 0.13086 0.13772 0.14246 0.14550 0.15732 0.16225 0.17303 0.18254 0.18373 0.19740 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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 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 C 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 0.74381 1.22405 0.97434 1.00993 1.08707 0.92662 1.79464 1.79589 1.79848 0.22749 0.22759 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-0.03886 0.16663 0.19586 1.17435 0.81407 0.75274 0.52128 0.95202 0.86494 0.81414 0.16151 0.04348 0.14102 0.51004 0.24494 0.50794 0.26583 0.51218 0.26525 0.51365 0.27036 0.50676 0.26143 0.50756 0.24478 0.51216 0.21406 0.51412 0.22400 0.51623 0.22551 0.51705 0.24441 0.51357 0.22642 -1.6740 1.6724 -2.3884 3.3621 -101.5904 -85.7134 -90.2343 15.8153 -3.3329 4.5744 -9.0777 6.7993 2.2784 15.8153 -3.3329 4.5744 14.9530 -34.8022 -45.0949 15.0355 7.5803 -54.5310 26.0783 -9.8279 -22.1003 5.6503 -4452.7614 -754.2557 -440.0652 295.5252 50.8688 72.4232 -23.1927 116.1874 -41.7259 -861.3651 -820.8287 -192.0352 39.4129 41.5030 27.8011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.58079999999995 AuxInfo=1/0/N:13,4,11,3,14,6,10,7,9,5,12,8,1,2/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25ClO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s5;s9;s9;s1s10;s11;s12s13;s3;s3;s4;s4;s6;s6;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.873887 0.000000 5.468528 4.234575 0.000000 6.981958 3.690782 1.544819 0.000000 5.301725 3.658710 1.526607 2.552908 0.000000 7.898509 2.450293 2.549312 1.543426 2.953747 0.000000 6.525629 2.392589 2.515627 2.864108 1.377732 2.567878 0.000000 7.774343 1.270401 2.964422 2.541191 2.520045 1.529260 1.478087 0.000000 4.120740 4.894043 2.590630 3.897768 1.488319 4.439953 2.502146 3.886627 0.000000 2.785825 6.115316 2.966915 4.480347 2.522479 5.261085 3.756714 5.013603 1.424792 0.000000 4.621328 5.220880 3.886767 5.003341 2.547260 5.366129 2.999983 4.471179 1.425505 2.445190 0.000000 1.826341 7.305109 4.360737 5.861148 3.808364 6.640543 4.924857 6.278532 2.447426 1.404678 2.795021 0.000000 4.103560 6.593742 5.034523 6.273699 3.837630 6.732405 4.394523 5.870192 2.465670 2.822281 1.408332 2.417188 0.000000 2.793997 7.545054 5.249955 6.660312 4.355792 7.304516 5.217589 6.673085 2.867594 2.464739 2.456373 1.407131 1.415703 0.000000 4.956896 5.203341 1.105892 2.182896 2.168028 3.503013 3.358356 3.946290 2.718320 2.740321 4.007453 4.019870 4.969247 4.997758 0.000000 5.310916 4.664597 1.111742 2.181715 2.160976 2.874828 3.082684 3.435924 3.021119 3.068986 4.401235 4.436514 5.443443 5.480082 1.774329 0.000000 7.316972 3.852700 2.175572 1.107476 2.874182 2.176085 3.094872 2.836644 4.102502 4.806208 5.019669 6.107921 6.282476 6.773484 2.463717 3.087022 0.000000 7.337214 4.572351 2.183062 1.105737 3.499828 2.187689 3.928560 3.497829 4.741887 5.076838 5.950367 6.445487 7.153357 7.388826 2.545471 2.464465 1.779968 0.000000 7.903540 2.933442 2.840620 2.186503 3.340219 1.110628 3.058225 2.144091 4.748350 5.401785 5.773844 6.778627 7.085141 7.541550 3.862220 2.720419 3.095497 2.506471 0.000000 8.948380 2.601515 3.523120 2.212063 3.965468 1.103810 3.439228 2.151536 5.451427 6.310609 6.294974 7.686762 7.682422 8.317828 4.362763 3.888222 2.517630 2.573656 1.777659 0.000000 6.782869 2.587181 3.529441 3.946388 2.163690 3.533113 1.096414 2.175560 2.751283 4.116316 2.717152 5.066747 4.041534 5.074173 4.279725 4.046545 4.071121 5.020229 3.974854 4.296872 0.000000 2.888604 6.300137 