Gaussian 09 GINC-KIMIK2034 CBGUSER 000248427 EM64L-G09RevD.01 27-Jan-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 395.79679999999996 0 1 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)/rA:16ClClClClClClClClSSCCCCHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s5s11;s6s7s8s12;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23685.inp" -scrdir="/scratch/" chk=000248427.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 000248427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 35 35 32 32 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 10 11 11 12 12 11 12 13 13 13 14 14 14 10 11 12 13 15 14 16 1.7704 1.7704 1.7533 1.7707 1.7695 1.7695 1.7708 1.7533 2.0277 1.8243 1.8243 1.5267 1.1277 1.5267 1.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 1 1 1 9 9 13 2 2 2 10 10 14 3 3 3 4 4 5 6 6 6 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 13 15 13 15 15 10 14 16 14 16 16 4 5 11 5 11 11 7 8 12 8 12 12 106.33 106.3299 107.6745 109.0371 107.4523 112.7748 110.5793 109.164 107.6681 109.0344 107.4466 112.7812 110.5817 109.169 107.7107 107.3919 114.8538 106.383 111.3848 108.7166 106.3811 107.3941 108.7214 107.7052 111.3796 114.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 10 9 9 9 1 1 1 9 9 9 15 15 15 2 2 2 10 10 10 16 16 16 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 1 13 15 2 14 16 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 -81.1488 -112.254 127.4099 4.8667 -112.2465 127.4211 4.865 -64.3881 172.8304 55.9264 55.1631 -67.6184 175.4775 178.4959 55.7145 -61.1896 55.9493 172.8509 -64.375 175.4947 -67.6037 55.1704 -61.1613 55.7403 178.5144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 16 16 16 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= 8256 NPrTT= 35270 LenC2= 6170 LenP2D= 16569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.85D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00413 0.00769 0.01430 0.02603 0.05691 0.05970 0.06269 0.06757 0.08474 0.08515 0.08848 0.09077 0.10956 0.11984 0.12636 0.17492 0.19612 0.20422 0.21327 0.23964 0.24234 0.24325 0.25000 0.25010 0.25090 0.25178 0.25526 0.26197 0.28451 0.28560 0.28586 0.28676 0.29137 0.29505 0.29895 0.30163 0.30630 0.30795 0.32205 0.32941 0.42398 RFO step: Lambda=-4.90635659D-07. 1 2 3 0.00233399 0.00000279 0.00000000 0.00000151 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.54296 3.54350 3.50565 3.54726 3.50433 3.50418 3.54725 3.50583 4.29967 3.57790 3.57801 2.91238 2.07956 2.91192 2.07943 1.73204 1.73232 1.92563 1.93277 1.85433 1.93488 1.89148 1.92269 1.92628 1.93410 1.85363 1.93279 1.89276 1.92230 1.90214 1.91689 1.93237 1.87095 1.89562 1.94429 1.87136 1.91673 1.94490 1.90237 1.89486 1.93204 -1.59468 -1.78259 2.35302 0.24094 -1.74553 2.38938 0.27824 -1.19635 2.99896 0.94220 0.94710 -1.14078 3.08565 3.04065 0.95277 -1.10398 0.93851 2.99565 -1.20004 3.08225 -1.14379 0.94371 -1.10739 0.94976 3.03725 0.00006 0.00010 0.00012 0.00019 -0.00004 -0.00005 0.00015 0.00017 0.00014 0.00001 -0.00003 -0.00007 0.00003 -0.00012 0.00004 0.00009 0.00001 -0.00003 -0.00002 0.00001 0.00006 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00008 0.00002 0.00000 -0.00003 -0.00004 0.00002 -0.00007 0.00007 0.00006 -0.00003 -0.00003 0.00007 0.00000 -0.00001 -0.00001 -0.00008 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00004 0.00004 0.00008 -0.00001 0.00020 0.00022 -0.00001 0.00007 0.00025 0.00004 0.00005 -0.00039 0.00017 -0.00039 0.00017 -0.00019 -0.00017 -0.00011 0.00002 -0.00012 -0.00013 0.00003 0.00031 -0.00010 0.00006 -0.00010 -0.00016 0.00002 0.00028 -0.00005 -0.00004 0.00009 -0.00011 0.00008 0.00003 -0.00010 -0.00002 0.00003 -0.00006 0.00004 0.00010 -0.00276 0.00112 0.00125 0.00093 -0.00016 -0.00006 -0.00032 0.00018 0.00014 0.00020 -0.00003 -0.00007 -0.00001 0.00011 0.00007 0.00014 0.00041 0.00033 0.00034 0.00022 0.00014 0.00015 0.00033 0.00025 0.00026 0.00026 0.00034 0.00041 0.00079 -0.00042 -0.00049 0.00070 0.00056 0.00083 -0.00005 -0.00018 0.00018 -0.00007 0.00005 -0.00006 0.00000 -0.00029 -0.00006 -0.00018 -0.00005 0.00042 0.00013 -0.00028 0.00035 0.00011 -0.00009 -0.00001 -0.00002 -0.00033 0.00003 -0.00008 -0.00003 -0.00026 0.00018 0.00014 -0.00006 -0.00006 0.00021 0.00008 -0.00001 -0.00015 0.00037 0.00032 0.00031 0.00031 -0.00114 -0.00151 -0.00108 0.00088 0.00074 0.00087 0.00097 0.00083 0.00096 0.00122 0.00109 0.00121 0.00082 0.00086 0.00086 0.00132 0.00137 0.00137 0.00107 0.00112 0.00111 0.00030 0.00038 0.00048 0.00079 -0.00022 -0.00027 0.00069 0.00063 0.00108 -0.00001 -0.00014 -0.00020 0.00010 -0.00034 0.00012 -0.00019 -0.00045 -0.00016 -0.00016 -0.00017 0.00029 0.00016 0.00003 0.00025 0.00017 -0.00019 -0.00017 0.00000 -0.00006 -0.00002 -0.00012 0.00006 -0.00037 0.00026 0.00017 -0.00016 -0.00008 0.00024 0.00002 0.00003 -0.00005 -0.00239 0.00144 0.00156 0.00124 -0.00131 -0.00157 -0.00140 0.00106 0.00088 0.00107 0.00094 0.00076 0.00095 0.00134 0.00116 0.00135 0.00123 0.00119 0.00120 0.00154 0.00151 0.00151 0.00140 0.00136 0.00137 3.54326 3.54388 3.50614 3.54805 3.50411 3.50391 3.54793 3.50646 4.30076 3.57789 3.57788 2.91218 2.07966 2.91157 2.07955 1.73185 1.73186 1.92547 1.93261 1.85416 1.93516 1.89164 1.92272 1.92653 1.93426 1.85343 1.93262 1.89276 1.92224 1.90212 1.91677 1.93243 1.87058 1.89588 1.94446 1.87120 1.91665 1.94514 1.90239 1.89489 1.93199 -1.59708 -1.78115 2.35458 0.24219 -1.74684 2.38780 0.27684 -1.19529 2.99983 0.94327 0.94804 -1.14002 3.08660 3.04199 0.95393 -1.10263 0.93973 2.99684 -1.19884 3.08379 -1.14228 0.94522 -1.10599 0.95112 3.03862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000058 0.007445 0.002334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.827455e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 8 9 9 10 11 11 12 12 11 12 13 13 13 14 14 14 10 11 12 13 15 14 16 1.8749 1.8751 1.8551 1.8771 1.8544 1.8543 1.8771 1.8552 2.2753 1.8933 1.8934 1.5412 1.1005 1.5409 1.1004 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 9 1 1 1 9 9 13 2 2 2 10 10 14 3 3 3 4 4 5 6 6 6 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 13 15 13 15 15 10 14 16 14 16 16 4 5 11 5 11 11 7 8 12 8 12 12 99.2387 99.2543 110.3307 110.7393 106.2452 110.8603 108.3739 110.1617 110.3676 110.8155 106.205 110.7407 108.447 110.1395 108.9843 109.8295 110.7167 107.1976 108.6111 111.3996 107.2211 109.8207 111.4347 108.9977 108.5677 110.6976 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 11 10 10 10 9 9 9 1 1 1 9 9 9 15 15 15 2 2 2 10 10 10 16 16 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 1 13 15 2 14 16 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 -91.3687 -102.1348 134.8182 13.8051 -100.0116 136.9012 15.9423 -68.5456 171.8275 53.9843 54.265 -65.3618 176.7949 174.2164 54.5896 -63.2537 53.7725 171.6382 -68.7572 176.6 -65.5343 54.0703 -63.4487 54.417 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.79679999999996 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)/rA:16ClClClClClClClClSSCCCCHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s5s11;s6s7s8s12;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.845682 