Gaussian 09 GINC-KIMIK2027 CBGUSER 000287341 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 119.5279 0 1 AuxInfo=1/0/N:5,3,2,4,6,7,8,1/CRV:5.2,6.2/rA:19ClCCCCC2C2CHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24825.inp" -scrdir="/scratch/" chk=000287341.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 000287341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 3 4 9 10 5 11 12 6 13 14 15 16 17 7 8 18 19 1.8048 1.5345 1.5399 1.1077 1.1071 1.5263 1.1074 1.1093 1.4402 1.1162 1.1153 1.0963 1.0957 1.0961 1.208 1.4303 1.1127 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 15 15 16 1 1 1 7 7 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 7 18 19 18 19 19 112.0972 109.8572 109.9201 109.7468 109.0945 105.9354 111.6438 110.0093 109.6487 109.8535 109.8806 105.6299 112.5279 109.9223 109.4956 109.5709 109.6671 105.4111 111.048 111.7832 111.6638 107.3711 107.2637 107.4736 109.6966 106.8568 106.8571 112.0947 112.164 108.9021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 4 6 4 6 6 7 6 7 7 8 7 8 12 12 12 12 -1 -1 -2 -2 180.2227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6721 179.6433 180.917 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 8 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 15 16 17 15 16 17 15 16 17 1 18 19 1 18 19 1 18 19 179.8662 57.6342 -58.1179 -57.8355 179.9324 64.1804 58.3554 -63.8766 -179.6287 68.7093 -53.7066 -169.0576 -53.6518 -176.0676 68.5813 -169.3072 68.277 -47.0741 179.8834 -60.2296 60.2127 -57.7951 62.0919 -177.4657 58.0011 177.8881 -61.6695 -92.8511 25.5935 148.7471 29.7674 148.212 -88.6344 144.9891 -96.5663 26.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2590 LenP2D= 8939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.51D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00270 0.00315 0.00415 0.02495 0.02836 0.03269 0.03532 0.03538 0.03623 0.04579 0.04728 0.04783 0.05059 0.05511 0.05552 0.07596 0.08042 0.08310 0.08444 0.11722 0.12244 0.12327 0.12696 0.13504 0.15859 0.16006 0.16030 0.16643 0.18546 0.21364 0.21929 0.22333 0.23068 0.28988 0.29077 0.30710 0.31745 0.32127 0.32322 0.32578 0.32772 0.32867 0.33154 0.33889 0.34118 0.34133 0.34496 0.37906 0.41633 1.00863 RFO step: Lambda=-8.64982027D-07. 1 2 3 0.00241400 0.00000342 0.00000000 0.00000402 0.00000304 0.00000304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.63726 2.91900 2.94166 2.09316 2.09472 2.91722 2.09614 2.09229 2.78548 2.09595 2.09458 2.08846 2.09141 2.09097 2.33624 2.73914 2.08003 2.07964 1.97928 1.91195 1.91150 1.90573 1.88573 1.86614 1.96276 1.90616 1.90412 1.91402 1.91637 1.85737 1.98436 1.90893 1.91184 1.90077 1.89774 1.85577 1.94230 1.94101 1.93692 1.88146 1.88042 1.87900 1.95711 1.81230 1.81187 1.97082 1.96913 1.93017 3.13702 3.14458 3.13854 3.13913 -3.13758 1.01658 -1.00699 -1.00376 -3.13279 1.12683 1.03781 -1.09122 -3.11478 1.09820 -1.03051 -3.05805 -1.03907 3.11540 1.08787 -3.06271 1.09176 -0.93577 -3.13712 -1.03912 1.05215 -1.01255 1.08544 -3.10647 1.02244 3.12043 -1.07148 -1.27321 0.76672 2.96991 0.85996 2.89988 -1.18010 2.87689 -1.36637 0.83683 0.00020 -0.00002 -0.00017 -0.00005 0.00010 -0.00006 -0.00005 0.00005 -0.00015 -0.00008 0.00014 -0.00001 -0.00005 -0.00003 -0.00020 -0.00018 -0.00010 0.00006 -0.00007 0.00003 0.00003 -0.00002 0.00007 -0.00002 -0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00008 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00007 0.00001 0.00006 -0.00004 0.00012 -0.00009 -0.00002 -0.00005 -0.00006 