Gaussian 09 GINC-KIMIK2020 CBGUSER 000080644 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.1133 0 1 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/E:(2,3)(6,7)/CRV:6.1,7.1/rA:19SO1O1NCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29456.inp" -scrdir="/scratch/" chk=000080644.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 000080644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 5 7 8 6 9 10 11 12 13 14 15 16 17 18 19 1.4508 1.4508 1.718 1.7802 1.4843 1.4843 1.5123 1.0934 1.0932 1.0943 1.0947 1.0947 1.0936 1.0935 1.0946 1.0932 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 1 1 1 6 6 9 5 5 5 11 11 12 4 4 4 14 14 15 4 4 4 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 120.2242 109.3995 107.4332 109.4063 107.4406 101.2222 117.9316 117.904 112.1804 111.5154 107.9806 108.2064 110.0907 109.5024 109.4977 110.3616 111.2342 111.2097 108.091 108.0884 107.7267 110.8662 110.8094 109.4511 109.4422 108.9406 107.2429 110.4794 110.674 109.9219 109.7048 107.1646 108.8156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 8 7 8 7 8 6 9 10 6 9 10 6 9 10 14 15 16 14 15 16 17 18 19 17 18 19 11 12 13 11 12 13 11 12 13 53.1829 -166.9739 -173.196 -33.3529 -60.0012 79.842 65.3349 -173.5915 -55.1576 -65.3346 55.7389 174.1728 179.9951 -58.9314 59.5025 84.3715 -37.3606 -155.4288 -57.6441 -179.3762 62.5556 50.0251 -71.6854 168.0878 -167.9479 70.3416 -49.8852 -179.9773 -60.0067 60.0713 60.1874 -179.8419 -59.764 -60.2479 59.7227 179.8006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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= 2715 LenP2D= 9398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00435 0.00558 0.00604 0.00654 0.00789 0.04370 0.04713 0.05658 0.05882 0.06797 0.07086 0.07557 0.07580 0.07740 0.07878 0.08701 0.10916 0.11573 0.14089 0.14710 0.15924 0.15982 0.16000 0.16010 0.16013 0.16141 0.16581 0.17138 0.18060 0.19315 0.19545 0.21355 0.22450 0.25594 0.31665 0.34078 0.34115 0.34275 0.34279 0.34303 0.34322 0.34387 0.34406 0.34435 0.34455 0.34532 0.34964 0.36358 0.61416 0.94947 RFO step: Lambda=-2.77483785D-08. 1 2 0.00090091 0.00000044 0.00000201 0.00000199 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 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 3.07343 3.07310 3.54316 3.71704 2.78875 2.78874 2.88409 2.08223 2.08204 2.09054 2.08493 2.08494 2.10572 2.08481 2.08876 2.08474 2.10611 2.08869 2.13803 1.84585 1.85866 1.84572 1.85676 1.91269 1.96819 1.96675 2.05209 1.89074 1.81079 1.80872 1.98999 1.99271 1.95065 1.90772 1.93997 1.93822 1.88908 1.88947 1.89804 1.99346 1.90020 1.87711 1.91788 1.89032 1.88139 1.90054 1.99359 1.87749 1.91815 1.88108 1.88947 0.79188 -3.11727 3.08306 -0.82610 -1.20526 1.16878 1.18078 -2.98181 -0.94186 -1.12576 0.99484 3.03479 -3.11352 -0.99292 1.04703 1.45508 -0.69560 -2.72967 -0.87872 -3.02939 1.21972 0.70715 -1.44424 2.74124 3.04158 0.89019 -1.20751 3.13513 -1.06395 1.05162 1.12892 -3.07016 -0.95459 -1.14285 0.94125 3.05682 -0.00002 0.00004 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00008 -0.00002 0.00008 -0.00019 -0.00004 0.00000 0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00005 -0.00001 0.00003 -0.00008 0.00000 0.00009 -0.00003 0.00019 -0.00020 0.00007 0.00014 0.00016 0.00021 -0.00003 -0.00006 0.00000 -0.00002 -0.00009 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00010 0.00001 0.00002 -0.00006 -0.00006 0.00010 -0.00004 0.00008 -0.00001 -0.00022 0.00008 0.00048 0.00090 0.00036 0.00078 