Gaussian 09 GINC-KIMIK2028 CBGUSER 000101842 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.23519999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,5,6,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:18ClClClClClClClCCCCCCHHHHH/rB:;;;;;;s1s2;s3s8;s4s8;s5s9;s6s10;s7s11s12;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27307.inp" -scrdir="/scratch/" chk=000101842.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 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 (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 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 8 8 9 10 11 12 13 9 10 11 14 12 15 13 16 13 17 18 1.8101 1.8114 1.8082 1.8081 1.8082 1.8081 1.8058 1.5511 1.5512 1.5426 1.098 1.5426 1.0979 1.5399 1.0963 1.5399 1.0963 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 9 3 3 3 8 8 11 4 4 4 8 8 12 5 5 5 9 9 13 6 6 6 10 10 13 7 7 7 11 11 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 9 10 9 10 10 8 11 14 11 14 14 8 12 15 12 15 15 9 13 16 13 16 16 10 13 17 13 17 17 11 12 18 12 18 18 107.4112 110.635 110.6299 109.2179 109.2152 109.6824 111.5561 110.2349 105.0548 112.5637 108.5639 108.5328 111.558 110.2425 105.0593 112.5568 108.5612 108.5288 109.8098 109.1389 105.7344 111.8722 110.1058 109.9912 109.821 109.1431 105.7229 111.8659 110.1083 109.9909 109.5394 109.544 106.0078 113.1384 109.1828 109.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 14 14 14 4 4 4 8 8 8 15 15 15 5 5 5 9 9 9 16 16 16 6 6 6 10 10 10 17 17 17 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 11 14 3 11 14 3 11 14 4 12 15 4 12 15 4 12 15 5 13 16 5 13 16 5 13 16 6 13 17 6 13 17 6 13 17 7 12 18 7 12 18 7 12 18 7 11 18 7 11 18 7 11 18 57.5244 -67.0065 172.8191 -60.5019 174.9671 54.7927 179.8376 55.3066 -64.8677 -57.5382 66.9991 -172.8378 60.4835 -174.9792 -54.816 -179.8544 -55.3171 64.846 59.8071 -178.853 -56.2204 -174.9387 -53.5988 69.0339 -54.7464 66.5935 -170.7738 -59.7752 178.876 56.2463 174.9674 53.6186 -69.0112 54.7856 -66.5632 170.807 -64.7701 172.704 50.9063 173.5033 50.9775 -70.8202 50.8054 -71.7205 166.4819 64.7491 -172.7276 -50.9275 -173.5115 -50.9881 70.8119 -50.8149 71.7084 -166.4915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 6786 NPrTT= 30171 LenC2= 5642 LenP2D= 16614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.00D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00434 0.00978 0.02063 0.02161 0.04135 0.04412 0.04502 0.04738 0.04882 0.05209 0.05320 0.05444 0.05824 0.07020 0.08032 0.08796 0.08905 0.09488 0.09548 0.11050 0.11776 0.11987 0.12051 0.16477 0.16663 0.17432 0.18152 0.19464 0.19624 0.19987 0.23685 0.25440 0.25483 0.25484 0.25516 0.25637 0.26769 0.27383 0.27589 0.28270 0.28607 0.29846 0.33905 0.33933 0.34031 0.34098 0.35053 RFO step: Lambda=-2.60872732D-07. 1 2 0.00035789 0.00000010 0.00000016 0.00000013 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 A35 A36 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 3.54257 3.52993 3.52752 3.52752 3.55491 3.55491 3.55287 2.92422 2.92422 2.91364 2.08588 2.91364 2.08588 2.91394 2.07894 2.91395 2.07894 2.08263 1.90766 1.91738 1.91738 1.90001 1.90001 1.92115 1.93964 1.91440 1.83037 1.94748 1.89387 1.93471 1.93964 1.91440 1.83037 1.94748 1.89387 1.93471 1.89370 1.88172 1.84386 1.95414 1.93416 1.95122 1.89370 1.88172 1.84386 1.95414 1.93415 1.95122 1.89339 1.89340 1.83395 1.98356 1.92643 1.92643 1.03158 -1.11122 3.03537 -1.05678 3.08361 0.94702 -3.13806 1.00234 -1.13426 -1.03157 1.11122 -3.03537 1.05678 -3.08361 -0.94702 3.13806 -1.00233 1.13426 1.11617 -3.09236 -0.90076 -3.00986 -0.93520 1.25640 -0.89688 1.17778 -2.91381 -1.11617 3.09235 0.90076 3.00986 0.93520 -1.25640 0.89688 -1.17778 2.91381 -1.22501 2.95067 0.77565 2.97646 0.86895 -1.30608 0.79426 -1.31325 2.79491 1.22501 -2.95068 -0.77565 -2.97645 -0.86895 1.30608 -0.79426 1.31324 -2.79491 0.00009 -0.00023 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00011 0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00036 -0.00019 -0.00019 -0.00014 -0.00014 -0.00018 0.00000 0.00000 0.00003 0.00004 0.00003 0.00004 -0.00005 0.00006 -0.00005 0.00006 0.00006 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00012 0.00001 0.00011 0.00005 -0.00002 -0.00003 -0.00012 0.00001 0.00011 0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00016 -0.00012 -0.00010 -0.00019 -0.00015 -0.00013 -0.00021 -0.00017 -0.00015 0.00016 0.00012 0.00010 0.00019 0.00015 0.00013 0.00021 0.00017 0.00015 0.00010 0.00010 0.00009 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00010 -0.00010 -0.00009 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00014 0.00016 0.00015 0.00012 0.00014 0.00013 0.00013 0.00015 0.00014 -0.00014 -0.00016 -0.00015 -0.00012 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 0.00037 -0.00103 -0.00015 -0.00014 0.00003 0.00003 -0.00007 0.00047 0.00047 -0.00005 0.00005 -0.00005 0.00005 0.00001 0.00002 0.00001 0.00002 0.00005 0.00007 -0.00014 -0.00014 0.00024 0.00024 -0.00024 0.00037 -0.00001 0.00005 0.00010 -0.00020 -0.00032 0.00037 -0.00001 0.00005 0.00010 -0.00020 -0.00032 -0.00030 0.00012 0.00003 -0.00001 -0.00004 0.00019 -0.00030 0.00012 0.00003 -0.00001 -0.00004 0.00019 0.00000 0.00000 -0.00002 -0.00014 0.00008 0.00008 0.00051 0.00018 0.00066 0.00037 0.00004 0.00051 0.00008 -0.00025 0.00023 -0.00051 -0.00019 -0.00066 -0.00037 -0.00005 -0.00052 -0.00008 0.00024 -0.00024 -0.00069 -0.00074 -0.00053 -0.00015 -0.00020 0.00001 -0.00056 -0.00061 -0.00040 0.00070 0.00075 0.00054 0.00017 0.00022 0.00001 0.00058 0.00063 0.00042 0.00000 0.00009 0.00002 0.00030 0.00039 0.00032 0.00022 0.00030 0.00023 -0.00001 -0.00010 -0.00003 -0.00031 -0.00040 -0.00033 -0.00023 -0.00031 -0.00024 0.00027 -0.00140 -0.00033 -0.00033 -0.00012 -0.00011 -0.00026 0.00047 0.00047 -0.00001 0.00009 -0.00002 0.00009 -0.00004 0.00008 -0.00004 0.00008 0.00011 0.00010 -0.00017 -0.00017 0.00024 0.00024 -0.00023 0.00025 0.00000 0.00017 0.00015 -0.00022 -0.00035 0.00025 0.00000 0.00017 0.00014 -0.00022 -0.00035 -0.00028 0.00011 0.00003 -0.00001 -0.00005 0.00019 -0.00028 0.00012 0.00003 -0.00001 -0.00004 0.00019 0.00001 0.00001 -0.00003 -0.00019 0.00011 0.00011 0.00035 0.00006 0.00055 0.00017 -0.00011 0.00038 -0.00013 -0.00042 0.00008 -0.00035 -0.00007 -0.00056 -0.00018 0.00010 -0.00039 0.00012 0.00041 -0.00009 -0.00059 -0.00064 -0.00043 -0.00017 -0.00021 -0.00001 -0.00059 -0.00064 -0.00044 0.00061 0.00065 0.00045 0.00018 0.00023 0.00003 0.00061 0.00066 0.00045 0.00014 0.00025 0.00017 0.00042 0.00053 0.00045 0.00034 0.00046 0.00037 -0.00015 -0.00026 -0.00017 -0.00043 -0.00054 -0.00046 -0.00035 -0.00047 -0.00038 3.54284 3.52854 3.52719 3.52719 3.55480 3.55480 3.55261 2.92469 2.92469 2.91362 2.08597 2.91362 2.08597 2.91391 2.07902 2.91391 2.07902 2.08273 1.90777 1.91721 1.91721 1.90026 1.90025 1.92092 1.93989 1.91440 1.83053 1.94763 1.89364 1.93436 1.93989 1.91440 1.83053 1.94763 1.89364 1.93436 1.89342 1.88184 1.84389 1.95413 1.93411 