0.00007 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 0.00003 -0.00003 0.00000 0.00006 -0.00003 0.00000 0.00006 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00009 0.00001 -0.00001 0.00003 -0.00005 -0.00007 0.00006 -0.00002 -0.00004 0.00208 -0.00012 -0.00046 -0.00004 0.00017 -0.00026 -0.00005 0.00010 -0.00055 0.00000 0.00028 0.00000 -0.00009 -0.00005 -0.00011 -0.00069 -0.00017 0.00010 -0.00052 -0.00005 0.00030 -0.00022 0.00070 -0.00019 0.00020 -0.00016 0.00033 -0.00002 0.00000 -0.00038 0.00046 -0.00077 0.00056 -0.00046 0.00092 -0.00080 0.00006 0.00001 0.00022 -0.00016 -0.00014 0.00000 0.00017 -0.00113 0.00024 -0.00036 0.00129 -0.00037 -0.00009 -0.00077 -0.00080 -0.00045 -0.00011 -0.00010 0.00026 -0.00079 -0.00079 -0.00042 -0.00088 -0.00087 -0.00051 0.00096 0.00180 0.00289 0.00154 0.00239 0.00347 0.00150 0.00235 0.00343 0.00030 0.00014 0.00029 0.00022 0.00006 0.00021 -0.00025 -0.00041 -0.00026 -0.01921 -0.02118 -0.02094 -0.02016 -0.02213 -0.02190 -0.02052 -0.02249 -0.02225 -0.00032 0.00004 -0.00007 -0.00008 0.00007 0.00007 -0.00006 0.00003 -0.00002 -0.00010 0.00012 -0.00003 -0.00008 -0.00008 -0.00012 -0.00006 -0.00005 0.00001 0.00016 -0.00020 0.00015 -0.00027 0.00025 -0.00009 -0.00004 0.00001 0.00016 -0.00002 -0.00004 -0.00006 -0.00040 -0.00017 -0.00005 0.00016 0.00033 0.00017 0.00006 -0.00003 -0.00001 -0.00003 -0.00004 0.00004 -0.00061 0.00024 0.00030 0.00009 0.00015 -0.00017 -0.00067 -0.00072 -0.00034 0.00164 0.00014 0.00018 0.00016 -0.00025 -0.00021 -0.00022 -0.00039 -0.00035 -0.00037 -0.00148 -0.00128 -0.00136 -0.00113 -0.00094 -0.00102 -0.00101 -0.00082 -0.00090 0.00038 0.00037 0.00040 0.00035 0.00034 0.00037 0.00024 0.00023 0.00026 0.01796 0.01754 0.01831 0.01710 0.01668 0.01745 0.01784 0.01742 0.01819 0.00176 -0.00008 -0.00052 -0.00012 0.00024 -0.00019 -0.00011 0.00014 -0.00057 -0.00010 0.00040 -0.00004 -0.00017 -0.00013 -0.00023 -0.00075 -0.00022 0.00010 -0.00035 -0.00025 0.00045 -0.00049 0.00095 -0.00028 0.00016 -0.00015 0.00048 -0.00004 -0.00004 -0.00044 0.00006 -0.00094 0.00052 -0.00030 0.00125 -0.00063 0.00013 -0.00002 0.00022 -0.00019 -0.00019 0.00004 -0.00042 -0.00089 0.00055 -0.00027 0.00144 -0.00055 -0.00076 -0.00149 -0.00114 0.00118 0.00003 0.00008 0.00042 -0.00104 -0.00099 -0.00065 -0.00127 -0.00122 -0.00087 -0.00052 0.00052 0.00152 0.00041 0.00145 0.00245 0.00049 0.00153 0.00253 0.00068 0.00051 0.00069 0.00057 0.00040 0.00058 -0.00001 -0.00018 0.00000 -0.00125 -0.00365 -0.00263 -0.00306 -0.00546 -0.00444 -0.00268 -0.00507 -0.00406 3.63902 2.91892 2.94114 2.09304 2.09496 2.91703 2.09603 2.09243 2.78492 2.09585 2.09499 2.08842 2.09124 2.09084 2.33601 2.73840 2.07981 2.07974 1.97892 1.91170 1.91195 1.90523 1.88668 1.86586 1.96292 1.90600 1.90460 1.91398 1.91633 1.85693 1.98442 1.90799 1.91236 1.90047 1.89899 1.85514 1.94242 1.94099 1.93713 1.88127 1.88023 1.87904 1.95669 1.81141 1.81241 1.97055 1.97057 1.92961 3.13626 3.14309 3.13740 3.14031 -3.13755 1.01665 -1.00657 -1.00480 -3.13378 1.12618 1.03655 -1.09244 -3.11566 1.09768 -1.02999 -3.05653 -1.03866 3.11685 1.09032 -3.06222 1.09330 -0.93324 -3.13643 -1.03861 1.05284 -1.01198 1.08584 -3.10590 1.02243 3.12025 -1.07149 -1.27446 0.76307 2.96729 0.85689 2.89443 -1.18454 2.87421 -1.37144 0.83277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000063 0.008635 0.002415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.346013e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 3 4 9 10 5 11 12 6 13 14 15 16 17 7 8 18 19 1.9248 