0.000000 3.331935 6.755908 0.000000 4.307666 5.156793 2.845753 0.000000 3.099383 7.419129 2.839035 2.834415 0.000000 7.419131 3.099693 7.412950 4.882340 6.991416 0.000000 5.156980 4.307715 6.022889 3.831883 4.882999 2.834423 0.000000 6.756674 3.331806 7.917095 6.022787 7.413662 2.839024 2.845727 0.000000 2.902303 4.208611 3.335087 3.423666 4.370619 5.605313 4.337070 5.211986 0.000000 4.208796 2.902193 5.211627 4.336965 5.605372 4.370672 3.423528 3.335404 2.027675 0.000000 1.770393 5.357968 2.766781 2.727152 2.682479 5.798829 3.813160 5.572493 1.824268 3.085373 0.000000 5.358066 1.770416 5.571976 3.812935 5.798917 2.682494 2.727133 2.766832 3.085361 1.824257 3.809269 0.000000 2.688544 5.947027 1.753337 1.770660 1.769515 6.094508 4.374548 6.519832 2.795528 4.243645 1.526682 4.468512 0.000000 5.947381 2.688497 6.519587 4.374339 6.094958 1.769466 1.770763 1.753324 4.243782 2.795599 4.468759 1.526654 5.126687 0.000000 2.367205 5.170125 3.740484 2.887704 2.880553 5.137199 2.827742 4.788877 2.458871 2.931828 1.127740 3.462825 2.175531 3.753498 0.000000 5.170217 2.367138 4.788344 2.827592 5.137312 2.880401 2.887939 3.740545 2.931859 2.458886 3.462879 1.127728 3.753265 2.175563 3.272245 0.000000 0.4288176 0.1511953 0.1442524 -100.74114 -100.73050 -100.73050 -88.15226 -88.15225 -10.09878 -10.09878 -10.03277 -10.03277 -9.23194 -9.23191 -9.22809 -9.22808 -9.22247 -9.22246 -9.21142 -9.21141 -7.75656 -7.75653 -7.05818 -7.05816 -7.05455 -7.05454 -7.04897 -7.04897 -7.04350 -7.04347 -7.04298 -7.04295 -7.03935 -7.03935 -7.03908 -7.03907 -7.03770 -7.03770 -7.03377 -7.03377 -7.03342 -7.03342 -7.02280 -7.02279 -7.02255 -7.02254 -5.78119 -5.78092 -5.77410 -5.77403 -5.76384 -5.76384 -0.93967 -0.93799 -0.85948 -0.84659 -0.81194 -0.80627 -0.80577 -0.80209 -0.78899 -0.71533 -0.67896 -0.63057 -0.56897 -0.55340 -0.50965 -0.50261 -0.48943 -0.47922 -0.47742 -0.46361 -0.44493 -0.42484 -0.41967 -0.39134 -0.34525 -0.34406 -0.34044 -0.33438 -0.33395 -0.32622 -0.32398 -0.31422 -0.31310 -0.30365 -0.30112 -0.29632 -0.29283 -0.29117 -0.28663 -0.28311 -0.28210 -0.26478 -0.23963 -0.10652 -0.06878 -0.06847 -0.06837 -0.06393 -0.05512 -0.04282 -0.01481 -0.00712 0.00743 0.02158 0.08126 0.09915 0.09925 0.13040 0.22500 0.26073 0.26876 0.29146 0.29266 0.29570 0.30046 0.31592 0.31696 0.33973 0.34171 0.36265 0.39822 0.44750 0.46801 0.48398 0.52042 0.53079 0.53921 0.54757 0.55483 0.55890 0.56692 0.57131 0.58008 0.58009 0.60198 0.60829 0.61969 0.62692 0.63353 0.64894 0.65031 0.65546 0.66278 0.67222 0.69960 0.70821 0.72678 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74385 1.22400 0.97444 1.01124 1.09037 0.91413 1.79582 1.79194 1.80032 0.22753 0.22812 0.22726 0.83963 0.78734 0.89613 0.75250 0.69015 0.86153 0.74385 1.22400 0.97444 1.01124 1.09037 0.91413 1.79636 1.79364 1.79809 0.22748 0.22797 0.22746 0.84647 0.80899 0.86766 0.76386 0.72273 0.81759 0.74386 1.22397 0.97473 1.01084 1.09455 0.89733 1.79101 1.79741 1.79952 0.22795 0.22727 0.22698 0.77838 0.86169 0.88908 0.64654 0.77596 0.80383 0.74386 1.22398 0.97473 1.01084 1.09285 0.89867 1.79602 1.79399 1.79792 0.22741 0.22768 0.22733 0.84240 0.81633 0.86670 0.74153 0.71385 0.80994 0.74386 1.22397 0.97474 1.01091 1.09276 0.89958 1.79941 1.79641 1.79218 0.22717 0.22744 0.22801 0.88603 0.84747 0.79175 0.83309 0.73519 0.67004 0.74386 1.22397 0.97474 1.01091 1.09277 0.89957 1.79879 1.79414 1.79506 0.22724 0.22767 0.22770 0.87802 0.81806 