1.95140 1.89342 1.88184 1.84389 1.95412 1.93411 1.95141 1.89340 1.89340 1.83392 1.98337 1.92654 1.92654 1.03192 -1.11116 3.03593 -1.05661 3.08350 0.94740 -3.13818 1.00192 -1.13418 -1.03193 1.11115 -3.03593 1.05660 -3.08351 -0.94741 3.13818 -1.00193 1.13417 1.11558 -3.09300 -0.90119 -3.01002 -0.93542 1.25638 -0.89747 1.17714 -2.91425 -1.11557 3.09301 0.90121 3.01004 0.93543 -1.25637 0.89749 -1.17712 2.91426 -1.22487 2.95093 0.77581 2.97688 0.86949 -1.30563 0.79460 -1.31279 2.79528 1.22486 -2.95093 -0.77582 -2.97688 -0.86949 1.30562 -0.79461 1.31278 -2.79529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000031 0.001523 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.544638e-07 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 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 8 8 9 10 11 12 13 9 10 11 14 12 15 13 16 13 17 18 1.8746 1.868 1.8667 1.8667 1.8812 1.8812 1.8801 1.5474 1.5474 1.5418 1.1038 1.5418 1.1038 1.542 1.1001 1.542 1.1001 1.1021 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 9 3 3 3 8 8 11 4 4 4 8 8 12 5 5 5 9 9 13 6 6 6 10 10 13 7 7 7 11 11 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 9 10 9 10 10 8 11 14 11 14 14 8 12 15 12 15 15 9 13 16 13 16 16 10 13 17 13 17 17 11 12 18 12 18 18 109.3009 109.8577 109.8577 108.8628 108.8628 110.0738 111.1333 109.6871 104.8722 111.5827 108.5106 110.8505 111.1333 109.6871 104.8723 111.5827 108.5105 110.8505 108.501 107.8147 105.6455 111.9638 110.819 111.7966 108.5012 107.8147 105.6456 111.9638 110.8189 111.7965 108.4834 108.4836 105.0776 113.6495 110.3762 110.3762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 14 14 14 4 4 4 8 8 8 15 15 15 5 5 5 9 9 9 16 16 16 6 6 6 10 10 10 17 17 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 11 14 3 11 14 3 11 14 4 12 15 4 12 15 4 12 15 5 13 16 5 13 16 5 13 16 6 13 17 6 13 17 6 13 17 7 12 18 7 12 18 7 12 18 7 11 18 7 11 18 7 11 59.105 -63.668 173.9141 -60.5489 176.678 54.2602 -179.7974 57.4296 -64.9883 -59.1049 63.6681 -173.9141 60.5491 -176.6779 -54.2602 179.7975 -57.4295 64.9883 63.9519 -177.1791 -51.6098 -172.4522 -53.5832 71.9861 -51.3873 67.4816 -166.949 -63.9521 177.1789 51.6097 172.452 53.583 -71.9861 51.3873 -67.4818 166.9491 -70.1878 169.0612 44.4412 170.5384 49.7873 -74.8327 45.5076 -75.2435 160.1365 70.1878 -169.0612 -44.4413 -170.5382 -49.7872 74.8328 -45.5076 75.2434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.23519999999996 AuxInfo=1/0/N:13,11,12,9,10,8,7,5,6,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:18ClClClClClClClCCCCCCHHHHH/rB:;;;;;;s1s2;s3s8;s4s8;s5s9;s6s10;s7s11s12;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.918919 0.000000 3.283348 3.290421 0.000000 3.283457 3.290165 5.559400 0.000000 4.936360 5.465436 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10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22399 0.97482 1.01056 1.09026 0.92447 1.80211 1.80373 1.78166 0.22708 0.22679 0.22923 0.91832 0.94143 0.65338 0.92014 0.92917 0.48111 0.74386 1.22398 0.97490 1.01037 1.09290 0.91321 1.78539 1.80376 1.79830 0.22885 0.22674 0.22744 0.70194 0.94235 0.86974 0.56025 0.92317 0.80850 0.74384 1.22400 0.97457 1.01079 1.09155 0.92214 1.79826 1.78724 1.80211 0.22744 0.22861 0.22717 0.86954 0.72658 0.91798 0.82872 0.61575 0.90113 0.74384 1.22400 0.97457 1.01079 1.09154 0.92215 1.79826 1.78724 1.80211 0.22744 0.22860 0.22717 0.86949 0.72660 0.91805 0.82861 0.61571 0.90120 0.74384 1.22402 0.97439 1.01107 1.08924 