0.00046 0.00089 -0.00003 0.00006 -0.00008 -0.00011 -0.00003 -0.00016 -0.00008 0.00001 -0.00013 0.00023 0.00014 0.00015 -0.00020 -0.00029 -0.00028 -0.00105 -0.00108 -0.00121 -0.00065 -0.00068 -0.00081 0.00007 0.00006 0.00006 -0.00002 -0.00003 -0.00003 0.00013 0.00012 0.00011 -0.00003 0.00003 0.00002 -0.00019 0.00005 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00002 -0.00005 -0.00002 0.00006 0.00004 -0.00014 0.00012 -0.00007 0.00006 0.00000 0.00000 -0.00009 -0.00005 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00007 -0.00012 0.00005 0.00004 -0.00001 -0.00004 -0.00023 0.00006 -0.00004 0.00007 0.00000 0.00013 0.00056 0.00046 0.00063 0.00053 0.00057 0.00047 -0.00004 -0.00002 -0.00012 -0.00006 -0.00004 -0.00015 -0.00005 -0.00003 -0.00013 0.00003 0.00002 0.00010 0.00005 0.00004 0.00011 -0.00008 -0.00004 -0.00022 -0.00009 -0.00005 -0.00023 0.00004 0.00002 0.00004 0.00005 0.00003 0.00005 0.00018 0.00017 0.00019 -0.00010 0.00001 0.00010 -0.00037 0.00001 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 0.00006 -0.00002 0.00003 -0.00004 0.00000 0.00010 -0.00001 0.00014 -0.00022 0.00012 0.00017 0.00002 0.00033 -0.00010 0.00000 0.00000 -0.00003 -0.00018 -0.00009 -0.00001 0.00002 0.00003 0.00005 0.00001 0.00006 -0.00002 0.00006 0.00006 -0.00007 -0.00009 -0.00012 0.00002 0.00004 0.00006 -0.00021 0.00020 0.00104 0.00136 0.00098 0.00131 0.00103 0.00136 -0.00007 0.00004 -0.00020 -0.00018 -0.00007 -0.00031 -0.00013 -0.00002 -0.00026 0.00026 0.00017 0.00025 -0.00016 -0.00025 -0.00017 -0.00114 -0.00113 -0.00143 -0.00074 -0.00074 -0.00104 0.00011 0.00008 0.00010 0.00002 0.00000 0.00001 0.00031 0.00028 0.00030 3.07333 3.07311 3.54325 3.71667 2.78875 2.78870 2.88412 2.08226 2.08206 2.09054 2.08494 2.08495 2.10576 2.08482 2.08878 2.08480 2.10608 2.08872 2.13799 1.84585 1.85876 1.84571 1.85690 1.91246 1.96831 1.96692 2.05210 1.89107 1.81069 1.80872 1.98999 1.99268 1.95047 1.90763 1.93996 1.93824 1.88911 1.88952 1.89805 1.99352 1.90018 1.87717 1.91793 1.89026 1.88130 1.90042 1.99361 1.87753 1.91821 1.88087 1.88967 0.79292 -3.11591 3.08404 -0.82479 -1.20422 1.17013 1.18071 -2.98177 -0.94206 -1.12593 0.99477 3.03448 -3.11364 -0.99294 1.04677 1.45534 -0.69543 -2.72942 -0.87887 -3.02965 1.21955 0.70602 -1.44537 2.73981 3.04084 0.88945 -1.20855 3.13524 -1.06387 1.05172 1.12894 -3.07016 -0.95458 -1.14254 0.94154 3.05712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.002617 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.189064e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 5 7 8 6 9 10 11 12 13 14 15 16 17 18 19 1.6264 1.6262 1.875 1.967 1.4757 1.4757 1.5262 1.1019 1.1018 1.1063 1.1033 1.1033 1.1143 1.1032 1.1053 1.1032 1.1145 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 7 1 1 1 6 6 9 5 5 5 11 11 12 4 4 4 14 14 15 4 4 4 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 122.5 105.7594 106.4932 105.7521 106.3848 109.589 112.7692 112.6863 117.5759 108.3314 103.7509 103.632 114.0181 114.1738 111.7638 109.3045 111.1522 111.0519 108.2361 108.2589 108.7496 114.2171 108.8733 107.5505 109.8862 108.3076 107.796 108.8931 114.2245 107.5723 109.9021 107.7779 108.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 7 8 7 8 7 8 6 9 10 6 9 10 6 9 10 14 15 16 14 15 16 17 18 19 17 18 19 11 12 13 11 12 13 11 12 45.3714 -178.6066 176.6462 -47.3318 -69.056 66.966 67.6535 -170.8453 -53.9646 -64.5011 57.0001 173.8808 -178.3914 -56.8901 59.9905 83.37 -39.8548 -156.3986 -50.3467 -173.5715 69.8848 40.517 -82.749 157.0616 174.27 51.004 -69.1854 179.6298 -60.96 60.2534 64.6824 -175.9074 -54.694 -65.4806 53.