0.82924 0.82094 0.68463 0.73267 0.74386 1.22398 0.97473 1.01084 1.09285 0.89869 1.79662 1.79589 1.79541 0.22734 0.22748 0.22759 0.85025 0.84090 0.83427 0.75602 0.75120 0.75822 0.74386 1.22397 0.97473 1.01084 1.09455 0.89733 1.79161 1.79620 1.80013 0.22789 0.22740 0.22691 0.78611 0.84594 0.89710 0.66158 0.74656 0.81816 0.74116 1.22717 0.97952 1.00645 1.09833 0.89197 1.78822 1.80682 1.79954 0.21130 0.20907 0.21069 0.58138 0.81295 0.71546 0.35270 0.74453 0.60705 0.74116 1.22717 0.97952 1.00645 1.09833 0.89197 1.78787 1.80463 1.80207 0.21135 0.20953 0.21018 0.57718 0.78352 0.74910 0.33984 0.69258 0.67185 1.17441 0.81394 0.70853 0.83282 0.89049 0.83267 0.87242 0.19725 0.15625 0.18083 1.17441 0.81394 0.70853 0.83282 0.88805 0.84667 0.86088 0.18580 0.17831 0.17019 1.17454 0.81374 0.71105 0.89870 0.83901 0.84216 0.84697 0.19908 0.21115 0.19536 1.17454 0.81374 0.71104 0.89872 0.84211 0.83594 0.85009 0.19881 0.20902 0.19762 0.48568 0.12544 0.48569 0.12541 0.0184 0.0474 0.7693 0.7710 -156.3415 -151.8838 -154.4552 -1.0198 0.1045 -0.1386 -2.1146 2.3430 -0.2283 -1.0198 0.1045 -0.1386 0.0913 1.6666 -39.0969 1.0816 0.3859 -18.6846 -0.4352 -0.3157 -9.9921 6.9274 -6325.4373 -1323.3987 -1669.1705 -339.3459 75.2849 -296.8865 -0.4825 70.4034 -6.9938 -1257.6889 -1334.1180 -483.7144 -0.5953 25.7334 -85.7303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.79679999999996 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)/rA:16ClClClClClClClClSSCCCCHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s5s11;s6s7s8s12;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 7.019424 0.000000 3.470835 6.887345 0.000000 4.503038 5.242186 3.038208 0.000000 3.286241 7.681070 3.035495 3.003479 0.000000 7.734516 3.286073 7.803956 5.131748 7.379508 0.000000 5.335167 4.503092 6.346043 4.057457 5.177487 3.003865 0.000000 6.968750 3.475100 8.229832 6.305424 7.828492 3.035346 3.038530 0.000000 3.092970 4.240901 3.286523 3.404670 4.535929 5.830741 4.543179 5.424783 0.000000 4.273462 3.093943 5.419594 4.496477 5.814974 4.534705 3.403426 3.280446 2.275289 0.000000 1.874856 5.483964 2.799891 2.783049 2.810622 6.080340 4.012560 5.829206 1.893342 3.185111 0.000000 5.508635 1.875139 5.793044 3.944320 6.050992 2.810942 2.782103 2.799461 3.185519 1.893402 3.932871 0.000000 2.817213 6.119252 1.855112 1.877131 1.854411 6.433645 4.629536 6.841433 2.835145 4.422505 1.541166 4.664944 0.000000 6.182133 2.818540 6.834242 4.586485 6.441028 1.854334 1.877121 1.855207 4.440010 2.832996 4.698118 1.540919 5.411152 0.000000 2.424961 5.249123 3.779417 2.906936 3.031108 5.375441 3.007851 5.036182 2.471696 2.892686 1.100455 3.496919 2.180667 3.939848 0.000000 5.252458 2.424598 4.989796 2.929567 5.325306 3.033010 2.903810 3.778710 2.902373 2.472724 3.485584 1.100388 3.892602 2.180116 3.185101 0.000000 0.3955150 0.1387553 0.1338552 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= 200 200 200 200 200 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 8256 NPrTT= 35270 LenC2= 6076 LenP2D= 16216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.13D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 201 201 201 201 201 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -4628.95819144186 -4628.98426710332 -0.026075661466 -4628.95428688444 0.029980218882 -4629.06185122450 -0.107564340062 -4629.08219765613 -0.020346431626 -4629.08405906439 -0.001861408256 -4629.08408860471 -0.000029540321 -4629.08409056405 -0.000001959346 -4629.08469820930 -0.000607645250 -4629.08469866584 -0.000000456537 -4629.08469864242 0.000000023423 -4629.08469869036 -0.000000047947 -4629.08469869199 -0.000000001623 -4629.08469869199 0.000000000000 -4629.08469869204 -0.000000000051 -4629.08469869209 -0.000000000053 -4629.08469869 16 4.617885582613e+03 -1.590675132692e+04 4.202539633614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399598. IVT= 171798 IEndB= 171798 NGot= 939524096 MDV= 621819699 LenX= 621819699 LenY= 621769082 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23185925e-03 1.86375147e-02 3.02680900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 17 17 16 16 6 6 6 6 1 1 -0.026060924 -0.037380799 -0.017657905 0.025199537 0.034755481 -0.023251648 -0.033395332 0.022828330 -0.032867138 0.036372049 0.029879881 0.017733226 -0.018734802 -0.032404675 0.037843723 0.020334729 0.036839490 0.032676392 -0.035280712 -0.027343467 0.022877860 0.031928107 -0.026713577 -0.031382657 -0.058638387 0.040584460 -0.017433248 0.057798411 -0.042655028 -0.015110093 0.023280291 -0.003291318 0.024494001 -0.022142479 0.006294868 0.024999154 0.010777527 -0.012089392 -0.003873394 -0.011077857 0.011529610 -0.004821233 -0.009244759 0.010250748 -0.007534380 0.008884602 -0.011084611 -0.006692661 0.058638387 0.027026088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4629.14633452486 -4629.14649135878 -0.000156833918 -4629.14648864846 0.000002710325 -4629.14649435204 -0.000005703583 -4629.14674236948 -0.000248017437 -4629.14674234158 0.000000027896 -4629.14674216751 0.000000174074 -4629.14674279191 -0.000000624403 -4629.14674284950 -0.000000057589 -4629.14674285015 -0.000000000648 -4629.14674285026 -0.000000000111 -4629.14674285027 -0.000000000011 -4629.14674285027 -0.000000000004 -4629.14674285 13 4.615944221041e+03 -1.570194623519e+04 4.101541675016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399598. IVT= 171798 IEndB= 171798 NGot= 939524096 MDV= 621819699 LenX= 621819699 LenY= 621769082 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751424 -100.751236 -100.751136 -100.750843 -100.748428 -100.748216 -100.728728 -100.728220 -88.162056 -88.162011 -10.114034 -10.113824 -10.043817 -10.043434 -9.230013 -9.229767 -9.229672 -9.229417 -9.227044 -9.226833 -9.207239 -9.206733 -7.760602 -7.760561 -7.056699 -7.056488 -7.056379 -7.056127 -7.054009 -7.053799 -7.041884 -7.041575 -7.041494 -7.041387 -7.041268 -7.041097 -7.040997 -7.040797 -7.038657 -7.038448 -7.038299 -7.038085 -7.033943 -7.033432 -7.018968 -7.018683 -7.018475 -7.018171 -5.785001 -5.784954 -5.780203 -5.780164 -5.768345 -5.768301 -0.897917 -0.896320 -0.819875 -0.812539 -0.792617 -0.792248 -0.791676 -0.789336 -0.756635 -0.715437 -0.674943 -0.635619 -0.565127 -0.557613 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-0.02270 -0.15666 -0.09069 -0.11899 0.12592 -0.12663 0.00385 -0.01463 -0.02518 0.00275 -0.00793 -0.00731 -0.01078 0.02231 0.00166 -0.02986 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74387 1.22397 0.97472 1.01151 1.09280 0.91834 1.79708 1.78964 1.79983 0.22782 0.22872 0.22766 0.85076 0.75254 0.88533 0.82091 0.69364 0.88821 0.74387 1.22397 0.97472 1.01151 1.09272 0.91826 1.79805 1.79114 1.79736 0.22773 0.22858 0.22790 0.86322 0.77193 0.85345 0.84116 0.71952 0.84291 0.74389 1.22395 0.97505 1.01104 1.09902 0.90756 1.79172 1.79776 1.79676 0.22824 0.22755 0.22762 0.78261 0.86204 0.84887 0.70817 0.82322 0.79577 0.74388 1.22395 0.97498 1.01119 1.09659 0.90798 1.79470 1.79331 1.79830 0.22796 0.22817 0.22768 0.82033 0.80208 0.86694 