0.92487 1.79784 1.78966 1.80033 0.22750 0.22835 0.22742 0.86388 0.75769 0.89404 0.82450 0.66450 0.87939 0.74384 1.22402 0.97439 1.01107 1.08924 0.92487 1.79784 1.78965 1.80034 0.22750 0.22835 0.22742 0.86387 0.75762 0.89416 0.82445 0.66433 0.87951 0.74384 1.22402 0.97439 1.01102 1.08949 0.92390 1.78619 1.80344 1.79824 0.22871 0.22691 0.22760 0.71269 0.93648 0.86752 0.59769 0.93344 0.83418 1.17461 0.81373 0.70436 0.88112 0.80582 0.91089 0.76061 0.17142 0.11606 0.12796 1.17442 0.81394 0.71545 0.73119 0.84437 0.77770 0.95595 0.02513 0.03609 0.29530 1.17442 0.81394 0.71546 0.73117 0.84436 0.77772 0.95601 0.02517 0.03606 0.29523 1.17440 0.81396 0.71713 0.73565 0.83382 0.79580 0.95534 0.03353 0.04970 0.29035 1.17440 0.81396 0.71712 0.73566 0.83384 0.79579 0.95539 0.03356 0.04967 0.29033 1.17440 0.81397 0.71758 0.73209 0.78206 0.87177 0.93277 0.07204 0.03758 0.26977 0.50655 0.16331 0.50659 0.16330 0.50638 0.14468 0.50639 0.14468 0.50808 0.16363 0.1249 0.0002 -1.1027 1.1097 -134.2673 -134.1497 -119.5565 0.0000 0.8108 0.0000 -4.9428 -4.8252 9.7679 0.0000 0.8108 0.0000 2.7852 0.0021 -11.7558 0.7478 0.0014 -6.6472 5.9791 -0.0027 -0.4866 -0.0025 -2809.8328 -2642.8455 -506.2723 -0.0002 20.9181 0.0007 -0.0106 2.5810 -0.0012 -908.6107 -544.7163 -523.4390 -0.0020 -8.5227 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23519999999996 AuxInfo=1/0/N:13,11,12,9,10,8,7,5,6,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:18ClClClClClClClCCCCCCHHHHH/rB:;;;;;;s1s2;s3s8;s4s8;s5s9;s6s10;s7s11s12;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.052613 0.000000 3.339391 3.332665 0.000000 3.339389 3.332664 5.634905 0.000000 4.990434 5.535870 3.343293 6.480423 0.000000 4.990437 5.535872 6.480423 3.343299 5.469171 0.000000 4.918033 6.461898 5.541319 5.541322 3.403783 3.403785 0.000000 1.874647 1.867960 2.821691 2.821690 4.204252 4.204253 4.647422 0.000000 2.807067 2.784397 1.866684 4.216200 2.785109 4.650626 4.198087 1.547432 0.000000 2.807067 2.784396 4.216202 1.866683 4.650628 2.785112 4.198091 1.547432 2.536306 0.000000 3.239105 4.198870 2.793014 4.727187 1.881180 4.201951 2.784011 2.554808 1.541830 2.987342 0.000000 3.239108 4.198871 4.727189 2.793014 4.201954 1.881178 2.784014 2.554809 2.987342 1.541832 2.581300 0.000000 3.799453 4.697018 4.207532 4.207532 2.773355 2.773354 1.880098 2.982714 2.556060 2.556062 1.541993 1.541994 0.000000 3.781412 2.884035 2.400120 4.520060 2.891197 4.753725 4.634177 2.167365 1.103801 2.796713 2.192513 3.395214 2.878644 0.000000 3.781412 2.884032 4.520060 2.400120 4.753728 2.891200 4.634181 2.167364 2.796713 1.103801 3.395215 2.192515 2.878647 2.603481 0.000000 2.898633 4.614049 2.909291 5.025740 2.421851 4.708026 2.855661 2.910845 2.189348 3.514595 1.100128 2.983876 2.201774 3.097897 4.166091 0.000000 2.898634 4.614049 5.025742 2.909289 4.708027 2.421851 2.855664 2.910845 3.514594 2.189348 2.983874 1.100128 2.201774 4.166089 3.097897 2.980369 0.000000 4.688625 4.984687 4.627411 4.627414 2.808747 2.808747 2.413984 3.517189 2.932739 2.932743 2.185342 2.185343 1.102078 2.829943 2.829947 3.089389 3.089389 0.000000 0.3679957 0.3506872 0.2108350 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= 182 182 182 182 182 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 6786 NPrTT= 30171 LenC2= 5625 LenP2D= 16491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.28D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 180 180 182 182 182 