1.5447 1.5567 1.1077 1.1085 1.5437 1.1092 1.1072 1.474 1.1091 1.1084 1.1052 1.1067 1.1065 1.2363 1.4495 1.1007 1.1005 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 15 15 16 1 1 1 7 7 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 7 18 19 18 19 19 113.4042 109.5466 109.521 109.1901 108.0445 106.9221 112.4579 109.2147 109.0982 109.6653 109.8001 106.4197 113.6953 109.3738 109.5405 108.9063 108.7324 106.328 111.2854 111.2115 110.9772 107.7996 107.7401 107.6588 112.1343 103.8369 103.8123 112.9198 112.8227 110.5904 -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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A31 A32 A33 4 6 4 6 7 6 7 8 7 12 12 12 -1 -1 -2 179.7379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 180.171 179.8253 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 5 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 15 16 17 15 16 17 15 16 17 1 18 19 1 18 19 1 18 -179.7699 58.2457 -57.6962 -57.5112 -179.4956 64.5625 59.4624 -62.5221 -178.4639 62.9222 -59.044 -175.2134 -59.5344 178.4995 62.3301 -175.4804 62.5535 -53.6159 -179.7435 -59.5374 60.2836 -58.015 62.1911 -177.9879 58.5814 178.7875 -61.3915 -72.9497 43.9296 170.1635 49.2719 166.1512 -67.6149 164.8335 -78.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:5,3,2,4,6,7,8,1/CRV:5.2,6.2/rA:19ClCCCCC2C2CHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.735918 0.000000 5.501080 1.534494 0.000000 4.975989 1.539939 2.550279 0.000000 6.695947 2.532189 1.526306 3.906649 0.000000 3.656415 2.478886 3.088836 1.440164 4.472478 0.000000 2.653942 3.536667 3.912657 2.648124 5.215316 1.207977 0.000000 1.804846 4.881263 5.086805 4.078389 6.282442 2.638226 1.430316 0.000000 5.852087 1.107685 2.176317 2.179681 2.764712 2.700649 3.550958 4.767193 0.000000 6.787297 1.107065 2.176659 2.170802 2.769553 3.408886 4.539770 5.919860 1.768026 0.000000 5.701632 2.178090 1.107449 2.782573 2.168908 3.464774 4.337621 5.529698 3.095022 2.541522 0.000000 4.543536 2.174850 1.109303 2.781505 2.170646 2.762412 3.281181 4.267105 2.538555 3.093415 1.766060 0.000000 5.136660 2.188299 2.755716 1.116181 4.185968 2.096868 3.202227 4.574175 3.104165 2.567577 2.522947 3.059094 0.000000 5.695872 2.182154 3.501339 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1.22712 -0.47659 -0.22027 0.32825 0.23354 -0.26680 -0.81517 -0.09629 -0.54380 0.99846 0.63001 -0.04856 -0.01538 -0.67964 0.11767 1.45200 0.33392 0.58023 0.10563 0.32297 -0.01241 -0.35847 -0.19100 0.06660 0.04075 0.11600 0.23944 -0.39741 0.63517 0.23091 -1.01518 -1.30175 -0.43378 -0.53446 -0.45950 0.41446 0.49000 0.14482 -1.11603 2.03838 -0.10157 0.22788 0.06296 0.01733 -1.23458 -0.10486 0.59763 -0.17254 0.10399 -0.21324 -0.02543 -0.02531 0.11291 -0.09138 0.02948 -0.07674 -0.04009 -0.02343 -0.01549 0.10795 0.02416 0.00000 -0.00011 -0.00007 -0.00033 -0.00008 -0.00005 -0.00002 -0.00006 -0.00009 0.00000 -0.00006 0.00015 0.05623 -0.00303 0.01577 -0.04361 0.08931 0.04707 0.01859 -0.10701 -0.10799 0.18269 0.01200 0.03678 0.07239 0.00767 0.00129 -0.00814 0.01402 0.02375 -0.00750 0.07067 -0.05678 0.01158 -0.11457 0.01740 0.11302 -0.06061 -0.01523 0.01303 -0.02156 -0.04138 0.00630 0.02907 -0.02499 0.06388 -0.04471 0.00998 -0.00280 -0.05282 -0.02288 -0.03234 0.05096 -0.01908 -0.02144 -0.02813 -0.00125 0.02119 -0.08238 -0.03275 0.00964 -0.03150 0.08198 0.01316 0.08223 -0.03018 0.03872 0.03157 -0.01226 0.05362 0.02795 0.00712 -0.07027 0.04601 0.00819 0.02985 -0.03063 -0.15870 -0.12551 0.16920 