0.76969 0.75059 0.84488 0.74389 1.22394 0.97508 1.01097 1.09896 0.90711 1.79903 1.79589 1.79135 0.22743 0.22776 0.22829 0.87823 0.83723 0.77798 0.85092 0.77454 0.69954 0.74389 1.22394 0.97508 1.01096 1.09896 0.90715 1.79852 1.79326 1.79450 0.22749 0.22804 0.22795 0.87143 0.80296 0.81907 0.84243 0.72173 0.76096 0.74388 1.22395 0.97497 1.01121 1.09655 0.90809 1.79583 1.79485 1.79562 0.22786 0.22800 0.22798 0.83482 0.82228 0.83186 0.79299 0.77718 0.79482 0.74389 1.22395 0.97505 1.01103 1.09901 0.90760 1.79228 1.79657 1.79740 0.22819 0.22768 0.22755 0.78973 0.84650 0.85725 0.72088 0.79872 0.80793 0.74121 1.22708 0.98085 1.00618 1.10846 0.91002 1.78681 1.80265 1.80067 0.21337 0.21039 0.21094 0.53183 0.74953 0.72307 0.45487 0.69633 0.64902 0.74121 1.22708 0.98085 1.00619 1.10840 0.91035 1.78649 1.79994 1.80371 0.21343 0.21092 0.21036 0.52772 0.71301 0.76358 0.44639 0.63554 0.71999 1.17459 0.81395 0.71418 0.83549 0.87998 0.79767 0.83903 0.19912 0.14659 0.15805 1.17459 0.81395 0.71404 0.83587 0.88028 0.80855 0.82794 0.18827 0.15921 0.15366 1.17489 0.81371 0.71938 0.90039 0.78793 0.78855 0.79610 0.17016 0.19082 0.16584 1.17489 0.81371 0.71904 0.90190 0.79445 0.78006 0.79845 0.16711 0.19702 0.16302 0.49575 0.12375 0.49568 0.12415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl Cl Cl S S C C C C H H 0.072643 0.072019 0.149158 0.116818 0.151860 0.151670 0.117242 0.148788 0.196692 0.194854 -0.558651 -0.556364 -0.507769 -0.509636 0.380504 0.380170 0.00000 -1.49756122e-03 4.22294190e-03 2.81734228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0038 0.0107 0.7161 0.7162 -156.7148 -152.7127 -153.9368 -1.5412 0.1401 -0.0478 -2.2600 1.7420 0.5180 -1.5412 0.1401 -0.0478 -0.6246 0.3949 -37.9111 1.3292 0.4218 -17.6128 -1.3979 -0.7257 -10.5368 11.9978 -6877.6518 -1458.4697 -1740.9357 -354.0009 74.0578 -307.8470 0.4697 67.8555 -8.6069 -1371.8264 -1425.8840 -511.6201 0.4414 25.7208 -89.1872 0 -4629.1467429 3.059E-9 9.142E-5 -1.6802714,1.2951598,0.3851116,-1.1458581,0.1041679,-0.0355248 C01 [X(C4H2Cl8S2)] -0.0014976 0.0042229 0.2817342 @ -0.000034570 -0.000050366 -0.000017588 0.000033447 0.000064914 -0.000066445 -0.000102418 0.000041842 -0.000053207 0.000085161 0.000142328 0.000099131 0.000024396 0.000068877 0.000006340 -0.000022327 -0.000040070 -0.000019267 -0.000080395 -0.000081671 0.000090368 0.000128026 -0.000075766 -0.000069175 -0.000094478 0.000019759 0.000016129 0.000124243 -0.000084558 0.000059294 -0.000034940 0.000142354 0.000047523 0.000076303 -0.000139641 0.000013632 0.000019957 -0.000290593 -0.000092198 -0.000115180 0.000280662 -0.000064779 0.000005420 -0.000035171 0.000037372 -0.000012645 0.000037099 0.000012870 395.79679999999996 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)/rA:16ClClClClClClClClSSCCCCHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s5s11;s6s7s8s12;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000248427 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H2Cl8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.79679999999996 0 1 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)/rA:16ClClClClClClClClSSCCCCHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s5s11;s6s7s8s12;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24269.inp" -scrdir="/scratch/" chk=000248427-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 000248427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 35 35 32 32 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 