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3451.06184652616 -3451.08515531555 -0.023308789387 -3451.04745572114 0.037699594412 -3451.13209356459 -0.084637843453 -3451.13975779941 -0.007664234819 -3451.14104047361 -0.001282674202 -3451.14106615329 -0.000025679683 -3451.14106938507 -0.000003231781 -3451.14142874954 -0.000359364470 -3451.14142934258 -0.000000593040 -3451.14142929691 0.000000045677 -3451.14142937437 -0.000000077460 -3451.14142938117 -0.000000006803 -3451.14142938163 -0.000000000464 -3451.14142938163 0.000000000001 -3451.14142938164 -0.000000000005 -3451.14142938 16 3.441622947960e+03 -1.176871365018e+04 3.085795618493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.91466333e-02 7.22146342e-05 -4.33819852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 17 17 6 6 6 6 6 6 1 1 1 1 1 0.001054979 0.000000211 0.025707093 -0.019391913 -0.000007112 -0.015186225 -0.011213563 -0.017927228 0.006547742 -0.011232330 0.017957709 0.006554785 0.012108868 -0.019572081 -0.010981153 0.012129763 0.019613128 -0.011011206 0.022680306 0.000002376 0.013114302 0.019016896 0.000029115 -0.009410357 0.010396564 0.012969122 -0.005712896 0.010420045 -0.013026891 -0.005654510 -0.011067211 0.017655127 0.012430975 -0.011073365 -0.017694397 0.012452618 -0.019605769 0.000013975 -0.013218395 -0.001274116 0.002260744 -0.004737738 -0.001274525 -0.002256449 -0.004802751 -0.001341212 0.000084598 0.004163697 -0.001355599 -0.000099993 0.004180146 0.001022182 -0.000001956 -0.004436126 0.025707093 0.011519780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3451.15238768217 -3451.15240317205 -0.000015489882 -3451.15240226233 0.000000909715 -3451.15240367649 -0.000001414153 -3451.15240372253 -0.000000046044 -3451.15240373431 -0.000000011782 -3451.15240373453 -0.000000000216 -3451.15240373460 -0.000000000075 -3451.15240373460 0.000000000006 -3451.15240373 9 3.440926236584e+03 -1.171225431241e+04 3.058034584692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00000 0.01161 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22397 0.97497 1.01073 1.09296 0.92440 1.80223 1.80378 1.78063 0.22723 0.22695 0.22960 0.91772 0.93993 0.63635 0.93616 0.94432 0.50346 0.74387 1.22396 0.97505 1.01049 1.09589 0.91314 1.78484 1.80386 1.79790 0.22912 0.22686 0.22764 0.69185 0.94196 0.86253 0.57672 0.93629 0.82877 0.74386 1.22399 0.97473 1.01093 1.09385 0.92051 1.79800 1.78698 1.80183 0.22763 0.22886 0.22735 0.86400 0.72016 0.91255 0.84079 0.63480 0.90993 0.74386 1.22399 0.97473 1.01093 1.09385 0.92051 1.79800 1.78698 1.80183 0.22763 0.22886 0.22735 0.86397 0.72018 0.91255 0.84075 0.63483 0.90994 0.74385 1.22400 0.97457 1.01126 1.09061 0.92444 1.79763 1.79011 1.79922 0.22774 0.22859 0.22775 0.85835 0.75975 0.87707 0.84175 0.70223 0.87830 0.74385 1.22400 0.97457 1.01126 1.09061 0.92444 1.79763 1.79010 1.79922 0.22774 0.22859 0.22775 0.85837 0.75973 0.87706 0.84178 0.70220 0.87829 0.74385 1.22400 0.97457 1.01122 1.09115 0.92305 1.78702 1.80333 1.79660 0.22894 0.22710 0.22799 0.71924 0.93285 0.84352 0.64800 0.94809 0.82387 1.17474 0.81371 0.70909 0.87633 0.78296 0.90537 0.73306 0.16080 0.06930 0.15869 1.17449 0.81395 0.71779 0.73691 0.83521 0.76362 0.94975 0.02661 0.04724 0.28441 1.17449 0.81395 0.71779 0.73691 0.83520 0.76363 0.94976 0.02662 0.04723 0.28441 1.17449 0.81394 0.72084 0.74320 0.82098 0.78135 0.94268 0.02646 0.06206 0.28723 1.17449 0.81394 0.72084 0.74320 0.82099 0.78134 0.94268 0.02645 0.06207 0.28723 1.17449 0.81396 0.72072 