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/E:(2,3)(6,7)/CRV:6.1,7.1/rA:19SO1O1NCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.450784 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-0.02864 -0.26628 0.02254 0.12628 0.24892 0.23024 -0.07819 -0.14285 -0.00013 0.12318 0.51311 0.87080 -0.21814 -0.70191 0.20554 -0.24664 -0.46956 -0.28000 0.20082 0.02493 -0.06721 0.00290 0.00496 -0.01563 0.02976 0.01326 0.01848 -0.00964 0.00138 0.00965 -0.00030 0.00243 0.00556 0.00010 -0.00018 0.00023 -0.00036 -0.00053 -0.00033 0.00392 0.00030 0.00136 -0.00140 0.00044 0.00003 -0.00083 -0.00919 -0.00785 -0.00120 -0.00900 -0.00534 -0.01935 0.01390 0.02171 0.03221 -0.01294 0.06328 -0.02907 0.11761 0.01356 -0.04651 0.07996 0.00545 0.07029 0.03353 -0.02564 0.05097 -0.05155 -0.05009 0.07946 -0.12413 0.18009 -0.36655 -0.59050 -0.26677 0.17847 -0.47686 -0.11254 -0.34745 0.58967 -0.77869 -0.08191 0.62832 0.98244 -0.82033 -0.60181 -0.93911 -0.36157 0.22897 -0.54683 -0.21859 0.18444 0.39109 -0.01596 0.36482 0.47908 0.34701 -0.72749 -0.28913 -0.65045 -0.34687 -0.25674 0.43040 0.27981 0.25558 -0.74077 -0.14488 -0.36598 -0.12865 0.59547 -0.14987 0.31963 -1.08930 -0.07213 -0.39515 -1.11221 0.10177 0.20564 0.48650 -0.42267 -0.85560 -1.44211 0.60532 1.57403 -0.52391 0.26562 0.21315 0.24045 0.01693 -0.09631 -0.06737 -0.01438 -0.02015 0.12592 -0.10545 -0.05610 -0.09888 0.14086 -0.01527 0.02714 0.01791 -0.00912 -0.02111 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74091 1.22757 0.97463 1.00744 1.15531 0.37821 1.79805 1.80054 1.80056 0.20904 0.20743 0.20804 0.72523 0.75724 0.75482 0.46302 0.23572 0.34020 1.13255 0.85905 0.95721 1.02474 1.19435 1.16611 1.04589 0.44227 0.42163 0.32350 1.13254 0.85906 0.95660 1.02785 1.20069 0.96394 1.24348 0.45056 0.26902 0.47103 1.15934 0.83098 0.81489 0.78818 0.93090 0.94765 1.15965 0.19045 0.15260 0.38707 1.17415 0.81415 0.72594 0.69271 0.90665 0.94003 0.88771 0.09712 0.19188 0.14071 1.17416 0.81437 0.72249 0.68421 0.84183 0.95185 0.94690 0.08765 0.21584 0.21112 1.17425 0.81438 0.73453 0.68525 0.94625 0.78561 0.96081 0.23659 0.08582 0.18434 1.17425 0.81439 0.73525 0.68082 0.91605 0.91890 0.85659 0.18569 0.18413 0.12471 0.50950 0.23675 0.51047 0.22956 0.51118 0.26072 0.50940 0.23786 0.50974 0.23720 0.51896 0.26778 0.51139 0.21930 0.51266 0.23818 0.51040 0.20818 0.51911 0.27319 0.51215 0.24852 1.5745 2.8812 4.7734 5.7936 -50.7782 -60.4213 -62.0165 -1.2304 -1.6265 0.1021 6.9605 -2.6826 -4.2779 -1.2304 -1.6265 0.1021 8.7465 11.9235 10.6546 9.3050 2.3177 6.1179 3.1095 -2.9892 1.4891 -3.6521 -788.5690 -356.7138 -321.0941 1.4236 1.3472 -7.9202 -8.2624 -10.9394 5.5639 -190.1671 -193.7184 -108.2566 -4.3520 -4.0529 -0.0253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/E:(2,3)(6,7)/CRV:6.1,7.1/rA:19SO1O1NCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.626388 0.000000 1.626215 2.851644 0.000000 1.874958 2.795896 2.795630 0.000000 1.966974 2.886273 2.884128 3.139650 0.000000 2.843693 3.357598 3.321160 4.449125 1.526195 0.000000 2.799108 3.106220 4.109937 1.475741 3.623190 4.994286 0.000000 2.797784 4.110122 3.121155 1.475735 3.598017 4.955088 2.524266 0.000000 2.472541 3.756667 2.997342 3.219580 1.101868 2.216381 3.867145 3.195087 0.000000 2.470709 2.973413 3.756841 3.244590 1.101766 2.218182 3.248285 3.874540 1.824351 0.000000 3.844219 4.357007 4.323434 