Gaussian 09 GINC-KIMIK2028 CBGUSER 000263672 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 155.56 0 1 AuxInfo=1/0/N:10,9,5,6,7,8,11,2,3,4,1/E:(3,4,5,6)(8,9)/CRV:2.3,10.3/rA:26ClCCC3CCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2s5;s3;s3s7;s4;s9;s1s10;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10285.inp" -scrdir="/scratch/" chk=000263672.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 000263672 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R26 R27 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 4 5 6 12 4 7 8 13 9 6 14 15 16 17 8 18 19 20 21 10 22 11 23 24 25 26 1.7996 1.4924 1.5221 1.523 1.0996 1.4896 1.5214 1.5244 1.1031 1.3417 1.5139 1.0865 1.0888 1.0885 1.0865 1.5139 1.0872 1.0875 1.0874 1.0868 1.4987 1.0906 1.5231 1.1124 1.1125 1.1052 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 6 4 4 4 7 8 2 2 3 2 2 6 6 14 2 2 5 5 16 3 3 8 8 18 3 3 7 7 20 4 4 10 9 9 9 11 11 23 1 1 1 10 10 25 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 12 12 12 7 8 13 13 13 3 9 9 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 10 22 22 11 23 24 23 24 24 10 25 26 25 26 26 120.3391 120.7329 111.5962 117.841 117.8337 121.7306 120.4883 111.1437 117.5633 117.6971 116.1833 120.71 123.1059 119.4594 119.1303 119.9129 119.3259 110.7093 119.3721 119.4362 119.1453 119.8433 110.7545 119.1177 119.7525 119.7188 119.5246 110.5061 119.3784 119.3609 119.3221 119.7225 110.7868 124.9778 120.5312 114.4893 111.6698 109.2867 111.2729 109.2944 110.0112 105.08 109.6658 106.8015 106.9187 111.9197 112.3683 108.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 4 4 12 12 4 4 12 12 7 7 8 8 13 13 4 4 13 13 4 4 13 13 2 2 3 3 14 14 15 15 18 18 19 19 4 4 4 22 22 22 9 9 9 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 9 3 9 3 9 14 15 14 15 16 17 16 17 2 9 2 9 2 9 18 19 18 19 20 21 20 21 10 22 10 22 16 17 16 17 20 21 20 21 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 -57.5245 122.1612 -128.0297 51.656 86.9305 -93.3839 140.2504 -0.9848 -2.0666 -143.3018 0.6808 -140.9954 143.6327 1.9565 -33.2094 147.1133 -104.1695 76.1532 112.1225 -67.5548 141.1939 -0.0895 -2.0469 -143.3304 2.2981 -139.3305 143.7263 2.0978 178.9204 -1.5782 -1.4164 178.085 -141.9459 0.0236 0.3466 142.3161 -142.3424 -0.2152 -0.4513 141.6759 108.5065 -130.447 -14.8503 -71.0216 50.0249 165.6216 -73.0933 168.5677 45.6741 165.8648 47.5257 -75.3678 50.9759 -67.3632 169.7433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 4815 LenP2D= 16384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.35D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00213 0.00354 0.00459 0.01503 0.01751 0.01854 0.01946 0.02420 0.02475 0.02887 0.02935 0.02987 0.03275 0.03312 0.03363 0.03600 0.03809 0.03961 0.04231 0.05038 0.05615 0.05721 0.08450 0.09395 0.10139 0.10288 0.10386 0.10416 0.10911 0.12954 0.15229 0.15686 0.15779 0.15967 0.16021 0.16035 0.16454 0.17276 0.17759 0.21340 0.22239 0.22984 0.23716 0.25183 0.25871 0.26074 0.26875 0.28065 0.29992 0.30307 0.30699 0.31173 0.32375 0.32725 0.33094 0.33118 0.33315 0.33503 0.33712 0.34499 0.34748 0.34995 0.35008 0.35091 0.35133 0.35165 0.35204 0.35230 0.35463 0.37398 0.59463 RFO step: Lambda=-1.59900136D-07. 1 2 3 0.00248849 0.00000333 0.00000000 0.00000235 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.58735 2.84245 2.93145 2.89477 2.07375 2.85583 2.91090 2.90553 2.07629 2.57799 2.90174 2.06755 2.06772 2.06652 2.06733 2.90353 2.06729 2.06912 2.06833 2.06824 2.86027 2.07940 2.90252 2.10431 2.08267 2.08060 2.08127 2.08151 2.15965 1.98795 1.98545 2.01756 2.10610 2.14736 1.97866 1.99760 2.01235 1.98829 2.13454 2.15803 2.06469 2.03746 2.07415 2.04605 2.00818 2.07552 2.05465 2.04659 2.06371 1.98912 2.06538 2.05917 2.06791 2.04394 1.99685 2.05577 2.06655 2.04102 2.06692 1.99936 2.21258 2.06061 2.00862 1.97295 1.91940 1.94038 1.84615 1.90907 1.87091 1.94095 1.82869 1.82962 1.95808 1.96766 1.92972 -1.55203 1.51880 -2.79663 0.27420 0.87203 -2.34033 2.39460 -0.12017 -0.03043 -2.54519 0.00042 -2.52242 2.60693 0.08409 -1.03921 2.17424 -2.29481 0.91864 1.42713 -1.64261 2.42285 -0.10628 -0.03672 -2.56584 0.04020 -2.49025 2.59135 0.06089 -2.99544 0.08672 0.06844 -3.13259 -2.49140 -0.00076 0.05346 2.54410 -2.50983 -0.00308 -0.00171 2.50504 2.03567 -2.18862 -0.11931 -1.04802 1.01089 3.08020 -1.15765 3.08379 0.89147 3.02431 0.98257 -1.20975 1.01449 -1.02725 3.06361 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00009 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00008 0.00005 -0.00006 -0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00003 0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00014 0.00012 0.00002 0.00020 -0.00003 0.00006 -0.00003 0.00012 0.00000 0.00010 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00013 0.00005 -0.00003 -0.00001 0.00000 0.00011 0.00001 -0.00011 -0.00009 0.00017 0.00014 -0.00017 0.00005 0.00024 -0.00023 0.00019 0.00000 -0.00022 0.00007 0.00008 -0.00004 -0.00022 0.00004 0.00006 0.00012 -0.00007 -0.00016 0.00004 0.00005 0.00009 -0.00012 -0.00012 0.00003 0.00002 0.00007 -0.00008 -0.00004 0.00003 -0.00004 0.00003 -0.00001 0.00015 -0.00004 -0.00012 -0.00002 -0.00003 0.00007 -0.00005 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00054 0.00016 0.00056 0.00018 0.00038 0.00000 0.00011 -0.00022 0.00028 -0.00005 0.00021 -0.00015 0.00032 -0.00004 -0.00019 0.00019 -0.00014 0.00024 0.00054 0.00092 0.00042 0.00012 -0.00026 -0.00055 0.00034 0.00014 -0.00027 -0.00047 0.00004 -0.00017 -0.00036 -0.00057 0.00023 -0.00006 -0.00014 -0.00043 0.00019 0.00005 -0.00013 -0.00027 0.00041 0.00044 0.00043 0.00062 0.00065 0.00064 0.00023 0.00020 0.00018 0.00022 0.00019 0.00016 0.00016 0.00013 0.00010 -0.00015 -0.00010 -0.00002 -0.00015 0.00003 0.00018 -0.00004 -0.00005 -0.00001 -0.00004 0.00005 0.00003 -0.00001 0.00000 0.00003 0.00011 0.00002 0.00006 -0.00001 0.00000 0.00003 0.00011 0.00016 -0.00007 -0.00005 0.00003 0.00000 0.00044 0.00020 -0.00040 0.00008 -0.00005 -0.00027 -0.00007 -0.00010 -0.00004 0.00048 -0.00027 0.00003 0.00026 0.00007 0.00000 -0.00011 0.00004 0.00003 0.00015 -0.00026 0.00014 -0.00010 0.00004 0.00010 -0.00003 -0.00005 -0.00008 0.00004 -0.00015 0.00008 -0.00014 -0.00004 0.00016 0.00033 -0.00030 -0.00003 -0.00018 0.00000 -0.00004 -0.00012 0.00007 0.00030 -0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00001 -0.00194 -0.00178 -0.00230 -0.00214 -0.00176 -0.00160 0.00010 -0.00006 0.00012 -0.00005 0.00039 0.00049 -0.00025 -0.00014 -0.00249 -0.00264 -0.00240 -0.00256 -0.00311 -0.00326 0.00008 -0.00014 0.00073 0.00052 -0.00018 -0.00038 0.00037 0.00017 0.00037 0.00038 0.00052 0.00053 0.00025 0.00039 0.00018 0.00032 0.00000 0.00004 -0.00012 -0.00009 0.00281 0.00254 0.00288 0.00282 0.00254 0.00289 -0.00028 -0.00034 -0.00033 -0.00009 -0.00015 -0.00014 -0.00040 -0.00046 -0.00045 -0.00001 0.00002 0.00000 0.00005 0.00000 0.00024 -0.00007 0.00007 -0.00001 0.00005 0.00000 0.00003 0.00001 0.00001 0.00004 0.00005 0.00004 0.00004 0.00003 0.00002 0.00005 0.00011 0.00003 -0.00003 -0.00008 0.00002 0.00000 0.00055 0.00021 -0.00051 -0.00001 0.00012 -0.00013 -0.00024 -0.00004 0.00020 0.00025 -0.00008 0.00003 0.00004 0.00015 0.00008 -0.00016 -0.00018 0.00007 0.00021 -0.00015 0.00007 -0.00026 0.00008 0.00016 0.00006 -0.00016 -0.00020 0.00007 -0.00014 0.00014 -0.00021 -0.00008 0.00019 0.00029 -0.00027 -0.00003 -0.00003 -0.00005 -0.00016 -0.00015 0.00004 0.00037 -0.00006 0.00010 -0.00004 -0.00001 -0.00002 0.00003 -0.00140 -0.00162 -0.00174 -0.00196 -0.00138 -0.00160 0.00021 -0.00029 0.00039 -0.00010 0.00060 0.00034 0.00007 -0.00019 -0.00268 -0.00245 -0.00254 -0.00232 -0.00257 -0.00235 0.00049 -0.00001 0.00047 -0.00004 0.00016 -0.00024 0.00010 -0.00030 0.00041 0.00021 0.00016 -0.00004 0.00047 0.00033 0.00004 -0.00011 0.00019 0.00009 -0.00025 -0.00035 0.00322 0.00299 0.00332 0.00343 0.00319 0.00352 -0.00004 -0.00013 -0.00015 0.00013 0.00004 0.00002 -0.00024 -0.00033 -0.00035 3.58734 2.84247 2.93145 2.89482 2.07375 2.85607 2.91083 2.90560 2.07628 2.57804 2.90174 2.06758 2.06773 2.06654 2.06737 2.90359 2.06733 2.06916 2.06836 2.06825 2.86032 2.07951 2.90255 2.10429 2.08259 2.08062 2.08127 2.08206 2.15987 1.98744 1.98545 2.01768 2.10597 2.14712 1.97861 1.99779 2.01260 1.98821 2.13457 2.15807 2.06484 2.03754 2.07399 2.04587 2.00825 2.07573 2.05450 2.04666 2.06345 1.98919 2.06553 2.05923 2.06775 2.04374 1.99692 2.05563 2.06670 2.04080 2.06684 1.99955 2.21287 2.06034 2.00858 1.97292 1.91935 1.94022 1.84601 1.90911 1.87128 1.94089 1.82879 1.82958 1.95807 1.96763 1.92975 -1.55343 1.51718 -2.79837 0.27224 0.87064 -2.34193 2.39480 -0.12046 -0.03003 -2.54530 0.00103 -2.52207 2.60701 0.08391 -1.04189 2.17178 -2.29735 0.91632 1.42456 -1.64496 2.42334 -0.10629 -0.03624 -2.56588 0.04036 -2.49049 2.59144 0.06059 -2.99503 0.08692 0.06860 -3.13263 -2.49092 -0.00043 0.05350 2.54399 -2.50964 -0.00299 -0.00196 2.50469 2.03889 -2.18563 -0.11599 -1.04459 1.01408 3.08372 -1.15770 3.08366 0.89132 3.02444 0.98261 -1.20973 1.01425 -1.02758 3.06326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.008858 0.002488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.832118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 4 5 6 12 4 7 8 13 9 6 14 15 16 17 8 18 19 20 21 10 22 11 23 24 25 26 1.8983 1.5042 1.5513 1.5318 1.0974 1.5112 1.5404 1.5375 1.0987 1.3642 1.5355 1.0941 1.0942 1.0936 1.094 1.5365 1.094 1.0949 1.0945 1.0945 1.5136 1.1004 1.5359 1.1136 1.1021 1.101 1.1014 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 6 4 4 4 7 8 2 2 3 2 2 6 6 14 2 2 5 5 16 3 3 8 8 18 3 3 7 7 20 4 4 10 9 9 9 11 11 23 1 1 1 10 10 25 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 12 12 12 7 8 13 13 13 3 9 9 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 10 22 22 11 23 24 23 24 24 10 25 26 25 26 26 119.2619 123.7391 113.9014 113.7581 115.5979 120.6704 123.0346 113.3687 114.4539 115.2991 113.9206 122.3003 123.6459 118.2981 116.738 118.8399 117.2298 115.0603 118.9187 117.7226 117.2607 118.2419 113.9681 118.3373 117.9819 118.4828 117.1091 114.4111 117.7869 118.4048 116.9417 118.4259 114.5546 126.7713 118.0645 115.0852 113.0417 109.9734 111.1753 105.7767 109.3818 107.1955 111.208 104.7763 104.8295 112.1897 112.7384 110.5649 -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 = -0.0001|-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 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 5 5 6 6 12 12 4 4 12 12 4 4 12 12 7 7 8 8 13 13 4 4 13 13 4 4 13 13 2 2 3 3 14 14 15 15 18 18 19 19 4 4 4 22 22 22 9 9 9 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 9 3 9 3 9 14 15 14 15 16 17 16 17 2 9 2 9 2 9 18 19 18 19 20 21 20 21 10 22 10 22 16 17 16 17 20 21 20 21 11 23 24 11 23 24 1 25 26 1 25 26 1 25 -88.9247 87.0208 -160.235 15.7105 49.9636 -134.0909 137.2002 -6.8853 -1.7432 -145.8287 0.0243 -144.5237 149.3664 4.8183 -59.5422 124.5746 -131.4829 52.6339 81.7684 -94.1147 138.8189 -6.0891 -2.1037 -147.0118 2.3033 -142.6809 148.4732 3.489 -171.6258 4.9686 3.9213 -179.4843 -142.7465 -0.0433 3.0631 145.7663 -143.8024 -0.1764 -0.0977 143.5283 116.635 -125.3985 -6.8357 -60.0469 57.9195 176.4823 -66.3287 176.6882 51.0775 173.2802 56.2971 -69.3136 58.126 -58.8571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.56 AuxInfo=1/0/N:10,9,5,6,7,8,11,2,3,4,1/E:(3,4,5,6)(8,9)/CRV:2.3,10.3/rA:26ClCCC3CCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2s5;s3;s3s7;s4;s9;s1s10;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836517 0.000000 3.637239 2.531463 0.000000 3.656449 1.492434 1.489635 0.000000 5.194591 1.522131 3.185122 2.615180 0.000000 5.122412 1.523007 3.772321 2.621081 1.513863 0.000000 5.069695 3.043143 1.521416 2.630131 3.454030 4.417066 0.000000 4.631423 3.593940 1.524416 2.616700 4.434606 5.023582 1.513850 0.000000 3.260728 2.464302 2.490480 1.341711 3.653975 3.147757 3.810034 3.355219 0.000000 2.720849 3.883900 3.014689 2.520253 4.986872 4.594842 4.414308 3.510984 1.498686 0.000000 1.799580 4.752072 3.934531 3.494298 5.558915 5.093348 5.438860 4.686310 2.500306 1.523068 0.000000 5.755702 1.099628 3.035002 2.155136 2.255979 2.256686 3.159886 3.683470 3.030497 4.401326 5.486607 0.000000 2.868859 3.220626 1.103098 2.149716 3.541000 4.164568 2.254928 2.259172 2.881836 3.116331 3.626030 3.940140 0.000000 6.233079 2.263653 3.913140 3.510811 1.086517 2.261152 3.781325 4.971830 4.622225 5.973224 6.624452 2.570403 4.348035 0.000000 4.646918 2.261831 3.042553 2.826230 1.088793 2.256509 3.418934 4.424709 3.855108 4.987187 5.349057 3.148932 3.060237 1.789599 0.000000 4.510600 2.265052 4.029834 2.839340 2.254229 1.088459 4.962161 5.394945 3.004435 4.302961 4.494439 3.152330 4.191437 3.144359 2.577244 0.000000 6.130193 2.264205 4.724356 3.518281 2.260399 1.086535 5.224701 5.854268 3.931922 5.407303 5.948257 2.570754 5.210372 2.596382 3.146766 1.789826 0.000000 5.413939 3.865682 2.259783 3.523358 3.910896 5.090586 1.087238 2.259586 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-0.05335 -0.03817 0.01004 0.27638 0.00441 -0.04266 0.09555 0.14944 0.21104 -0.15350 0.00821 -0.27281 -0.18596 -0.00310 