0.74152 0.76977 0.86448 0.91241 0.09337 0.01478 0.26789 0.50256 0.16763 0.50256 0.16763 0.50238 0.14325 0.50238 0.14325 0.50374 0.16054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl C C C C C C H H H H H 0.080745 0.129240 0.079265 0.079265 0.042821 0.042822 0.045607 -0.384047 -0.349974 -0.349974 -0.373239 -0.373239 -0.373390 0.329813 0.329813 0.354375 0.354374 0.335723 0.00000 9.49648228e-04 -4.56236354e-07 -4.74756859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 0.0000 -1.2067 1.2067 -134.9676 -134.8877 -119.4683 0.0000 0.9319 0.0003 -5.1931 -5.1132 10.3062 0.0000 0.9319 0.0003 0.8688 0.0096 -13.2362 -0.5279 0.0032 -8.4393 5.9732 0.0030 0.2600 -0.0004 -2845.3327 -2703.4833 -560.8845 -0.0037 13.6599 -0.0041 0.0109 -2.7356 0.0127 -924.4325 -557.7037 -539.8791 0.0066 -11.7663 -0.0009 0 -3451.1524037 3.778E-9 7.464E-5 -3.8609375,-3.8015061,7.6624436,0.0000074,0.6928813,0.0001936 C01 [X(C6H5Cl7)] 0.0009496 -0.0000005 -0.4747569 @ 0.000019910 -0.000000021 0.000102908 0.000199540 0.000000048 0.000128971 0.000032556 0.000016914 -0.000003233 0.000032539 -0.000016507 -0.000003194 -0.000022588 -0.000011075 -0.000021684 -0.000022640 0.000011499 -0.000021808 -0.000012684 0.000000090 -0.000032302 -0.000361400 -0.000000001 -0.000196999 0.000025672 -0.000149001 0.000051265 0.000026595 0.000148383 0.000051357 0.000029402 0.000027610 0.000002404 0.000028493 -0.000028202 0.000002650 0.000016577 0.000000091 -0.000009508 0.000009215 0.000022081 -0.000018211 0.000009195 -0.000021992 -0.000018390 -0.000005982 -0.000006463 0.000010349 -0.000006014 0.000006510 0.000010314 0.000001614 0.000000037 -0.000034889 320.23519999999996 AuxInfo=1/0/N:13,11,12,9,10,8,7,5,6,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:18ClClClClClClClCCCCCCHHHHH/rB:;;;;;;s1s2;s3s8;s4s8;s5s9;s6s10;s7s11s12;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000101842 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.23519999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,5,6,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:18ClClClClClClClCCCCCCHHHHH/rB:;;;;;;s1s2;s3s8;s4s8;s5s9;s6s10;s7s11s12;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27723.inp" -scrdir="/scratch/" chk=000101842-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 000101842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 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 (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| 0.000363 0.000075 0.001489 0.000519 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.063389e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.1410613514 196 416 196 80 80 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23519999999996 AuxInfo=1/0/N:13,11,12,9,10,8,7,5,6,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:18ClClClClClClClCCCCCCHHHHH/rB:;;;;;;s1s2;s3s8;s4s8;s5s9;s6s10;s7s11s12;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.052613 0.000000 3.339391 3.332664 0.000000 3.339389 3.332665 5.634905 0.000000 4.990435 5.535869 3.343294 6.480424 0.000000 4.990437 5.535871 6.480423 3.343298 5.469172 0.000000 4.918034 6.461897 5.541319 5.541322 3.403784 3.403786 0.000000 1.874647 1.867959 2.821691 2.821690 4.204252 4.204253 4.647422 0.000000 2.807067 2.784396 1.866684 4.216201 2.785110 4.650627 4.198088 1.547432 0.000000 2.807067 2.784396 4.216201 1.866683 4.650629 2.785112 4.198091 1.547432 2.536306 0.000000 3.239106 4.198869 2.793014 4.727187 1.881180 4.201952 2.784011 