5.286062 2.160883 1.106267 5.704828 5.658695 2.584917 2.592189 0.000000 3.024309 2.963373 3.685757 4.732282 2.182144 1.103295 5.125113 5.512381 3.125360 2.548364 1.790246 0.000000 3.015985 3.727267 2.910342 4.707298 2.180891 1.103305 5.525043 5.059169 2.548917 3.125295 1.790511 1.793623 0.000000 3.268545 3.712127 4.630812 2.183697 3.457445 4.904991 1.114298 2.809013 3.587452 2.870468 5.423725 5.143202 5.564389 0.000000 2.802214 2.497797 4.272407 2.109084 3.717695 4.883175 1.103235 3.441489 4.249118 3.245378 5.640396 4.773660 5.487182 1.815245 0.000000 3.723356 3.972863 4.851317 2.093634 4.695634 6.078955 1.105324 2.843345 4.843705 4.337217 6.798128 6.206953 6.558026 1.799216 1.784449 0.000000 2.805411 4.283501 2.519983 2.109305 3.687234 4.826562 3.442151 1.103199 3.196362 4.248927 5.573798 5.454995 4.688266 3.795992 4.210763 3.822331 0.000000 3.261435 4.615813 3.731319 2.183943 3.421862 4.854295 2.813417 1.114504 2.804071 3.585566 5.363980 5.537488 5.070863 2.638826 3.795300 3.232051 1.815560 0.000000 3.724798 4.858525 3.985962 2.093885 4.673312 6.044489 2.838103 1.105289 4.281774 4.855775 6.755328 6.555092 6.141991 3.216225 3.821474 2.712899 1.784186 1.798797 0.000000 2.2640929 1.1998093 1.1393982 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= 109 110 110 110 110 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 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= 2696 LenP2D= 9182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.44D-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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -761.028942970775 -761.017462620435 0.011480350340 -761.365109105225 -0.347646484789 -761.433034607842 -0.067925502618 -761.499643371610 -0.066608763768 -761.501769326092 -0.002125954481 -761.502144514970 -0.000375188878 -761.502309996792 -0.000165481822 -761.502313810627 -0.000003813835 -761.502300616550 0.000013194076 -761.502300704075 -0.000000087525 -761.502300705072 -0.000000000997 -761.502300727900 -0.000000022827 -761.502300730130 -0.000000002230 -761.502300730186 -0.000000000056 -761.502300730209 -0.000000000023 -761.502300730212 -0.000000000003 -761.502300730 17 7.602125974347e+02 -2.878571475389e+03 8.148981825091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19651791. 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. 6.19470963e-01 1.13355034e+00 1.87798666e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.053077974 0.063748119 0.092467724 -0.039736787 0.087372599 -0.150041984 -0.026860601 -0.176894387 0.014730854 0.058320908 0.006746992 0.008553556 -0.024319107 0.024135368 0.038036085 -0.009367001 -0.002887438 -0.002474776 -0.007276947 -0.008607582 -0.008377690 -0.008783443 -0.002307265 -0.011338606 0.005186349 -0.002765424 0.004141228 0.005055441 0.004739844 -0.000831502 -0.002535929 0.002945789 0.004868723 -0.002342175 0.002929453 -0.004979469 -0.002166084 -0.005830577 0.000542935 -0.000148638 0.007325852 0.010519738 -0.004006582 0.002460038 -0.004907551 0.005386796 -0.001721307 -0.001164927 -0.003314885 -0.004973683 -0.000824804 -0.000840720 0.000107894 0.013793115 0.004671430 0.003475717 -0.002712649 0.176894387 0.039015925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.571026728921 -761.571037742308 -0.000011013386 -761.571032032439 0.000005709868 -761.571039114566 -0.000007082126 -761.571039353829 -0.000000239263 -761.571039362431 -0.000000008602 -761.571039371217 -0.000000008786 -761.571039372115 -0.000000000898 -761.571039372122 -0.000000000007 -761.571039372121 0.000000000001 -761.571039372 10 7.587888378963e+02 -2.816067949830e+03 7.850324619495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19648847. 