0.96076 0.44647 0.32945 -0.01938 0.53576 -0.37692 0.50645 -0.08873 0.03493 -0.08266 -0.00294 -0.03210 -0.10967 -0.20785 0.01501 0.00218 0.00544 0.03483 0.01645 0.01546 0.00121 0.00336 -0.00010 -0.00014 -0.00046 0.00140 0.00039 -0.00236 0.00679 0.00000 0.00374 -0.00023 0.00064 0.00064 0.00103 0.00034 0.00022 0.00049 0.00016 -0.00073 0.00010 0.00035 0.00051 0.00173 -0.01157 -0.00928 -0.00112 0.00171 -0.00773 0.02259 -0.01496 -0.00874 0.00335 0.02192 -0.02254 0.01322 0.02270 -0.03256 0.03996 -0.03402 -0.08214 -0.00325 -0.03974 0.05236 0.05993 0.05950 0.04952 0.04590 -0.01559 -0.01984 0.07885 0.04206 0.16018 0.03717 -0.00924 -0.03585 -0.14299 0.06017 0.10520 0.02390 -0.09454 -0.68417 -0.31447 0.83632 -0.42190 -0.01909 0.24057 0.39639 -0.94803 0.21720 -0.91470 -0.06453 -0.18388 -0.94755 0.21065 -0.02578 0.40550 0.57628 0.81234 0.38213 -0.24430 0.45094 0.54101 -0.25727 0.36372 -0.38115 0.39889 0.03402 0.19594 0.51785 -1.07421 -0.58236 -0.05687 -0.03755 0.29858 0.27891 -0.25338 0.37348 0.67903 0.30718 0.24833 -0.06128 -0.41738 -0.11344 0.22253 -0.11847 -0.16185 0.47455 -0.17476 0.18485 0.33537 -0.30677 0.39544 -0.35080 0.30499 0.02407 0.48516 -1.34509 0.14889 -0.09926 -0.10731 -0.84546 -0.53087 0.44697 -0.23958 0.71498 0.25647 0.09048 -2.12123 -0.72463 -0.84707 0.28689 -0.79641 0.27354 -0.18072 0.20571 -0.05462 -0.25529 -0.12676 -0.53036 -0.09156 0.41625 -0.17620 -0.04471 -0.00692 -0.01461 -0.07160 -0.10305 -0.01318 -0.06168 -0.00588 -0.00233 0.09339 0.01882 -0.02816 0.06474 -0.00129 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 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 C 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 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 0.97357 1.01233 1.07976 0.91981 1.80133 1.80293 1.78442 0.22760 0.22760 0.22873 0.90324 0.92242 0.69138 0.94041 0.97493 0.57209 1.17419 0.81422 0.73097 0.53881 0.90731 0.86101 0.89989 0.15437 0.06263 0.15372 1.17418 0.81417 0.72827 0.56886 0.90093 0.84991 0.92252 0.12735 0.02863 0.19036 1.17440 0.81394 0.75993 0.37838 0.91510 0.85870 0.81396 -0.13460 -0.09039 0.00230 1.17420 0.81441 0.73428 0.58130 0.92099 0.89242 0.88000 0.19873 0.15437 0.13574 1.17420 0.81438 0.73280 0.59660 0.93405 0.85622 0.90351 0.20868 0.11033 0.19047 1.17418 0.81437 0.73217 0.59303 0.85927 0.90458 0.93423 0.10173 0.15718 0.22124 1.17420 0.81436 0.73345 0.59135 0.89009 0.87475 0.92747 0.16514 0.14169 0.22102 1.17436 0.81402 0.74151 0.56263 0.90264 0.87849 0.83750 0.05117 0.20018 0.24605 1.17424 0.81419 0.72288 0.64232 0.87771 0.90830 0.90100 0.08699 0.15353 0.17101 1.17440 0.81413 0.73420 0.75964 0.93042 0.96069 0.72893 0.18169 0.24478 0.06446 0.51481 0.23845 0.50984 0.22587 0.51760 0.24776 0.51528 0.25321 0.51520 0.25509 0.51760 0.25178 0.51710 0.25025 0.51703 0.25679 0.51585 0.25414 0.51733 0.24257 0.52050 0.23149 0.50857 0.28216 0.50765 0.22690 0.51122 0.22546 0.51033 0.23049 -0.2082 0.1964 1.7849 1.8077 -69.8082 -74.3168 -75.7977 -0.1795 -5.1536 -2.1662 3.4993 -1.0092 -2.4901 -0.1795 -5.1536 -2.1662 45.6680 -7.3377 33.6185 10.0551 -3.7687 31.5343 27.1130 1.9726 13.8322 -0.0074 -1701.8857 -963.0842 -469.8531 6.5100 -138.0726 2.9458 5.5167 -109.4905 21.9899 -466.5169 -397.1263 -231.8503 -4.9481 -29.1428 2.8070 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 0 155.56 AuxInfo=1/0/N:10,9,5,6,7,8,11,2,3,4,1/E:(3,4,5,6)(8,9)/CRV:2.3,10.3/rA:26ClCCC3CCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2s5;s3;s3s7;s4;s9;s1s10;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844574 0.000000 4.118511 2.527792 0.000000 3.848852 1.504162 1.511238 0.000000 4.804786 1.551256 3.454896 2.636282 0.000000 5.214835 1.531847 3.956085 2.677417 1.535534 0.000000 5.636945 3.201408 1.540383 2.651702 4.288127 4.729303 0.000000 4.878527 3.828514 1.537542 2.679789 4.949237 5.259629 1.536483 0.000000 3.319268 2.513282 2.535641 1.364215 3.456495 3.104037 3.751363 3.288941 0.000000 2.841200 3.947952 3.109082 2.573749 4.795214 4.585387 4.340394 3.338976 1.513590 0.000000 1.898345 4.828645 4.198273 3.629037 5.271824 5.161927 5.603322 4.620099 2.543607 1.535947 0.000000 5.812904 1.097381 2.773685 2.191873 2.232104 2.236824 2.873474 3.864162 3.334149 4.706089 5.756302 0.000000 3.736391 3.008093 1.098723 2.192771 3.455213 4.315217 2.231858 2.239437 3.126831 3.551510 4.305296 3.366856 0.000000 5.727004 