0.25466 0.00335 -0.03340 0.14640 -0.31146 -0.11102 0.17862 -0.52054 0.91262 -0.07264 -0.11357 0.00144 0.31998 0.83338 0.32182 -0.04267 -0.06095 -0.07412 -0.02013 0.00795 -0.00709 0.00573 0.01559 -0.00170 0.00178 -0.00155 -0.00023 -0.00234 -0.00490 0.00136 -0.00006 0.00285 0.00020 0.00190 -0.00135 0.00034 0.00042 0.00038 -0.00171 0.00014 0.00044 -0.00219 -0.01619 -0.00177 -0.00319 0.00352 0.02521 0.02292 0.00866 -0.04841 -0.04631 0.08384 0.01199 0.01611 0.05993 0.00990 -0.00400 -0.01010 0.00053 0.02108 -0.01359 0.07738 -0.12634 0.02724 -0.15863 0.01299 0.40966 -0.52576 -0.19946 -0.06958 -0.67370 -0.51870 -0.21494 0.37275 -0.59223 0.80063 -0.39867 0.22511 -0.15618 -1.21667 0.09948 -0.40977 0.28589 -0.06573 -0.28274 -0.24748 0.09503 0.44893 -1.14802 -0.41035 -0.01959 -0.61628 1.39882 0.27934 0.81345 -0.60283 0.12779 0.37181 -0.19986 0.31765 0.35720 0.30854 0.06441 -0.12787 -0.11570 -0.38454 0.54509 -0.56742 0.00054 -0.93171 -1.38911 -0.46304 -0.43307 -0.31734 0.36495 0.74008 -0.07996 1.13705 -2.01486 0.06356 0.03090 -0.11003 0.02901 -1.27749 -0.27538 0.54162 -0.20845 0.16814 0.21390 -0.04550 -0.01968 0.11558 -0.09814 0.02311 -0.07530 -0.03755 -0.01795 -0.01017 0.10921 0.02474 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74383 1.22404 0.97390 1.01200 1.08373 0.91902 1.80222 1.79604 1.79003 0.22768 0.22810 0.22847 0.91320 0.83581 0.76072 0.96561 0.82070 0.68980 1.17431 0.81426 0.72738 0.61071 0.88350 0.87319 0.89794 0.12680 0.07544 0.16179 1.17428 0.81430 0.72508 0.59899 0.90212 0.86860 0.89333 0.14578 0.07978 0.15097 1.17421 0.81425 0.72618 0.64725 0.86038 0.91558 0.92817 0.07929 0.16375 0.19579 1.17422 0.81435 0.72638 0.67476 0.89728 0.91043 0.91261 0.17744 0.20097 0.21071 1.17451 0.81382 0.75171 0.28615 0.94236 0.82955 0.78933 0.01511 0.13626 0.15477 1.17440 0.81386 0.73869 0.27422 0.92515 0.84161 0.83410 -0.03163 0.15985 0.21778 1.17427 0.81422 0.72523 0.83081 0.92360 0.90268 0.84497 0.16780 0.20660 0.14345 0.51270 0.28223 0.51445 0.28757 0.51459 0.29118 0.51232 0.26312 0.50338 0.26700 0.50487 0.26175 0.51481 0.26321 0.51502 0.27524 0.51467 0.27121 0.50175 0.21723 0.50154 0.21750 1.3999 1.3273 1.4388 2.4066 -55.8646 -56.0217 -57.1493 -1.4333 -6.1143 -1.6005 0.4806 0.3235 -0.8041 -1.4333 -6.1143 -1.6005 56.0149 22.0045 44.6039 23.7405 21.1788 31.7570 21.9051 5.1708 14.5185 3.4466 -2181.8121 -447.6948 -222.4047 -70.4008 -220.6483 -25.7815 -30.3692 -160.2367 -36.1976 -445.2739 -409.2679 -112.0252 -19.5930 -56.0864 -4.7919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:5,3,2,4,6,7,8,1/CRV:5.2,6.2/rA:19ClCCCCC2C2CHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.837446 0.000000 5.462525 1.544669 0.000000 5.202802 1.556660 2.592184 0.000000 6.598569 2.567277 1.543727 3.966076 0.000000 3.850874 2.537742 3.117905 1.474015 4.536282 0.000000 2.812129 3.625005 3.944657 2.710290 5.286421 1.236286 0.000000 1.924755 4.989613 5.130435 4.159776 6.364483 2.685773 1.449492 0.000000 5.965702 1.107652 2.181233 2.187147 2.792849 2.792865 3.695076 4.940653 0.000000 6.894039 1.108478 2.181517 2.172762 2.808223 3.461349 4.626324 6.028923 1.780555 0.000000 5.660220 2.178114 1.109230 2.820293 2.183113 3.462432 4.324503 5.522042 3.094045 2.525426 0.000000 4.458525 2.175092 1.107194 2.813346 2.183328 2.769909 3.284698 4.284846 2.536363 3.091568 1.774989 0.000000 5.422465 2.190625 2.832077 1.109126 4.266676 2.112426 3.245303 4.641895 3.100895 2.516470 2.606739 3.151906 0.000000 5.949127 2.192251 3.536710 1.108406 