2.617025 4.142260 2.750694 5.044355 4.075326 5.110432 2.195712 1.093038 3.447160 2.162188 3.914936 3.442153 2.297423 2.450267 4.620688 4.527266 5.060358 6.087968 4.656450 0.000000 5.715182 4.636326 4.234629 5.074519 2.774001 5.220211 2.721505 4.100508 2.186521 3.441297 1.094290 3.888877 2.164651 3.439789 4.507016 4.865119 4.975128 6.114457 5.737361 6.038127 2.143920 4.362556 0.000000 4.965599 7.081014 6.002799 7.147951 4.717617 7.513514 5.061939 6.509225 3.454966 3.917186 2.172436 3.411176 1.094981 2.171922 5.967054 6.462750 7.074124 8.078879 7.916035 8.410459 4.516979 5.009842 2.488398 0.000000 2.928442 8.595480 6.309838 7.732321 5.449195 8.397078 6.290662 7.752816 3.961056 3.452623 3.452374 2.180567 2.193032 1.093506 5.997840 6.502895 7.827932 8.433478 8.618479 9.411075 6.087344 4.336971 4.347633 2.518957 0.000000 1.3578672 0.2806252 0.2393634 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5535 LenP2D= 18720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.18D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -998.064140432807 -998.093660019511 -0.029519586704 -998.257135396974 -0.163475377464 -998.245039492953 0.012095904021 -998.331490888856 -0.086451395903 -998.335750178976 -0.004259290120 -998.336395541607 -0.000645362632 -998.336460066514 -0.000064524907 -998.336465930537 -0.000005864023 -998.336520568310 -0.000054637774 -998.336520146374 0.000000421937 -998.336520761107 -0.000000614733 -998.336520812509 -0.000000051403 -998.336520844513 -0.000000032004 -998.336520846651 -0.000000002138 -998.336520846820 -0.000000000169 -998.336520846842 -0.000000000022 -998.336520846816 0.000000000026 -998.336520847 18 9.950622446543e+02 -4.135616988577e+03 1.247149341396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58602423e-01 6.57984772e-01 -9.39653639e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.030351412 0.027164024 0.021016802 0.051196516 -0.056112449 0.031465702 0.001083941 0.010388766 -0.004750710 0.001597446 0.007903003 -0.006856032 -0.021155751 0.012251331 -0.007626456 0.009526387 0.008335848 -0.002046447 0.019518039 -0.016283567 0.007032081 -0.042580273 0.045372566 -0.025133526 0.010879517 -0.000866464 0.002203413 0.000667640 0.003560537 -0.001052821 0.004161345 -0.008151482 -0.003270251 0.015478356 -0.012750974 -0.010021486 -0.002889561 -0.008481851 -0.005168416 -0.006816889 -0.004066287 -0.001911726 -0.000013922 -0.001707805 0.002501001 0.000631946 0.000603228 -0.000152362 -0.001101062 -0.000920334 0.001575315 -0.000438835 -0.000066015 -0.000032319 -0.002576611 0.000155987 0.000519675 -0.002417474 -0.002810726 0.001792904 -0.002959565 -0.002703735 0.000808873 0.000391746 0.002585049 0.001678669 0.002543123 -0.001105662 -0.001268240 -0.001393131 -0.002363915 -0.001561016 -0.002981514 0.000070925 0.000257373 0.056112449 0.014663163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.352124843303 -998.352362410885 -0.000237567583 -998.352360602620 0.000001808265 -998.352363546468 -0.000002943848 -998.352445594478 -0.000082048010 -998.352444775556 0.000000818923 -998.352445750005 -0.000000974449 -998.352445821320 -0.000000071315 -998.352445866502 -0.000000045182 -998.352445869067 -0.000000002565 -998.352445869138 -0.000000000070 -998.352445869154 -0.000000000016 -998.352445869136 0.000000000018 -998.352445869 13 9.942979217245e+02 -4.108460315474e+03 1.233976141300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -100.712763 -18.747808 -9.984207 -9.982285 -9.950143 -9.946282 -9.935998 -9.935343 -9.933675 -9.929670 -9.922529 -9.916510 -9.914447 -9.907738 -9.191763 -7.017533 -7.003796 -7.003450 -0.939456 -0.825649 -0.789558 -0.765758 -0.721105 -0.694100 -0.675355 -0.666225 -0.592638 -0.576689 -0.549197 -0.529230 -0.487031 -0.470632 -0.443604 -0.438182 -0.427369 -0.404845 -0.399903 -0.398728 -0.390222 -0.376379 -0.367073 -0.358007 -0.347291 -0.340567 -0.335375 -0.309938 -0.308855 -0.301785 -0.299780 -0.278850 -0.270861 -0.240426 -0.224060 -0.195429 -0.112121 -0.061879 -0.045259 -0.025939 0.010757 0.074320 0.077370 0.085846 0.099477 0.107814 0.114431 0.126044 0.132231 0.142697 0.145976 0.156246 0.163704 0.169535 0.171294 0.183663 0.195339 0.204595 0.209275 0.220217 0.233109 0.246954 0.255144 0.260830 0.271139 0.275478 0.287696 0.293569 0.310168 0.312913 0.321170 0.333268 0.339907 0.346822 0.356322 0.362822 0.364368 0.373097 0.380133 0.382800 0.390191 0.394033 0.401568 0.410229 0.444778 0.450010 0.457851 0.464359 0.475839 0.497381 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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 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 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 C 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 0.74383 1.22402 0.97467 1.01023 1.08808 0.93102 1.79383 1.79187 1.80179 0.22800 0.22817 0.22792 0.80986 0.78461 0.90531 0.79023 0.75924 0.96773 1.13256 0.85913 0.97732 0.87053 1.22257 1.18345 0.95188 0.35243 0.32612 0.35204 1.17424 0.81418 0.72037 0.67337 0.89509 0.86961 0.91764 0.13246 0.13525 0.20141 1.17428 0.81425 0.72079 0.64278 0.84315 0.91594 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0.51080 0.22699 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H -0.060403 -0.228031 -0.533626 -0.432372 0.351221 -0.497657 -0.470608 0.161627 0.337197 -0.319295 -0.372804 -0.121676 -0.217847 -0.245209 0.240531 0.227842 0.221432 0.215473 0.228810 0.251384 0.250341 0.271023 0.242815 0.237630 0.262201 0.00000 -7.74397887e-01 6.32461588e-01 -4.29407658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9683 1.6076 -1.0914 2.7658 -104.2908 -85.2285 -90.9776 20.1181 -1.4355 2.3954 -10.7918 8.2705 2.5214 20.1181 -1.4355 2.3954 9.6518 -47.6999 1.4775 8.2422 7.8073 -18.8814 34.7779 -11.0654 -5.3028 3.2702 -4712.3784 -984.1312 -186.5038 466.4705 5.4046 187.6582 4.6630 44.0002 -15.0213 -959.4691 -788.9043 -205.6926 24.7195 15.2368 42.9125 0 -998.3524459 4.018E-9 6.303E-5 -8.0234752,6.1488862,1.8745891,14.9573296,-1.0672411,1.7808922 C01 [X(C12H11Cl1O1)] -0.7743979 0.6324616 -0.4294077 @ 0.000100774 -0.000129615 -0.000031262 0.000024940 0.000001329 0.000038163 0.000063976 0.000003933 -0.000049046 0.000021541 0.000001173 -0.000029305 0.000050269 0.000082414 0.000171923 -0.000047208 0.000068555 -0.000015922 0.000049068 -0.000052710 0.000031379 0.000006267 -0.000032822 -0.000036692 -0.000115995 0.000113065 -0.000114195 0.000003090 -0.000108517 0.000021087 -0.000005182 -0.000125508 -0.000013491 -0.000219596 0.000204019 0.000066139 -0.000038639 0.000026112 0.000011849 0.000147672 -0.000048775 -0.000040557 0.000036347 0.000024298 -0.000032196 -0.000024721 -0.000026049 -0.000031875 -0.000008607 0.000001550 0.000021167 0.000018995 -0.000001487 0.000004906 -0.000003327 -0.000018146 0.000004144 -0.000005899 0.000007397 -0.000017814 0.000008406 0.000020355 -0.000043114 -0.000029867 -0.000039731 0.000014678 -0.000008902 0.000028431 0.000045499 -0.000009508 0.000002378 0.000015636 -0.000013892 -0.000001651 0.000008899 