2.283118 4.075915 3.517665 1.094101 2.275015 4.633210 5.545535 4.487166 5.822427 6.327319 2.512547 3.988005 0.000000 3.956262 2.265168 3.517546 2.802208 1.094192 2.256697 4.631398 5.040624 3.404191 4.523596 4.718242 3.125099 3.256457 1.846206 0.000000 4.764832 2.272121 4.343426 2.910934 2.256549 1.093557 5.332889 5.581748 2.837505 4.196510 4.551363 3.154524 4.687180 3.149869 2.537620 0.000000 6.303880 2.258871 4.781885 3.570391 2.268139 1.093983 5.306334 6.008249 4.032905 5.533968 6.176358 2.516321 5.210346 2.580962 3.154053 1.834293 0.000000 6.189032 3.899141 2.273600 3.537307 4.725816 5.414681 1.093963 2.271721 4.709705 5.254819 6.409167 3.477475 2.515007 4.866347 5.035426 6.108887 5.951718 0.000000 6.320209 3.094762 2.270317 2.847038 4.378408 4.536523 1.094929 2.256743 3.911868 4.695013 6.067645 2.494069 3.138856 4.677040 4.940943 5.209594 4.923526 1.840024 0.000000 5.175987 4.101631 2.265182 2.887463 5.404925 5.411521 2.254472 1.094515 3.149785 3.058977 4.498630 4.147507 3.146588 6.095622 5.560205 5.620434 6.107405 3.148691 2.531334 0.000000 4.994487 4.756095 2.272198 3.574621 5.710476 6.183503 2.271478 1.094465 4.090621 3.836565 4.922112 4.827974 2.528595 6.268538 5.659344 6.473502 6.984178 2.579178 3.149660 1.841582 0.000000 3.785386 2.704127 3.516069 2.117633 3.495088 2.725303 4.641875 4.328480 1.100371 2.216756 2.871815 3.583654 4.082518 4.552170 3.514255 2.155597 3.561760 5.611157 4.629264 4.095876 5.175605 0.000000 3.798059 4.608704 3.898457 3.310871 5.615676 5.159532 4.900900 3.828994 2.163888 1.113553 2.128189 5.268171 4.505052 6.646751 5.460487 4.706853 5.996263 5.888423 5.088464 3.233901 4.356369 2.559780 0.000000 2.994955 4.228426 2.679872 2.732044 5.110815 5.153670 3.814858 2.577458 2.170419 1.102103 2.167325 4.848508 3.048395 6.048134 4.827318 4.950201 6.111874 4.631337 4.351546 2.427495 2.860475 3.122453 1.783329 0.000000 2.425297 5.857184 4.934812 4.569738 6.339481 6.253521 6.263540 5.090904 3.505331 2.201978 1.101007 6.738083 5.009406 7.380841 5.757079 5.638121 7.260091 7.036457 6.781168 4.902187 5.213767 3.873546 2.461335 2.528786 0.000000 2.426303 4.949546 4.862834 3.987816 5.276080 4.951356 6.273856 5.442282 2.778002 2.209037 1.101362 5.943897 5.018348 6.357453 4.740007 4.152909 5.905191 7.127631 6.613951 5.260281 5.871676 2.664404 2.557077 3.104038 1.810280 0.000000 1.0108004 0.6456173 0.4897666 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= 147 147 147 147 147 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 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= 4794 LenP2D= 16215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.49D-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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -849.159450779961 -849.233603095277 -0.074152315316 -849.382714023969 -0.149110928693 -849.383613106118 -0.000899082149 -849.385495053411 -0.001881947292 -849.385504651493 -0.000009598082 -849.385507476700 -0.000002825207 -849.385587085049 -0.000079608350 -849.385587190521 -0.000000105472 -849.385587194603 -0.000000004082 -849.385587376604 -0.000000182001 -849.385587388514 -0.000000011910 -849.385587388604 -0.000000000090 -849.385587388606 -0.000000000003 -849.385587389 14 8.464795168444e+02 -3.387068301120e+03 9.960292239069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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. -8.18978573e-02 7.72636231e-02 7.02233019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005716925 -0.001340324 -0.034975809 -0.000134023 0.001140602 0.005943008 -0.007102882 -0.002718264 -0.007842542 0.014903227 -0.002618558 -0.002989712 0.009052010 0.003895184 -0.010044859 -0.002767958 -0.013114891 0.008430376 0.011107725 -0.000789090 -0.005287101 -0.007947280 0.014608974 0.002400283 -0.012907874 0.000632818 0.007262375 -0.001743873 0.012775413 0.007125215 -0.017645144 -0.002466429 0.025592222 0.004553868 -0.003917020 -0.001628440 0.002652059 0.006291258 0.001630964 0.006348558 -0.001219539 0.004117603 -0.006289634 0.000568154 -0.002126568 -0.005484581 0.002356399 -0.003503428 0.007023109 -0.001173192 0.003366686 -0.002791143 0.003083502 -0.005805268 0.000987072 -0.002887920 0.006348619 0.001971682 -0.004089038 0.006209148 -0.001676286 0.003546408 -0.006517657 0.003354287 -0.006141590 0.002278052 -0.002366675 -0.003187894 -0.000841321 -0.001017712 -0.005278677 0.000095995 0.001593539 -0.000463704 0.000091315 0.000611004 0.002507418 0.000670843 0.034975809 0.007656110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -849.396638362826 -849.396716221303 -0.000077858477 -849.396716073896 0.000000147407 -849.396838829353 -0.000122755458 -849.396838963462 -0.000000134109 -849.396838943938 0.000000019524 -849.396839066558 -0.000000122620 -849.396839078335 -0.000000011777 -849.396839078629 -0.000000000294 -849.396839078624 0.000000000005 -849.396839078638 -0.000000000014 -849.396839079 11 8.459614251242e+02 -3.357228598419e+03 9.814101534640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.676468 -9.954031 -9.908452 -9.907304 -9.905807 -9.904342 -9.896862 -9.896489 -9.894854 -9.894680 -9.893517 -9.155114 -6.980727 -6.967373 -6.967154 -0.787925 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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 C 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 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 0.97383 1.01260 1.07924 0.92877 1.80170 1.80242 1.78336 0.22803 0.22801 0.22932 0.90300 0.91178 0.67125 0.97272 0.98757 0.60391 1.17424 0.81420 0.73033 0.57424 0.91988 0.84339 0.88826 0.19623 0.00976 0.14486 1.17423 0.81421 0.72858 0.55979 0.89370 0.83701 0.92109 0.13897 0.01297 0.20251 1.17445 0.81396 0.75781 0.40899 0.90424 0.86228 0.79364 -0.14138 -0.10078 0.04078 1.17427 0.81439 0.73606 0.59327 0.94902 0.87249 0.84156 0.26041 0.16501 0.09098 1.17422 0.81441 0.73137 0.59810 0.94635 0.86765 0.86695 0.23286 0.13561 0.13852 1.17424 0.81439 0.73187 0.60169 0.84168 0.89500 0.93577 0.09115 0.17759 0.24906 1.17424 0.81438 0.73079 0.61346 0.86440 0.87784 0.93268 0.12829 0.14775 0.22917 1.17440 0.81402 0.74094 0.57986 0.88877 0.88018 0.82428 0.05023 0.16370 0.24529 1.17426 0.81419 0.72436 0.64879 0.86653 0.90974 0.90362 0.08948 0.15282 0.16068 1.17451 0.81409 0.73607 0.76947 0.92357 0.95294 0.69043 0.17738 0.22554 0.09670 0.51643 0.24542 0.51353 0.22573 0.51419 0.24750 0.51159 0.24317 0.51447 0.26130 0.51404 0.25417 0.51398 0.24770 0.51340 0.26154 0.51349 0.25561 0.51376 0.25344 0.51668 0.26716 0.50699 0.28559 0.51142 0.22135 0.51179 0.22553 0.51147 0.23397 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.085387 -0.295376 -0.283059 0.485992 -0.497459 -0.506032 -0.512438 -0.512989 -0.361679 -0.444459 -0.560691 0.238147 0.260742 0.238305 0.245238 0.224233 0.231786 0.238315 0.225058 0.230899 0.232801 0.216155 0.207427 0.267230 0.262679 0.254563 0.00000 2.74479725e-02 2.24630048e-01 7.26756158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0698 0.5710 1.8472 1.9347 -69.5401 -74.5416 -76.8664 -1.4613 -7.1456 -3.2033 4.1093 -0.8922 -3.2170 -1.4613 -7.1456 -3.2033 49.6475 6.8945 35.6800 13.6125 2.8222 34.2061 25.5285 5.2338 12.7434 2.7609 -1662.7652 -1197.0774 -469.0103 -49.1979 -169.2230 -28.4509 -64.9185 -133.2174 -27.9454 -480.4559 -393.3258 -260.2093 -26.4724 -46.7656 -12.7982 0 -849.3968391 4.146E-9 4.157E-5 3.0551285,-0.6633557,-2.3917728,-1.086415,-5.3125851,-2.381542 C01 [X(C10H15Cl1)] 0.027448 0.22463 0.7267562 @ -0.000004990 -0.000002396 0.000019458 -0.000077277 -0.000081680 -0.000096776 0.000039329 0.000106954 -0.000138599 0.000078980 -0.000013571 0.000139055 0.000032126 0.000035256 0.000027829 -0.000033973 -0.000017667 0.000031933 0.000013506 -0.000058085 -0.000016222 -0.000086928 0.000052646 0.000047692 -0.000037710 0.000056743 -0.000015037 0.000006612 0.000081262 0.000054042 -0.000045363 -0.000031734 -0.000010325 -0.000006890 0.000031261 -0.000013488 -0.000009417 -0.000035693 0.000010397 0.000008530 -0.000019126 0.000003706 0.000001396 -0.000015208 0.000005779 0.000005043 -0.000011531 -0.000014024 0.000032645 0.000011388 -0.000030340 -0.000013942 0.000021944 -0.000006913 -0.000007346 0.000008095 0.000016767 0.000029213 -0.000029492 0.000010585 0.000023489 0.000001418 -0.000017102 0.000021596 -0.000030853 0.000001343 0.000010601 -0.000031854 -0.000008981 0.000013852 -0.000036373 -0.000022343 -0.000006070 0.000005168 0.000017086 0.000012989 0.000003128 0.000004476 155.56 AuxInfo=1/0/N:10,9,5,6,7,8,11,2,3,4,1/E:(3,4,5,6)(8,9)/CRV:2.3,10.3/rA:26ClCCC3CCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2s5;s3;s3s7;s4;s9;s1s10;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000263672 