2.554808 1.541830 2.987341 0.000000 3.239109 4.198871 4.727189 2.793014 4.201954 1.881178 2.784014 2.554810 2.987342 1.541832 2.581300 0.000000 3.799453 4.697017 4.207531 4.207532 2.773355 2.773354 1.880099 2.982714 2.556060 2.556062 1.541993 1.541994 0.000000 3.781413 2.884034 2.400120 4.520060 2.891198 4.753725 4.634177 2.167365 1.103801 2.796713 2.192514 3.395214 2.878644 0.000000 3.781412 2.884033 4.520060 2.400120 4.753728 2.891200 4.634181 2.167364 2.796713 1.103802 3.395215 2.192514 2.878646 2.603481 0.000000 2.898633 4.614049 2.909292 5.025741 2.421851 4.708027 2.855661 2.910846 2.189349 3.514595 1.100128 2.983877 2.201774 3.097898 4.166091 0.000000 2.898634 4.614049 5.025742 2.909290 4.708028 2.421851 2.855664 2.910845 3.514594 2.189348 2.983874 1.100129 2.201774 4.166089 3.097898 2.980370 0.000000 4.688625 4.984687 4.627411 4.627414 2.808747 2.808748 2.413985 3.517190 2.932740 2.932743 2.185342 2.185343 1.102079 2.829943 2.829947 3.089389 3.089390 0.000000 C6H5Cl7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23519999999996 AuxInfo=1/0/N:13,11,12,9,10,8,7,5,6,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:18ClClClClClClClCCCCCCHHHHH/rB:;;;;;;s1s2;s3s8;s4s8;s5s9;s6s10;s7s11s12;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.3679957 0.3506872 0.2108350 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= 6786 NPrTT= 30171 LenC2= 5625 LenP2D= 16491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.28D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 182 182 182 182 182 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3451.07769104152 -3451.09852482523 -0.020833783709 -3451.04302145913 0.055503366104 -3451.14688516950 -0.103863710369 -3451.15049024082 -0.003605071320 -3451.15226376380 -0.001773522980 -3451.15230553402 -0.000041770226 -3451.15231077214 -0.000005238114 -3451.15240375635 -0.000092984211 -3451.15240423624 -0.000000479896 -3451.15240414354 0.000000092707 -3451.15240427132 -0.000000127784 -3451.15240427894 -0.000000007622 -3451.15240427937 -0.000000000431 -3451.15240427941 -0.000000000036 -3451.15240427936 0.000000000055 -3451.15240428 16 3.440926232297e+03 -1.171225425134e+04 3.058034553411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329557. IVT= 136498 IEndB= 136498 NGot= 939524096 MDV= 753017128 LenX= 753017128 LenY= 752978271 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= 19306 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190198880. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.63D-14 1.75D-09 XBig12= 1.72D+02 4.92D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.63D-14 1.75D-09 XBig12= 2.03D+01 7.31D-01. 54 vectors produced by pass 2 Test12= 1.63D-14 1.75D-09 XBig12= 3.00D-01 8.96D-02. 54 vectors produced by pass 3 Test12= 1.63D-14 1.75D-09 XBig12= 5.39D-04 2.59D-03. 53 vectors produced by pass 4 Test12= 1.63D-14 1.75D-09 XBig12= 3.84D-07 6.00D-05. 10 vectors produced by pass 5 Test12= 1.63D-14 1.75D-09 XBig12= 3.67D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.75D-09 XBig12= 3.08D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 282 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.192 0.000 143.970 4.156 0.000 96.197 236.438 0.000 236.569 10.288 0.000 186.