195.58079999999995 AuxInfo=1/0/N:13,4,11,3,14,6,10,7,9,5,12,8,1,2/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25ClO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s5;s9;s9;s1s10;s11;s12s13;s3;s3;s4;s4;s6;s6;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000230830 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58079999999995 0 1 AuxInfo=1/0/N:13,4,11,3,14,6,10,7,9,5,12,8,1,2/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25ClO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s5;s9;s9;s1s10;s11;s12s13;s3;s3;s4;s4;s6;s6;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19365.inp" -scrdir="/scratch/" chk=000230830-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230830 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000248 0.000080 0.013209 0.005943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.275847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.8338034858 170 392 170 54 54 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 25 25 25 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 0 195.58079999999995 AuxInfo=1/0/N:13,4,11,3,14,6,10,7,9,5,12,8,1,2/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25ClO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s5;s9;s9;s1s10;s11;s12s13;s3;s3;s4;s4;s6;s6;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.873887 0.000000 5.468528 4.234575 0.000000 6.981959 3.690781 1.544820 0.000000 5.301725 3.658710 1.526607 2.552908 0.000000 7.898509 2.450293 2.549312 1.543425 2.953747 0.000000 6.525630 2.392588 2.515627 2.864107 1.377733 2.567877 0.000000 7.774343 1.270400 2.964423 2.541191 2.520046 1.529260 1.478087 0.000000 4.120741 4.894042 2.590630 3.897768 1.488318 4.439952 2.502146 3.886627 0.000000 2.785825 6.115316 2.966915 4.480348 2.522479 5.261085 3.756715 5.013603 1.424792 0.000000 4.621329 5.220880 3.886768 5.003342 2.547261 5.366129 2.999984 4.471179 1.425505 2.445190 0.000000 1.826341 7.305109 4.360737 5.861148 3.808363 6.640542 4.924858 6.278533 2.447427 1.404678 2.795022 0.000000 4.103560 6.593743 5.034522 6.273700 3.837630 6.732405 4.394523 5.870192 2.465670 2.822280 1.408332 2.417188 0.000000 2.793997 7.545054 5.249955 6.660312 4.355792 7.304516 5.217590 6.673085 2.867594 2.464738 2.456373 1.407131 1.415703 0.000000 4.956896 5.203341 1.105892 2.182897 2.168028 3.503013 3.358357 3.946290 2.718321 2.740321 4.007454 4.019870 4.969247 4.997757 0.000000 5.310916 4.664597 1.111741 2.181716 2.160976 2.874829 3.082684 3.435925 3.021119 3.068986 4.401236 4.436513 5.443443 5.480081 1.774329 0.000000 7.316973 3.852699 2.175572 1.107476 2.874181 2.176085 3.094872 2.836644 4.102502 4.806208 5.019669 6.107921 6.282475 6.773483 2.463718 3.087022 0.000000 7.337215 4.572351 2.183063 1.105737 3.499829 2.187689 3.928560 3.497830 4.741888 5.076839 5.950368 6.445488 7.153357 7.388826 2.545472 2.464466 1.779968 0.000000 7.903541 2.933441 2.840620 2.186503 3.340219 1.110629 3.058225 2.144091 4.748350 5.401786 5.773844 6.778627 7.085142 7.541550 3.862221 2.720419 3.095498 2.506472 0.000000 8.948381 2.601515 3.523121 2.212062 3.965468 1.103810 3.439229 2.151536 5.451427 6.310609 6.294975 7.686762 7.682422 8.317827 4.362763 3.888222 2.517630 2.573655 1.777659 0.000000 6.782869 2.587181 3.529441 3.946388 2.163690 3.533113 1.096414 2.175561 2.751282 4.116315 2.717152 5.066747 4.041534 5.074172 4.279725 4.046545 4.071120 5.020229 3.974854 4.296873 0.000000 2.888604 6.300137 2.617024 4.142261 2.750694 5.044355 4.075326 5.110432 