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 (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| 0.000385 0.000114 0.096699 0.031761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.572063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2355.3135396770 224 464 224 97 97 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.79679999999996 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)/rA:16ClClClClClClClClSSCCCCHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s5s11;s6s7s8s12;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 7.019424 0.000000 3.470835 6.887344 0.000000 4.503038 5.242186 3.038207 0.000000 3.286241 7.681070 3.035495 3.003479 0.000000 7.734517 3.286073 7.803956 5.131748 7.379508 0.000000 5.335168 4.503092 6.346043 4.057458 5.177486 3.003866 0.000000 6.968750 3.475100 8.229832 6.305423 7.828491 3.035346 3.038530 0.000000 3.092970 4.240901 3.286522 3.404670 4.535929 5.830742 4.543179 5.424783 0.000000 4.273462 3.093943 5.419593 4.496477 5.814973 4.534706 3.403427 3.280446 2.275290 0.000000 1.874856 5.483964 2.799891 2.783049 2.810622 6.080340 4.012561 5.829206 1.893342 3.185111 0.000000 5.508636 1.875139 5.793043 3.944320 6.050992 2.810942 2.782104 2.799460 3.185519 1.893402 3.932871 0.000000 2.817213 6.119252 1.855112 1.877131 1.854411 6.433645 4.629536 6.841433 2.835145 4.422505 1.541166 4.664944 0.000000 6.182134 2.818539 6.834242 4.586485 6.441028 1.854334 1.877123 1.855207 4.440010 2.832996 4.698119 1.540920 5.411152 0.000000 2.424961 5.249123 3.779417 2.906935 3.031108 5.375441 3.007851 5.036182 2.471695 2.892686 1.100454 3.496919 2.180666 3.939849 0.000000 5.252459 2.424598 4.989795 2.929567 5.325307 3.033009 2.903810 3.778710 2.902374 2.472724 3.485584 1.100388 3.892602 2.180116 3.185101 0.000000 C4H2Cl8S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.79679999999996 AuxInfo=1/0/N:11,12,13,14,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)/rA:16ClClClClClClClClSSCCCCHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s5s11;s6s7s8s12;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.3955150 0.1387553 0.1338552 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= 8256 NPrTT= 35270 LenC2= 6076 LenP2D= 16216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.13D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 201 201 201 201 201 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -4629.00887546861 -4629.05117699470 -0.042301526091 -4628.97587861462 0.075298380079 -4629.13858592271 -0.162707308090 -4629.14287850425 -0.004292581542 -4629.14656368586 -0.003685181613 -4629.14658244111 -0.000018755246 -4629.14658488831 -0.000002447197 -4629.14678091753 -0.000196029225 -4629.14678078716 0.000000130369 -4629.14678031426 0.000000472902 -4629.14678130607 -0.000000991806 -4629.14678131089 -0.000000004821 -4629.14678131119 -0.000000000296 -4629.14678131122 -0.000000000039 -4629.14678131116 0.000000000065 -4629.14678131 16 4.615943918145e+03 -1.570194543650e+04 4.101541197369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399950. IVT= 172150 IEndB= 172150 NGot= 939524096 MDV= 621819347 LenX= 621819347 LenY= 621768730 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= 25200 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323233270. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.42D-14 1.96D-09 XBig12= 4.29D+02 6.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.42D-14 1.96D-09 XBig12= 1.47D+02 3.22D+00. 48 vectors produced by pass 2 Test12= 2.42D-14 1.96D-09 XBig12= 6.49D+00 6.95D-01. 