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. (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 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 -88.289941 -18.761741 -18.761626 -14.040749 -9.960636 -9.937570 -9.936991 -9.914561 -7.881489 -5.901509 -5.899582 -5.898486 -0.970445 -0.877463 -0.848292 -0.736473 -0.667278 -0.647586 -0.590085 -0.541776 -0.476375 -0.445851 -0.434390 -0.429994 -0.415317 -0.385097 -0.384420 -0.370541 -0.360342 -0.358290 -0.351074 -0.338944 -0.255945 -0.238254 -0.234537 -0.234229 -0.207500 -0.088688 -0.034673 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0.00963 -0.03715 0.13899 -0.20569 0.52399 -0.47721 -0.77476 0.11118 -0.74142 -0.01265 -0.22510 0.57653 0.16935 0.02756 -0.61476 -0.07597 -0.55398 -0.29454 -0.17014 0.12451 0.46897 -1.08706 0.22891 -0.48805 -0.41090 -0.79475 -0.51016 0.46346 -0.37817 -1.45813 0.72182 1.14109 -1.11064 0.63671 -0.59163 -0.00796 0.46202 -0.14830 0.07206 -0.03361 -0.05668 0.10558 -0.02629 -0.11319 -0.02020 -0.10545 0.15596 -0.02216 0.01548 0.01656 -0.00465 -0.02210 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74107 1.22733 0.97802 1.00569 1.15145 0.55833 1.79604 1.79654 1.79759 0.21046 0.20817 0.20922 0.67560 0.70405 0.70524 0.50678 0.27838 0.42110 1.13287 0.85892 0.97795 1.02355 1.19776 1.06546 0.99763 0.49646 0.42833 0.37760 1.13287 0.85892 0.97792 1.02374 1.20405 0.82032 1.23646 0.49944 0.28874 0.51394 1.15969 0.83062 0.84828 0.81332 0.82778 0.96723 1.12429 0.22393 0.13642 0.34481 1.17443 0.81413 0.73296 0.73187 0.86656 0.92652 0.81319 0.09781 0.20173 0.15552 1.17421 0.81441 0.72482 0.68766 0.83221 0.95045 0.93885 0.08283 0.21294 0.20532 1.17427 0.81442 0.73414 0.69126 0.93850 0.78792 0.95819 0.21925 0.08011 0.20390 1.17427 0.81442 0.73416 0.69127 0.93393 0.90753 0.84307 0.21602 0.16747 0.12031 0.50738 0.23859 0.50714 0.23742 0.50463 0.26758 0.50508 0.23947 0.50479 0.23851 0.51002 0.29180 0.50434 0.21616 0.50682 0.24352 0.50464 0.21684 0.50995 0.29203 0.50680 0.24332 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N C C C C H H H H H H H H H H H 1.028948 -0.556532 -0.556412 -0.276370 -0.514713 -0.623689 -0.601956 -0.602452 0.254030 0.255435 0.227797 0.255450 0.256701 0.198184 0.279498 0.249658 0.278520 0.198020 0.249881 0.00000 4.53867428e-01 1.04927688e+00 2.12341467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1536 2.6670 5.3972 6.1297 -49.1844 -61.5068 -61.7862 -0.5551 -2.0682 0.0448 8.3081 -4.0144 -4.2937 -0.5551 -2.0682 0.0448 2.4119 2.9252 10.8951 7.8721 0.8056 7.2071 1.0133 -5.9433 4.8527 -4.7901 -876.2776 -375.0499 -350.0185 -5.7825 7.2639 -9.2018 4.5003 3.8935 19.6345 -211.0523 -214.2943 -118.8588 -1.2144 0.2198 -0.4128 0 -761.5710394 4.329E-9 2.041E-5 6.176861,-2.9845851,-3.1922759,-0.4126817,-1.5376469,0.0333329 C01 [X(C4H11N1O2S1)] 0.4538674 1.0492769 2.1234147 @ -0.000040173 0.000069483 0.000022658 0.000014157 -0.000011291 0.000008316 -0.000002400 -0.000036278 -0.000004489 -0.000022383 -0.000014923 -0.000016383 0.000007054 -0.000026505 -0.000076598 -0.000023742 0.000004122 0.000005804 0.000010083 0.000016503 0.000023453 0.000024239 0.000024595 0.000045618 0.000009555 -0.000003337 0.000005414 0.000007900 0.000006651 0.000015941 0.000005270 0.000005672 0.000000249 0.000003184 