2.195713 1.093038 3.447160 2.162187 3.914935 3.442152 2.297423 2.450266 4.620688 4.527266 5.060358 6.087968 4.656450 0.000000 5.715183 4.636326 4.234629 5.074520 2.774002 5.220211 2.721506 4.100508 2.186521 3.441296 1.094289 3.888877 2.164651 3.439789 4.507017 4.865119 4.975128 6.114458 5.737361 6.038127 2.143920 4.362556 0.000000 4.965600 7.081013 6.002798 7.147951 4.717617 7.513514 5.061939 6.509225 3.454966 3.917186 2.172435 3.411176 1.094980 2.171922 5.967054 6.462749 7.074124 8.078879 7.916035 8.410459 4.516979 5.009841 2.488397 0.000000 2.928443 8.595479 6.309837 7.732321 5.449195 8.397078 6.290662 7.752816 3.961057 3.452623 3.452373 2.180567 2.193031 1.093506 5.997840 6.502894 7.827931 8.433479 8.618478 9.411075 6.087344 4.336971 4.347632 2.518956 0.000000 C12H11ClO 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 0 195.58079999999995 AuxInfo=1/0/N:13,4,11,3,14,6,10,7,9,5,12,8,1,2/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25ClO1CCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s5;s9;s9;s1s10;s11;s12s13;s3;s3;s4;s4;s6;s6;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3578672 0.2806252 0.2393633 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= 6105 NPrTT= 30707 LenC2= 5535 LenP2D= 18720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.18D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -998.098229196268 -997.369837328843 0.728391867425 -998.037557032951 -0.667719704108 -998.330562270556 -0.293005237605 -998.336547868017 -0.005985597461 -998.351554687385 -0.015006819368 -998.352072728382 -0.000518040997 -998.352283845740 -0.000211117358 -998.352338041858 -0.000054196118 -998.352378367050 -0.000040325192 -998.352390962117 -0.000012595067 -998.352393353972 -0.000002391856 -998.352426278270 -0.000032924297 -998.352426304201 -0.000000025931 -998.352426346930 -0.000000042730 -998.352426428042 -0.000000081112 -998.352426466160 -0.000000038118 -998.352426467055 -0.000000000894 -998.352426467105 -0.000000000050 -998.352426467124 -0.000000000020 -998.352426467 20 9.942979605522e+02 -4.108460253972e+03 1.233976063467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 7.00D+02 2.11D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.67D+02 2.58D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 7.24D-01 1.21D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 4.22D-04 1.68D-03. 53 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 6.15D-08 2.34D-05. 7 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 9.56D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.95D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.232 9.399 141.950 -5.378 4.238 70.992 462.117 65.608 287.125 -21.006 10.955 115.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113S 2017-12-14T14:29:02.000+01:00 -100.71276 -18.74781 -9.98421 -9.98228 -9.95015 -9.94628 -9.93600 -9.93534 -9.93367 -9.92967 -9.92253 -9.91652 -9.91444 -9.90774 -9.19176 -7.01754 -7.00380 -7.00345 -0.93946 -0.82565 -0.78956 -0.76576 -0.72111 -0.69410 -0.67536 -0.66623 -0.59264 -0.57669 -0.54920 -0.52923 -0.48703 -0.47063 -0.44360 -0.43818 -0.42737 -0.40485 -0.39990 -0.39873 -0.39022 -0.37638 -0.36707 -0.35801 -0.34729 -0.34057 -0.33538 -0.30994 -0.30886 -0.30179 -0.29978 -0.27885 -0.27086 -0.24043 -0.22406 -0.19543 -0.11212 -0.06188 -0.04526 -0.02594 0.01076 0.07433 0.07737 0.08585 0.09948 0.10782 0.11443 0.12604 0.13223 0.14269 0.14597 0.15625 0.16371 0.16954 0.17129 0.18365 0.19533 0.20459 0.20927 0.22022 0.23311 