48 vectors produced by pass 3 Test12= 2.42D-14 1.96D-09 XBig12= 1.50D-02 1.61D-02. 48 vectors produced by pass 4 Test12= 2.42D-14 1.96D-09 XBig12= 1.84D-05 5.50D-04. 24 vectors produced by pass 5 Test12= 2.42D-14 1.96D-09 XBig12= 7.66D-09 1.12D-05. 3 vectors produced by pass 6 Test12= 2.42D-14 1.96D-09 XBig12= 1.53D-12 1.21D-07. 1 vectors produced by pass 7 Test12= 2.42D-14 1.96D-09 XBig12= 1.28D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.582 -0.152 139.361 -22.738 -0.203 140.080 404.235 -0.465 268.292 -45.308 -0.747 296.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846S 2018-01-27T13:05:34.000+01:00 -100.75144 -100.75123 -100.75113 -100.75084 -100.74843 -100.74823 -100.72873 -100.72822 -88.16206 -88.16202 -10.11404 -10.11383 -10.04382 -10.04343 -9.23002 -9.22976 -9.22967 -9.22942 -9.22705 -9.22685 -9.20724 -9.20673 -7.76061 -7.76057 -7.05671 -7.05648 -7.05638 -7.05612 -7.05401 -7.05381 -7.04190 -7.04157 -7.04149 -7.04140 -7.04127 -7.04109 -7.04099 -7.04080 -7.03866 -7.03846 -7.03830 -7.03810 -7.03395 -7.03343 -7.01897 -7.01868 -7.01848 -7.01817 -5.78501 -5.78496 -5.78021 -5.78017 -5.76835 -5.76831 -0.89792 -0.89632 -0.81988 -0.81254 -0.79262 -0.79225 -0.79168 -0.78934 -0.75664 -0.71544 -0.67494 -0.63562 -0.56513 -0.55761 -0.49440 -0.48545 -0.46884 -0.46472 -0.45783 -0.45499 -0.42572 -0.40702 -0.40416 -0.38732 -0.34435 -0.33408 -0.33317 -0.32869 -0.32779 -0.31995 -0.31870 -0.31002 -0.30879 -0.30525 -0.30473 -0.29767 -0.29223 -0.29109 -0.28905 -0.28873 -0.28635 -0.25882 -0.25297 -0.15575 -0.11785 -0.11621 -0.10286 -0.10186 -0.08816 -0.08490 -0.04847 -0.04200 -0.01174 -0.00699 0.08103 0.09107 0.09828 0.12196 0.23520 0.26183 0.26950 0.28560 0.28785 0.29648 0.29737 0.31258 0.31667 0.32800 0.32860 0.35664 0.39129 0.43039 0.47233 0.47830 0.51738 0.53120 0.53510 0.53939 0.55084 0.55300 0.56442 0.57062 0.57837 0.58086 0.60993 0.61193 0.62788 0.63759 0.63964 0.64546 0.65137 0.65565 0.66875 0.66968 0.69868 0.70581 0.72338 0.73376 0.74510 0.74745 0.76171 0.76917 0.78445 0.79165 0.86009 0.87604 0.89838 0.91686 0.93035 0.93471 0.96987 0.98936 1.01310 1.01423 1.16130 1.19471 5.04422 5.07085 5.07220 5.09060 5.12325 5.16362 5.81105 5.81185 5.81248 5.82446 5.82749 5.82972 5.83173 5.83489 5.84072 5.84960 5.86317 5.87058 5.87143 5.87192 5.87364 5.87761 5.88192 5.88474 5.89174 5.89603 5.90008 5.90524 5.92310 5.92436 7.26174 7.29061 8.47940 8.49757 8.61808 8.65063 8.67741 8.68029 8.72221 8.72311 22.35097 22.35494 22.49454 22.50496 191.48880 191.51509 217.33277 217.35555 217.48872 217.52511 217.55795 217.55934 217.60613 217.60669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl Cl Cl S S C C C C H H 0.072660 0.072010 0.149157 0.116810 0.151853 0.151704 0.117228 0.148833 0.196677 0.194858 -0.558726 -0.556425 -0.507702 -0.509717 0.380547 0.380233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl Cl Cl S S C C C C 0.072660 0.072010 0.149157 0.116810 0.151853 0.151704 0.117228 0.148833 0.196677 0.194858 -0.178179 -0.176192 -0.507702 -0.509717 0.00000 8.80321359e-03 2.81306124e-01 -1.36292140e-02 2.19582218e+02 -1.51929692e-01 1.39360726e+02 -2.27376738e+01 -2.03232435e-01 1.40080261e+02 -1.7075 -0.0019 -0.0003 0.0005 3.3200 8.9918 19.3044 24.7236 26.9921 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 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 19.2669 24.6006 26.9645 45.0643 56.6083 82.4214 125.8606 139.3885 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