0.000007001 -0.000008696 -0.000000096 -0.000001139 -0.000008859 0.000005815 0.000001685 0.000017550 0.000006576 -0.000001457 0.000000431 0.000007908 0.000003276 0.000004988 -0.000004967 -0.000017257 -0.000015892 -0.000008272 -0.000004312 -0.000006332 0.000000291 -0.000022489 -0.000013173 126.1133 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/E:(2,3)(6,7)/CRV:6.1,7.1/rA:19SO1O1NCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000080644 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.1133 0 1 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/E:(2,3)(6,7)/CRV:6.1,7.1/rA:19SO1O1NCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2396.inp" -scrdir="/scratch/" chk=000080644-Freq.chk nprocshared=8 mem=31GB #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 000080644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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| 0.000116 0.000041 0.077484 0.037346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.403682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.6755836214 110 248 110 37 37 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 0 126.1133 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/E:(2,3)(6,7)/CRV:6.1,7.1/rA:19SO1O1NCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.626389 0.000000 1.626215 2.851645 0.000000 1.874958 2.795896 2.795631 0.000000 1.966974 2.886273 2.884128 3.139650 0.000000 2.843692 3.357598 3.321160 4.449125 1.526195 0.000000 2.799108 3.106220 4.109938 1.475741 3.623190 4.994286 0.000000 2.797785 4.110123 3.121155 1.475735 3.598017 4.955088 2.524266 0.000000 2.472540 3.756667 2.997341 3.219580 1.101868 2.216381 3.867145 3.195087 0.000000 2.470709 2.973413 3.756841 3.244590 1.101766 2.218183 3.248284 3.874540 1.824351 0.000000 3.844219 4.357007 4.323434 5.286062 2.160884 1.106267 5.704828 5.658695 2.584918 2.592189 0.000000 3.024308 2.963373 3.685757 4.732281 2.182143 1.103295 5.125113 5.512381 3.125359 2.548364 1.790246 0.000000 3.015985 3.727268 2.910342 4.707298 2.180891 1.103304 5.525042 5.059170 2.548917 3.125295 1.790511 1.793622 0.000000 3.268546 3.712128 4.630813 2.183698 3.457445 4.904992 1.114299 2.809013 3.587452 2.870469 5.423725 5.143202 5.564389 0.000000 2.802214 2.497798 4.272408 2.109084 3.717694 4.883175 1.103235 3.441489 4.249117 3.245378 5.640396 4.773659 5.487182 1.815244 0.000000 3.723357 3.972863 4.851317 2.093634 4.695634 6.078955 1.105325 2.843345 4.843704 4.337217 6.798129 6.206953 6.558026 1.799216 1.784449 0.000000 2.805411 4.283502 2.519983 2.109305 3.687234 4.826562 3.442151 1.103199 3.196361 4.248928 5.573798 5.454995 4.688266 3.795992 4.210763 3.822331 0.000000 3.261435 4.615813 3.731319 2.183943 3.421862 4.854295 2.813417 1.114504 2.804071 3.585566 5.363981 5.537488 5.070863 2.638826 3.795300 3.232051 1.815560 0.000000 3.724799 4.858526 3.985963 2.093885 4.673312 6.044489 2.838104 1.105289 4.281774 4.855775 6.755329 6.555092 6.141992 3.216225 3.821474 2.712898 1.784186 1.798797 0.000000 C4H11NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/E:(2,3)(6,7)/CRV:6.1,7.1/rA:19SO1O1NCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.2640925 1.1998094 1.1393982 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= 2696 LenP2D= 9182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.44D-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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -761.055375549442 -761.170995663840 -0.115620114398 -760.560335697300 0.610659966540 -761.150883868014 -0.590548170715 -761.504717876533 -0.353834008518 -761.549668256319 -0.044950379786 -761.570271714271 -0.020603457952 -761.570852119893 -0.000580405622 -761.570939618463 -0.000087498569 -761.571076287328 -0.000136668865 -761.571081182805 -0.000004895478 -761.571021819837 0.000059362969 -761.571020687454 0.000001132383 -761.571022061509 -0.000001374055 -761.571022050980 0.000000010529 -761.571022069240 -0.000000018260 -761.571022071400 -0.000000002160 -761.571022071816 -0.000000000415 -761.571022071888 -0.000000000072 -761.571022071901 -0.000000000013 -761.571022072 20 7.587889223292e+02 -2.816068008159e+03 7.850324801362e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19649251. IVT= 56612 IEndB= 56612 NGot= 4160749568 MDV= 4142054392 LenX= 4142054392 LenY= 4142041851 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19643113. 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= 4.50D-15 1.67D-09 XBig12= 1.98D+02 7.13D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.50D-15 1.67D-09 XBig12= 1.86D+02 3.49D+00. 57 vectors produced by pass 2 Test12= 4.50D-15 1.67D-09 XBig12= 3.60D-01 1.58D-01. 57 vectors produced by pass 3 Test12= 4.50D-15 1.67D-09 XBig12= 5.52D-05 1.15D-03. 29 vectors produced by pass 4 Test12= 4.50D-15 1.67D-09 XBig12= 5.37D-09 1.15D-05. 4 vectors produced by pass 5 Test12= 4.50D-15 1.67D-09 XBig12= 2.00D-13 1.12D-07. 1 vectors produced by pass 6 Test12= 4.50D-15 1.67D-09 XBig12= 8.54D-17 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.511 0.031 80.506 -0.172 0.266 72.873 185.357 0.017 192.766 4.599 2.587 143.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT301.200S 2017-06-11T21:37:19.000+02:00 -88.28994 -18.76174 -18.76163 -14.04075 -9.96064 -9.93757 -9.93699 -9.91456 -7.88149 -5.90151 -5.89958 -5.89849 -0.97044 -0.87746 -0.84829 -0.73647 -0.66728 -0.64759 -0.59009 -0.54178 -0.47638 -0.44585 -0.43439 -0.42999 -0.41531 -0.38510 -0.38442 -0.37054 -0.36034 -0.35829 -0.35107 -0.33894 -0.25595 -0.23825 -0.23453 -0.23423 -0.20750 -0.08869 -0.03468 -0.01471 0.01959 0.04944 0.08418 0.08706 0.09160 0.10984 0.11972 0.14457 0.15335 0.16248 0.16843 0.17068 0.17830 0.17914 0.19919 0.21734 0.23511 0.24854 0.26591 0.27027 0.27163 0.28873 0.31274 0.34971 0.35315 0.36258 0.43654 0.46986 0.53251 0.54946 0.59162 0.59745 0.62442 0.63788 0.71155 0.73444 0.74981 0.75992 0.79680 0.86619 0.88393 0.91144 0.93019 0.93883 0.94355 1.00273 1.01056 1.06291 1.07349 1.07854 1.09406 1.10972 1.15505 1.19026 1.23255 1.31462 1.38131 1.51341 5.07499 5.11102 5.15372 7.27685 22.47622 22.49350 22.56162 22.60860 31.44085 41.42143 41.44004 191.49967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N C C C C H H H H H H H H H H H 1.028880 -0.556502 -0.556375 -0.276472 -0.514738 -0.623590 -0.601778 -0.602394 0.254037 0.255437 0.227769 0.255427 0.256685 0.198153 0.279452 0.249636 0.278496 0.198003 0.249874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O N C C C C 1.028880 -0.556502 -0.556375 -0.276472 -0.005264 0.116291 0.125463 0.123980 0.00000 4.02329868e-01 -1.43109067e-01 2.37358713e+00 1.05511025e+02 3.10015381e-02 8.05060550e+01 -1.71701059e-01 2.66443409e-01 7.28730369e+01 -17.1331 -0.0019 -0.0018 0.0012 5.3997 8.3924 34.3135 55.5706 85.1533 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 34.2284 55.4820 85.0255 170.8017 185.0978 199.6060 224.2134 230.7831 238.5671 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