4.755108 2.109662 3.242026 4.636594 2.534062 2.460105 3.804395 3.839101 1.774813 0.000000 6.672209 3.530501 2.200713 4.785932 1.105164 5.196430 5.808175 6.749839 3.811293 3.820193 2.527058 2.531694 4.957623 5.676740 0.000000 7.569031 2.833941 2.200961 4.289504 1.106725 5.147866 6.049590 7.235761 3.149984 2.622230 2.553532 3.110876 4.488324 4.930909 1.787180 0.000000 6.705659 2.836112 2.197822 4.287052 1.106493 4.706973 5.349495 6.333140 2.608457 3.180987 3.109027 2.545720 4.827769 4.962375 1.786316 1.786650 0.000000 2.435073 5.300890 5.459946 4.697140 6.513558 3.274857 2.134305 1.100703 5.025418 6.365789 6.028918 4.574886 5.355481 5.111656 6.907978 7.429010 6.296559 0.000000 2.434579 5.748601 6.020944 4.697926 7.333689 3.272938 2.132976 1.100497 5.748637 6.723127 6.320011 5.247323 5.080731 5.014344 7.750390 8.151830 7.343503 1.809598 0.000000 2.5354507 0.5988938 0.5079486 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= 107 107 107 107 107 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2580 LenP2D= 8869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -732.668595683643 -732.723950280919 -0.055354597275 -732.835701155357 -0.111750874438 -732.829850819408 0.005850335949 -732.857709950845 -0.027859131438 -732.859577317386 -0.001867366541 -732.859589219205 -0.000011901819 -732.859590894447 -0.000001675241 -732.859678641433 -0.000087746986 -732.859678723390 -0.000000081957 -732.859678723892 -0.000000000502 -732.859678739618 -0.000000015726 -732.859678742517 -0.000000002899 -732.859678742713 -0.000000000196 -732.859678742716 -0.000000000003 -732.859678743 15 7.303937003703e+02 -2.504658610784e+03 6.521533563204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643244. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50768844e-01 5.22189965e-01 5.66063198e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013684277 -0.024128832 -0.028483769 0.004689601 0.000533674 0.001003013 -0.003583545 -0.001714467 -0.000985733 0.014381814 0.017399450 -0.004328909 0.001786857 -0.005630381 -0.001361083 0.026356691 0.014104907 -0.005229533 -0.028928136 -0.008492203 0.009801878 -0.010817772 0.012068759 0.029130076 -0.001074983 -0.000324248 -0.000315879 0.001201299 0.000174225 -0.001571886 0.000833850 0.001612039 -0.000698281 0.000470031 0.001084184 0.000865569 0.000208319 -0.001036842 0.003953740 -0.001017871 -0.003129557 -0.001237514 0.001213858 -0.005688919 -0.002602566 0.005836260 0.004020525 -0.000289082 -0.002186437 -0.000619381 0.006362184 -0.000041170 0.004189586 -0.004653090 0.004355611 -0.004422524 0.000640865 0.029130076 0.009803491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -732.866461517791 -732.867737369296 -0.001275851505 -732.867741712386 -0.000004343090 -732.867744002245 -0.000002289859 -732.867744429339 -0.000000427095 -732.867814002233 -0.000069572894 -732.867814087792 -0.000000085559 -732.867814013858 0.000000073935 -732.867814109279 -0.000000095421 -732.867814115427 -0.000000006148 -732.867814115540 -0.000000000113 -732.867814115549 -0.000000000008 -732.867814116 12 7.299577479815e+02 -2.488853071033e+03 6.445332691796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642540. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -100.680125 -9.976155 -9.928031 -9.921199 -9.915558 -9.902185 -9.890967 -9.881793 -9.158546 -6.984652 -6.970629 -6.970425 -0.766909 -0.739559 -0.695194 -0.667472 -0.621436 -0.579642 -0.523557 -0.457277 -0.429709 -0.419852 -0.405411 -0.390179 -0.381985 -0.370445 -0.343583 -0.324468 -0.302965 -0.290613 -0.283192 -0.253445 -0.250092 -0.234120 -0.230641 -0.062044 0.007552 0.045621 0.080019 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1.563568 1.149327 1.163542 1.185106 1.058448 0.998699 1.216756 1.023698 1.308503 1.232892 1.092619 0.943327 1.535106 1.037733 1.183938 1.377671 1.496190 1.571863 1.321648 1.530150 1.203480 1.279976 1.348159 1.389807 1.387735 1.310422 1.454026 1.618269 1.235782 1.657223 2.372875 2.207087 2.109405 2.135593 1.796955 1.557982 2.192733 3.037501 1.894927 2.516995 3.118641 3.035892 3.086564 3.083819 3.338559 3.250781 3.257974 3.307980 3.193832 2.922019 2.521055 2.603427 2.571980 2.615174 2.572264 3.119343 2.610677 2.598751 3.145626 2.802873 2.635938 16.521220 16.519401 16.569691 34.763325 57.383204 57.412177 57.394613 57.394915 57.381019 57.369382 57.443674 561.714711 7.299577479815D+02 PT841.500S 2018-04-15T12:47:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C H H H H H H H H H H H -0.014892 -0.345303 -0.353233 -0.504860 -0.699159 0.106439 0.051988 -0.733628 0.205072 0.197975 0.194233 0.224561 0.229618 0.233377 0.221975 0.209740 0.214124 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0.23195 -0.16081 -0.51859 0.16266 0.62916 -1.09716 -0.53491 0.03698 0.38385 -1.34679 0.39772 0.54328 -0.60465 0.26104 0.48660 -0.32022 -0.27842 -0.14713 0.47817 -0.07214 -0.15232 -0.21927 -0.41658 0.21969 -0.80973 0.04966 -1.26829 0.36581 1.01614 0.56086 0.24267 0.00544 0.65135 -0.13053 0.26335 2.32592 0.02545 -0.06547 0.18295 0.15368 -1.30438 -0.14550 0.70038 -0.14935 -0.20444 -0.20534 -0.01777 -0.01647 0.12076 -0.09857 0.02616 -0.07748 -0.03644 -0.01910 -0.00251 0.10733 0.02573 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74384 1.22402 0.97420 1.01218 1.08342 0.92761 1.80228 1.79019 1.79455 0.22803 0.22903 0.22862 0.90980 0.75541 0.81181 0.99241 0.74539 0.82496 1.17433 0.81427 0.72706 0.61708 0.87581 0.86785 0.90080 0.12388 0.07094 0.16893 1.17430 0.81431 0.72457 0.60753 0.90094 0.86094 0.89287 0.14413 0.07475 0.15412 1.17425 0.81425 0.72718 0.65285 0.84100 0.91121 0.93402 0.08053 0.15915 0.19771 1.17426 0.81438 0.72491 0.68617 0.88910 0.90276 0.90841 0.17555 0.19747 0.21424 1.17457 0.81388 0.75366 0.33661 0.92487 0.81033 0.78280 0.00620 0.14239 0.17291 1.17444 0.81393 0.74115 0.31465 0.91468 0.83125 0.82176 -0.03296 0.16202 0.20579 1.17439 0.81419 0.72918 0.82751 0.91898 0.82181 0.87279 0.16444 0.15954 0.19764 0.51271 0.28408 0.51354 0.28931 0.51367 0.29436 0.51261 0.26163 0.50617 0.26027 0.50683 0.25671 0.51094 0.26853 0.51075 0.28380 0.51060 0.27862 0.50544 0.21098 0.50527 0.21120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C H H H H H H H H H H H -0.077753 -0.340955 -0.348445 -0.492160 -0.687251 0.081789 0.053274 -0.680472 0.203210 0.197144 0.191968 0.225763 0.233560 0.236456 0.220530 0.205456 0.210776 0.283577 0.283533 0.00000 6.16141497e-01 7.94645615e-01 5.37067394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5661 2.0198 1.3651 2.8975 -55.3674 -56.8916 -57.1624 -3.1007 -5.5877 -1.8334 1.1064 -0.4179 -0.6886 -3.1007 -5.5877 -1.8334 51.9583 35.4676 39.5153 27.3458 31.1050 27.3054 20.9608 9.9014 12.2653 4.6956 -2175.2352 -540.2938 -192.5125 -132.2910 -193.4804 -70.2057 -41.2518 -143.5379 -51.4575 -473.2535 -403.8087 -122.0074 -30.1762 -48.3750 -21.0775 0 -732.8678141 8.535E-9 9.592E-5 0.8226152,-0.3106631,-0.5119521,-2.3052757,-4.1543156,-1.3631034 C01 [X(C7H11Cl1)] 0.6161415 0.7946456 0.5370674 @ 0.000018152 -0.000189581 -0.000100400 -0.000016068 0.000089595 -0.000217271 0.000010771 0.000049307 0.000063483 -0.000232966 -0.000259891 0.000205186 -0.000027078 0.000060630 0.000007718 -0.000038870 -0.000076550 -0.000127351 0.000041268 -0.000025357 0.000102601 0.000209217 0.000236780 -0.000001210 -0.000035261 0.000014418 -0.000053993 0.000108855 0.000029586 0.000076481 -0.000033623 -0.000007069 0.000038628 -0.000029056 -0.000063296 -0.000050187 0.000030980 -0.000039321 0.000082292 0.000094273 0.000153407 0.000001309 0.000014711 0.000007211 0.000006134 -0.000043442 -0.000026851 -0.000011855 0.000010716 -0.000019167 -0.000041364 0.000009038 0.000041378 -0.000091178 -0.000091618 0.000024771 0.000110979 119.5279 AuxInfo=1/0/N:5,3,2,4,6,7,8,1/CRV:5.2,6.2/rA:19ClCCCCC2C2CHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000287341 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 119.5279 0 1 AuxInfo=1/0/N:5,3,2,4,6,7,8,1/CRV:5.2,6.2/rA:19ClCCCCC2C2CHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25592.inp" -scrdir="/scratch/" chk=000287341-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 000287341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 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 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 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 (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| 0.000318 0.000109 0.092274 0.026994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.181100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 381.4942717080 110 248 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:5,3,2,4,6,7,8,1/CRV:5.2,6.2/rA:19ClCCCCC2C2CHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.837446 0.000000 5.462525 1.544669 0.000000 5.202801 1.556660 2.592184 0.000000 6.598569 2.567278 1.543727 3.966076 0.000000 3.850874 2.537741 3.117905 1.474014 4.536283 0.000000 2.812128 3.625005 3.944657 2.710291 5.286422 1.236286 0.000000 1.924754 4.989612 5.130435 4.159776 6.364483 2.685774 1.449492 0.000000 5.965702 1.107653 2.181233 2.187147 2.792849 2.792866 3.695077 4.940653 0.000000 6.894038 1.108479 2.181517 2.172762 2.808223 3.461349 4.626325 6.028924 1.780555 0.000000 5.660219 2.178114 1.109230 2.820293 2.183113 3.462432 4.324503 5.522041 3.094045 2.525426 0.000000 4.458524 2.175092 1.107194 2.813346 2.183328 2.769909 3.284698 4.284846 2.536363 3.091568 1.774988 0.000000 5.422465 2.190625 2.832077 1.109127 4.266677 2.112426 3.245304 4.641895 3.100895 2.516470 2.606738 3.151906 0.000000 5.949125 2.192250 3.536710 1.108406 4.755108 2.109661 3.242026 4.636593 2.534062 2.460106 3.804394 3.839101 1.774812 0.000000 6.672209 3.530502 2.200713 4.785932 1.105165 5.196431 5.808175 6.749838 3.811293 3.820194 2.527058 2.531694 4.957623 5.676740 0.000000 7.569031 2.833941 2.200961 4.289504 1.106725 5.147866 6.049591 7.235761 3.149984 2.622230 2.553532 3.110876 4.488325 4.930909 1.787180 0.000000 6.705658 2.836111 2.197822 4.287051 1.106493 4.706973 5.349495 6.333140 2.608457 3.180987 3.109027 2.545719 4.827769 4.962375 1.786316 1.786650 0.000000 2.435073 5.300889 5.459945 4.697139 6.513558 3.274856 2.134304 1.100703 5.025418 6.365789 6.028917 4.574886 5.355481 5.111654 6.907978 7.429010 6.296559 0.000000 2.434578 5.748600 6.020943 4.697926 7.333689 3.272938 2.132975 1.100496 5.748637 6.723127 6.320010 5.247323 5.080730 5.014344 7.750389 8.151830 7.343502 1.809598 0.000000 