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.56 0 1 AuxInfo=1/0/N:10,9,5,6,7,8,11,2,3,4,1/E:(3,4,5,6)(8,9)/CRV:2.3,10.3/rA:26ClCCC3CCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2s5;s3;s3s7;s4;s9;s1s10;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11187.inp" -scrdir="/scratch/" chk=000263672-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263672 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000253 0.000070 0.099770 0.033374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.4601754305 148 336 148 46 46 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 0 155.56 AuxInfo=1/0/N:10,9,5,6,7,8,11,2,3,4,1/E:(3,4,5,6)(8,9)/CRV:2.3,10.3/rA:26ClCCC3CCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2s5;s3;s3s7;s4;s9;s1s10;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844574 0.000000 4.118510 2.527793 0.000000 3.848852 1.504162 1.511239 0.000000 4.804786 1.551257 3.454897 2.636282 0.000000 5.214835 1.531848 3.956086 2.677417 1.535534 0.000000 5.636945 3.201408 1.540383 2.651703 4.288127 4.729304 0.000000 4.878526 3.828514 1.537542 2.679790 4.949238 5.259630 1.536483 0.000000 3.319268 2.513282 2.535641 1.364215 3.456495 3.104037 3.751362 3.288941 0.000000 2.841200 3.947953 3.109082 2.573749 4.795214 4.585387 4.340393 3.338976 1.513590 0.000000 1.898345 4.828646 4.198273 3.629037 5.271824 5.161928 5.603322 4.620098 2.543607 1.535947 0.000000 5.812904 1.097381 2.773686 2.191874 2.232105 2.236824 2.873475 3.864162 3.334149 4.706090 5.756303 0.000000 3.736391 3.008093 1.098724 2.192772 3.455214 4.315218 2.231858 2.239437 3.126831 3.551511 4.305297 3.366856 0.000000 5.727004 2.283118 4.075915 3.517665 1.094101 2.275015 4.633210 5.545535 4.487166 5.822427 6.327319 2.512547 3.988005 0.000000 3.956261 2.265168 3.517546 2.802209 1.094192 2.256697 4.631399 5.040624 3.404190 4.523596 4.718241 3.125100 3.256457 1.846206 0.000000 4.764832 2.272122 4.343427 2.910934 2.256549 1.093558 5.332889 5.581748 2.837505 4.196511 4.551363 3.154524 4.687180 3.149869 2.537620 0.000000 6.303879 2.258872 4.781886 3.570391 2.268140 1.093982 5.306334 6.008250 4.032904 5.533967 6.176358 2.516321 5.210346 2.580962 3.154053 1.834293 0.000000 6.189031 3.899140 2.273600 3.537307 4.725816 5.414681 1.093963 2.271721 4.709705 5.254819 6.409167 3.477475 2.515007 4.866347 5.035426 6.108886 5.951718 0.000000 6.320208 3.094762 2.270317 2.847037 4.378408 4.536523 1.094929 2.256743 3.911867 4.695012 6.067645 2.494069 3.138856 4.677040 4.940943 5.209594 4.923526 1.840024 0.000000 5.175986 4.101631 2.265182 2.887464 5.404926 5.411522 2.254472 1.094515 3.149785 3.058977 4.498629 4.147508 3.146588 6.095622 5.560205 5.620435 6.107406 3.148691 2.531334 0.000000 4.994487 4.756095 2.272198 3.574622 5.710476 6.183503 2.271478 1.094465 4.090622 3.836565 4.922112 4.827975 2.528596 6.268538 5.659345 6.473503 6.984179 2.579178 3.149660 1.841581 0.000000 3.785385 2.704127 3.516069 2.117633 3.495088 2.725304 4.641875 4.328479 1.100371 2.216756 2.871815 3.583654 4.082518 4.552170 3.514255 2.155597 3.561760 5.611156 4.629263 4.095876 5.175605 0.000000 3.798058 4.608704 3.898456 3.310871 5.615675 5.159532 4.900900 3.828994 2.163887 1.113552 2.128188 5.268171 4.505052 6.646750 5.460486 4.706852 5.996262 5.888423 5.088463 3.233901 4.356369 2.559779 0.000000 2.994954 4.228426 2.679872 2.732045 5.110815 5.153671 3.814858 2.577457 2.170420 1.102103 2.167325 4.848509 3.048396 6.048133 4.827318 4.950201 6.111874 4.631337 4.351546 2.427495 2.860475 3.122453 1.783329 0.000000 2.425297 5.857185 4.934812 4.569738 6.339482 6.253522 6.263541 5.090904 3.505331 2.201979 1.101007 6.738084 5.009407 7.380841 5.757079 5.638121 7.260091 7.036458 6.781168 4.902187 5.213767 3.873546 2.461335 2.528786 0.000000 2.426302 4.949547 4.862834 3.987816 5.276080 4.951356 6.273856 5.442282 2.778002 2.209037 1.101362 5.943898 5.018349 6.357452 4.740006 4.152909 5.905190 7.127631 6.613950 5.260281 5.871676 2.664404 2.557077 3.104039 1.810280 0.000000 C10H15Cl 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 0 155.56 AuxInfo=1/0/N:10,9,5,6,7,8,11,2,3,4,1/E:(3,4,5,6)(8,9)/CRV:2.3,10.3/rA:26ClCCC3CCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2s5;s3;s3s7;s4;s9;s1s10;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0108003 0.6456174 0.4897666 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= 4794 