0.24693 0.25514 0.26083 0.27114 0.27547 0.28769 0.29357 0.31018 0.31292 0.32115 0.33326 0.33991 0.34683 0.35632 0.36284 0.36438 0.37310 0.38012 0.38280 0.39019 0.39405 0.40157 0.41023 0.44478 0.45001 0.45786 0.46436 0.47583 0.49736 0.50416 0.50838 0.52825 0.53707 0.55796 0.56681 0.58784 0.60194 0.61370 0.63391 0.65505 0.65751 0.67579 0.68422 0.74873 0.75634 0.77423 0.81332 0.83640 0.86983 0.87088 0.88490 0.91456 0.93243 0.93998 0.95390 0.98022 0.98871 1.01337 1.02853 1.09780 1.10235 1.12142 1.14472 1.15256 1.19332 1.20869 1.24467 1.29815 1.32674 1.34276 1.38702 1.44800 1.68645 5.86587 5.89792 5.90193 8.81083 22.26944 22.44244 22.51370 22.52332 22.56429 22.60566 22.62773 22.64678 22.67342 22.67862 22.72785 22.76227 41.55639 217.71376 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 Cl O C C C C C C C C C C C C H H H H H H H H H H H -0.060418 -0.228036 -0.533619 -0.432246 0.351093 -0.497765 -0.470558 0.161650 0.337266 -0.319241 -0.372821 -0.121628 -0.217845 -0.245234 0.240518 0.227831 0.221399 0.215450 0.228824 0.251396 0.250332 0.271015 0.242801 0.237627 0.262209 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 C C C C C C C C C C C C -0.060418 -0.228036 -0.065270 0.004604 0.351093 -0.017545 -0.220226 0.161650 0.337266 -0.048227 -0.130020 -0.121628 0.019782 0.016975 0.00000 -8.14801144e-01 -5.54471679e-01 4.60946882e-01 2.35231565e+02 9.39928969e+00 1.41950227e+02 -5.37809062e+00 4.23824121e+00 7.09923909e+01 -5.7895 -0.0025 0.0010 0.0018 1.7672 3.7848 35.2499 72.1093 101.3195 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 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 35.2231 72.0973 101.3182 114.9464 179.0740 193.8318 226.6714 249.5944 301.1018 361.9292 399.0922 416.9170 441.1540 470.3421 483.2809 505.2636 584.2838 605.8270 644.1279 688.7031 693.8123 756.3565 791.6935 833.3359 856.0606 883.2029 901.4546 909.3594 915.1070 960.3661 979.8961 980.8842 990.7371 1056.4381 1077.7143 1083.6490 1099.0007 1134.6963 1184.5073 1187.2740 1239.6575 1249.5996 1270.3545 1291.9288 1303.6957 1318.4771 1343.1827 1364.9282 1376.2370 1412.0651 1438.5096 1455.3143 1472.6099 1475.2673 1561.7846 1576.8534 1600.4070 1612.5873 2951.7948 2970.7519 2993.0816 3033.5433 3053.9987 3068.3266 3138.0339 3143.5382 3161.8008 3172.1523 3178.4167 6.4317 3.6514 6.5571 3.2619 5.4246 5.5916 4.8965 2.0404 5.2815 5.3283 7.0982 2.9672 2.9598 3.8444 4.0559 3.6050 3.2637 4.0364 5.6894 2.0687 4.8962 2.4579 1.4443 2.7145 1.8871 1.8062 1.7010 1.3860 1.7870 2.2189 5.4924 1.4238 3.1287 2.0314 1.9520 1.7341 1.6599 1.1983 1.1422 1.5477 1.7656 1.5402 2.0453 1.3180 1.5265 1.5088 1.9011 1.7802 5.2770 3.0241 1.0882 1.1661 1.9438 1.1475 6.0480 9.4148 6.3891 6.9631 1.0664 1.0668 1.0617 1.0919 1.1014 1.0954 1.0905 1.0875 1.0933 1.0920 1.0983 0.0047 0.0112 0.0397 0.0254 0.1025 0.1238 0.1482 0.0749 0.2821 0.4112 0.6661 0.3039 0.3394 0.5011 0.5581 0.5422 0.6565 0.8728 1.3908 0.5781 1.3887 0.8285 0.5334 1.1107 0.8148 0.8301 0.8144 0.6753 0.8817 1.2058 3.1072 0.8071 1.8094 1.3358 1.3358 1.1998 1.1812 0.9090 0.9442 1.2854 1.5986 1.4170 1.9447 1.2961 1.5286 1.5453 2.0208 1.9541 5.8887 3.5526 1.3268 1.4551 2.4836 1.4714 8.6916 13.7926 9.6417 10.6685 5.4747 5.5469 5.6039 5.9201 6.0523 6.0764 6.3269 6.3315 6.4394 6.4738 6.5372 4.4582 0.2484 2.8345 1.2172 0.8729 0.7009 2.4409 0.7061 2.5958 3.4344 8.0151 6.7139 1.2321 1.1825 3.3390 6.5166 1.9142 0.9808 0.5677 24.7131 40.9667 6.1418 52.4443 10.9473 11.2354 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