C7H11Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:5,3,2,4,6,7,8,1/CRV:5.2,6.2/rA:19ClCCCCC2C2CHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.5354513 0.5988939 0.5079487 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= 2775 NPrTT= 13403 LenC2= 2580 LenP2D= 8869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -732.690799195063 -732.738191861513 -0.047392666450 -732.840950980921 -0.102759119407 -732.609358274575 0.231592706346 -732.836626478493 -0.227268203918 -732.867776262668 -0.031149784175 -732.867814929766 -0.000038667098 -732.867822521762 -0.000007591996 -732.867788232211 0.000034289551 -732.867787847844 0.000000384367 -732.867788277334 -0.000000429490 -732.867788373886 -0.000000096552 -732.867788393830 -0.000000019944 -732.867788394476 -0.000000000646 -732.867788394488 -0.000000000013 -732.867788394493 -0.000000000005 -732.867788394 16 7.299579438266e+02 -2.488853558433e+03 6.445335545044e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19642724. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19635301. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.73D+02 8.33D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 9.94D+01 2.39D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 3.53D-01 7.81D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 7.61D-05 1.19D-03. 27 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 3.67D-09 7.92D-06. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 1.91D-13 5.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 258 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.927 13.234 80.407 -4.044 2.787 61.834 189.629 42.874 129.213 -14.385 6.774 101.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT367.800S 2018-04-15T12:48:46.000+02:00 -100.68010 -9.97615 -9.92803 -9.92120 -9.91556 -9.90219 -9.89097 -9.88179 -9.15853 -6.98463 -6.97061 -6.97041 -0.76690 -0.73956 -0.69519 -0.66747 -0.62143 -0.57964 -0.52356 -0.45728 -0.42971 -0.41985 -0.40541 -0.39018 -0.38198 -0.37044 -0.34358 -0.32447 -0.30297 -0.29061 -0.28319 -0.25343 -0.25009 -0.23412 -0.23064 -0.06204 0.00756 0.04563 0.08002 0.09599 0.10685 0.12016 0.13084 0.14037 0.15031 0.15508 0.16230 0.17694 0.17775 0.19154 0.20015 0.20349 0.21750 0.23147 0.24368 0.25341 0.26332 0.26971 0.27835 0.29003 0.29253 0.30245 0.33349 0.33864 0.35891 0.38217 0.40392 0.41841 0.44602 0.47322 0.48485 0.51218 0.55790 0.60607 0.61892 0.63865 0.70913 0.71915 0.74457 0.85466 0.85879 0.89572 0.92452 0.95699 0.98057 0.98734 1.00766 1.04598 1.06604 1.08562 1.09344 1.11357 1.14258 1.18693 1.20118 1.22638 1.29009 1.37422 5.90785 5.91359 5.92648 8.66997 22.33877 22.51912 22.56984 22.61230 22.64587 22.65971 22.82924 217.54518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C H H H H H H H H H H H -0.077772 -0.340946 -0.348531 -0.492090 -0.687145 0.081881 0.053269 -0.680486 0.203212 0.197138 0.191983 0.225766 0.233534 0.236440 0.220512 0.205432 0.210744 0.283548 0.283511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl C C C C C C C -0.077772 0.059404 0.069218 -0.022116 -0.050457 0.081881 0.053269 -0.113427 0.00000 7.55569671e-01 7.91749930e-01 3.19191075e-01 1.13926587e+02 1.32335818e+01 8.04073413e+01 -4.04449150e+00 2.78721441e+00 6.18336833e+01 -9.8989 -5.0347 0.0010 0.0015 0.0025 6.8827 14.6090 46.8360 71.9258 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 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 11.3589 46.7899 71.8955 114.7941 141.0663 218.4546 238.6532 271.2392 284.4814 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