LenP2D= 16215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.49D-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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -849.188704117494 -849.256648007364 -0.067943889870 -849.392740273581 -0.136092266217 -849.391198167370 0.001542106211 -849.395879402465 -0.004681235095 -849.396878002610 -0.000998600144 -849.396905622072 -0.000027619462 -849.396780811422 0.000124810649 -849.396781080641 -0.000000269219 -849.396781096475 -0.000000015834 -849.396781196213 -0.000000099738 -849.396781212993 -0.000000016780 -849.396781213524 -0.000000000531 -849.396781213557 -0.000000000033 -849.396781213566 -0.000000000009 -849.396781214 15 8.459616494772e+02 -3.357228784465e+03 9.814101783436e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 5.79D-15 1.23D-09 XBig12= 1.40D+02 5.91D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 3.11D+01 1.50D+00. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 7.75D-02 2.82D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 1.77D-05 3.86D-04. 38 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 1.80D-09 3.68D-06. 3 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 6.44D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.626 -2.697 111.070 -12.142 1.351 104.684 190.090 -0.678 165.378 -30.798 5.475 196.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT981.900S Tue Mar 6 11:29:53 2018 -100.67646 -9.95403 -9.90845 -9.90730 -9.90580 -9.90434 -9.89686 -9.89649 -9.89485 -9.89468 -9.89352 -9.15511 -6.98072 -6.96737 -6.96715 -0.78792 -0.76904 -0.76455 -0.70549 -0.65694 -0.58270 -0.54091 -0.53566 -0.52573 -0.52247 -0.46727 -0.44568 -0.43076 -0.42379 -0.41519 -0.39822 -0.38020 -0.36533 -0.33719 -0.33423 -0.31817 -0.31687 -0.31021 -0.29718 -0.27178 -0.26076 -0.24818 -0.24476 -0.24299 -0.23984 -0.19859 -0.02330 -0.01631 0.07560 0.08231 0.08730 0.09677 0.09962 0.10454 0.11113 0.11343 0.12266 0.12935 0.13953 0.14862 0.16012 0.16656 0.17516 0.17585 0.20444 0.21325 0.22496 0.23199 0.23682 0.24463 0.25268 0.26378 0.26806 0.27886 0.28368 0.28714 0.28982 0.29998 0.30584 0.31703 0.33108 0.33551 0.34028 0.34442 0.35600 0.37745 0.38351 0.39417 0.41055 0.42812 0.43246 0.43435 0.44446 0.45041 0.48442 0.49551 0.51480 0.52385 0.53443 0.57998 0.59387 0.62331 0.63325 0.70829 0.72234 0.74717 0.77870 0.78462 0.85843 0.88476 0.91171 0.91910 0.93050 0.94481 0.96793 0.98971 1.02364 1.04522 1.08082 1.08976 1.10200 1.12741 1.14008 1.15637 1.17696 1.19267 1.23177 1.23764 1.26842 1.31870 1.32544 1.36254 1.39510 5.91554 5.92746 5.93559 8.66362 22.38693 22.50547 22.52960 22.55266 22.62207 22.62418 22.64296 22.65342 22.66749 22.74866 217.53662 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 C C C C C C C C C C H H H H H H H H H H H H H H H -0.085419 -0.295089 -0.283043 0.486018 -0.497603 -0.506053 -0.512420 -0.512999 -0.361768 -0.444226 -0.560772 0.238102 0.260707 0.238307 0.245273 0.224219 0.231803 0.238321 0.225018 0.230894 0.232790 0.216148 0.207372 0.267165 0.262689 0.254566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C C C C C -0.085419 -0.056987 -0.022335 0.486018 -0.014024 -0.050031 -0.049082 -0.049316 -0.145620 0.030311 -0.043516 0.00000 1.79002406e-01 2.60226141e-01 6.92774458e-01 1.19626267e+02 -2.69728492e+00 1.11069651e+02 -1.21418181e+01 1.35113062e+00 1.04684077e+02 -15.5028 -13.4368 -7.4534 -0.0023 -0.0009 0.0016 19.5967 44.1088 49.7559 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 17.5825 43.7925 49.7117 64.8007 123.4496 162.6179 170.6135 223.1507 273.2129 299.7912 337.0406 435.7785 451.1289 506.2241 592.9837 625.8279 701.9507 778.5420 793.8724 809.3722 817.1094 833.6042 840.2673 857.6273 888.6768 921.7076 931.2713 934.6074 1003.3352 1035.5588 1042.8461 1048.9734 1056.1857 1065.6878 1069.8727 1095.7886 1098.6074 1101.1942 1147.7170 1167.5198 1169.8309 1176.6796 1191.3696 1202.3610 1233.7529 1292.0353 1298.5957 1332.3369 1354.1477 1399.5527 1439.6914 1440.9091 1446.1243 1446.2158 1466.8087 1469.1813 1677.5589 2939.8115 3044.4197 3071.2762 3082.6814 3089.2696 3091.4205 3093.4270 3096.7717 3100.4821 3106.3043 3128.3683 3186.8341 3191.7193 3205.7167 3210.5545 4.6264 4.1833 3.3522 2.6582 3.0918 2.6929 3.4738 2.6948 3.1568 3.5319 2.6261 2.6674 2.5643 2.8124 4.9998 2.8700 2.2496 1.1497 1.1381 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