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878.500S 2017-07-27T13:32:07.000+02:00 -100.74051 -100.73767 -100.72616 -100.72616 -100.72300 -100.72300 -100.72180 -10.08042 -10.03074 -10.03073 -10.02188 -10.02186 -10.02171 -9.21919 -9.21635 -9.20477 -9.20475 -9.20166 -9.20164 -9.20044 -7.04560 -7.04302 -7.03156 -7.03156 -7.03133 -7.03044 -7.02828 -7.02808 -7.02808 -7.02757 -7.02690 -7.01631 -7.01631 -7.01617 -7.01617 -7.01339 -7.01339 -7.01330 -7.01330 -7.01212 -7.01211 -0.90011 -0.84823 -0.83788 -0.79663 -0.78881 -0.78155 -0.77236 -0.74424 -0.69057 -0.68665 -0.60312 -0.59596 -0.56473 -0.49611 -0.48546 -0.47821 -0.47607 -0.44241 -0.42838 -0.42673 -0.40032 -0.39424 -0.37651 -0.37552 -0.36909 -0.32406 -0.31356 -0.30691 -0.30479 -0.29465 -0.29346 -0.29169 -0.28930 -0.28913 -0.28304 -0.28016 -0.27894 -0.27806 -0.26999 -0.12415 -0.09198 -0.08002 -0.06400 -0.05927 -0.03256 -0.02866 0.05625 0.07347 0.08470 0.09538 0.11013 0.11060 0.12027 0.13092 0.15432 0.17133 0.18800 0.25562 0.26631 0.28290 0.29421 0.30791 0.31097 0.32680 0.32690 0.34047 0.34373 0.36640 0.36817 0.38326 0.39659 0.43287 0.44129 0.49989 0.52166 0.53464 0.54676 0.57681 0.59138 0.59956 0.60513 0.62303 0.63359 0.65557 0.65828 0.66180 0.67494 0.68788 0.68995 0.72499 0.72752 0.74619 0.75678 0.77332 0.78268 0.82031 0.83999 0.84371 0.85672 0.87875 0.91961 0.93011 0.94839 0.95248 1.03092 1.03710 1.04813 1.07535 1.07733 1.12225 1.15826 1.25471 1.28588 1.37103 5.79859 5.82719 5.83653 5.84420 5.84702 5.85056 5.86138 5.86270 5.86973 5.88050 5.88726 5.88809 5.89629 5.90699 5.91401 5.91780 5.92542 5.92878 5.93503 5.94663 5.98425 8.56606 8.61253 8.70252 8.70289 8.72110 8.78824 8.79528 22.34923 22.46293 22.47502 22.56413 22.58421 22.58665 217.43978 217.47931 217.57838 217.58098 217.60529 217.68828 217.69837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl C C C C C C H H H H H 0.080746 0.129241 0.079265 0.079265 0.042821 0.042822 0.045607 -0.384050 -0.349974 -0.349973 -0.373238 -0.373238 -0.373391 0.329813 0.329812 0.354375 0.354374 0.335724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl Cl Cl C C C C C C 0.080746 0.129241 0.079265 0.079265 0.042821 0.042822 0.045607 -0.384050 -0.020161 -0.020161 -0.018863 -0.018864 -0.037668 0.00000 5.96311377e-04 4.54363451e-06 -4.74756529e-01 1.44192481e+02 -3.59184913e-05 1.43970396e+02 4.15631142e+00 3.46980581e-05 9.61969519e+01 -8.1652 0.0014 0.0015 0.0018 8.5496 11.0231 51.7406 55.0995 81.7466 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 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 51.7285 55.0891 81.7465 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2.6635 0.9280 0.9571 0.9577 1.0040 1.1383 1.1192 1.2256 1.2264 1.2513 1.2866 5.9988 6.0261 6.0717 6.1734 6.1889 0.1001 0.0683 0.2615 2.3728 0.0034 1.0845 0.3224 1.3677 0.4109 0.4755 1.0929 0.3767 0.0334 0.1224 0.2441 4.5292 1.7177 44.3136 15.8892 36.9394 43.8974 56.7429 19.8804 0.1979 28.8745 12.3670 28.3937 9.9631 13.1070 4.7171 1.3748 0.5096 0.0268 0.0965 1.3743 0.0011 24.4344 0.8324 2.2230 16.2777 6.5312 3.8254 0.7065 8.8678 0.1181 2.2360 0.8160 0.6285 17 17 17 17 17 17 17 6 6 6 6 6 6 1 1 1 1 1 -0.28 0.00 -0.07 0.09 0.00 -0.28 0.00 0.02 0.16 0.00 -0.02 0.16 -0.02 -0.08 0.26 -0.02 0.08 0.26 0.22 0.00 -0.54 -0.02 0.00 -0.03 0.01 -0.02 0.07 0.01 0.02 0.07 0.02 0.03 0.07 0.02 -0.03 0.07 -0.02 0.00 -0.13 0.03 -0.09 0.08 0.03 0.09 0.08 0.04 0.19 0.10 0.04 -0.19 0.10 -0.28 0.00 -0.21 0.00 0.14 0.00 0.00 -0.07 0.00 0.04 -0.01 0.37 -0.04 -0.01 -0.37 -0.04 0.07 -0.41 0.04 0.07 0.41 0.00 -0.09 0.00 0.00 -0.01 0.00 -0.04 -0.06 0.07 0.04 -0.06 -0.07 0.03 -0.04 -0.10 -0.03 -0.04 0.10 0.00 0.00 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