Gaussian 09 GINC-KIMIK2034 CBGUSER 000290015 EM64L-G09RevD.01 12-Apr-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 174.15609999999998 0 1 AuxInfo=1/0/N:9,10,7,8,12,11,6,5,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:5.2,9.1/rA:27SOON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2;s3;s7;s8;s1;s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30617.inp" -scrdir="/scratch/" chk=000290015.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 000290015 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 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 11 5 7 5 8 12 6 13 14 15 9 16 17 10 18 19 20 21 22 23 24 25 12 26 27 1.8144 1.8205 1.4217 1.4578 1.4251 1.4556 1.1563 1.5265 1.1107 1.1093 1.1022 1.5159 1.1024 1.1117 1.5198 1.1053 1.1032 1.0952 1.0992 1.0984 1.0947 1.1031 1.0976 1.4411 1.1167 1.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 5 5 2 2 2 3 3 6 1 1 1 5 5 14 2 2 2 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 1 1 1 12 12 26 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 8 3 6 13 6 13 13 5 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 101.9474 115.6014 118.2562 111.5072 104.3718 112.8456 110.6677 102.4494 115.2158 102.0434 111.742 113.2359 111.5975 111.9934 106.3655 104.0228 109.1379 107.3656 112.937 112.8392 110.1622 106.8072 103.8512 110.4698 112.3835 112.335 110.588 111.5316 111.0369 111.3196 108.1605 108.2093 106.3753 111.5535 110.7863 111.1287 108.1977 108.1303 106.8652 108.7558 106.6387 111.7368 111.5519 111.8519 106.1894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 4 4 12 12 11 11 2 2 -1 -2 179.3239 estimate D2E/DX2|estimate D2E/DX2 180.1456 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 11 11 11 6 6 6 7 7 7 5 5 5 8 8 8 5 5 5 2 2 2 3 3 3 13 13 13 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 11 11 11 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 14 15 12 26 27 3 6 13 9 16 17 2 6 13 10 18 19 1 14 15 1 14 15 1 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 165.2698 -75.3715 44.7172 68.733 -170.8443 -55.2229 -70.9042 169.585 43.7695 -172.0079 -51.2204 68.1721 -42.0899 73.6183 -163.0438 116.9986 -124.0421 -5.4462 150.8402 31.3797 -87.7452 30.764 -88.6965 152.1786 -84.8501 155.6893 36.5644 -177.1965 -56.4838 61.8333 64.5995 -174.6879 -56.3707 -61.1568 59.5558 177.873 178.8861 -60.5108 58.1338 65.629 -173.7679 -55.1233 -59.8456 60.7575 179.4021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5239 LenP2D= 17140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00285 0.00369 0.00411 0.00484 0.00509 0.00749 0.01224 0.01793 0.05119 0.05393 0.05429 0.05579 0.05595 0.05677 0.05718 0.05739 0.05749 0.05773 0.06070 0.06687 0.07111 0.07876 0.09564 0.10135 0.10536 0.10826 0.11088 0.11167 0.12871 0.13459 0.13591 0.14891 0.15571 0.15980 0.16007 0.16030 0.16079 0.16148 0.16379 0.18861 0.19970 0.21309 0.21674 0.22519 0.22975 0.23109 0.24806 0.25171 0.27087 0.27879 0.30528 0.30652 0.31044 0.32007 0.32421 0.32437 0.32557 0.32778 0.33214 0.33333 0.33413 0.33446 0.33561 0.33790 0.33897 0.33968 0.34264 0.34303 0.37645 0.38531 0.39669 0.42625 0.44479 1.24841 RFO step: Lambda=-1.75670711D-08. 1 2 0.00100703 0.00000083 0.00000058 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.58233 3.59242 2.75159 2.80352 2.75337 2.81011 2.25649 2.90111 2.09690 2.08210 2.08264 2.88529 2.10021 2.09274 2.88687 2.09530 2.09280 2.08883 2.08559 2.08559 2.08894 2.08607 2.08545 2.76901 2.08425 2.08511 1.70427 1.97800 2.01481 1.97063 1.82417 1.93693 1.99854 1.79121 1.94627 1.90223 1.90831 1.89750 1.93651 1.90773 1.91112 1.87070 1.90056 1.90569 1.94370 1.95161 1.89079 1.86112 1.90547 1.90618 1.93478 1.94980 1.90553 1.92495 1.93012 1.93215 1.89296 1.89356 1.88901 1.92388 1.93364 1.92801 1.89457 1.89286 1.88984 1.97004 1.83652 1.90365 1.92832 1.92482 1.89744 3.11902 3.14372 2.97196 -1.19173 0.89394 1.12606 -3.05292 -1.01990 -1.18339 2.91686 0.81671 3.11444 -1.06404 0.99734 -1.10943 0.97545 3.08745 2.94486 -1.24708 0.83529 3.05835 0.95610 -1.15321 0.89321 -1.20904 2.96483 -1.13094 3.05000 0.94069 3.13137 -1.05802 1.03552 1.05429 -3.13510 -1.04157 -1.06390 1.02989 3.12342 3.11517 -1.07064 1.02353 1.04297 3.14034 -1.04867 -1.08658 1.01080 3.10497 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00010 0.00002 0.00000 0.00003 -0.00008 -0.00001 0.00005 -0.00006 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00001 0.00000 0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00026 -0.00027 -0.00025 0.00106 0.00104 0.00102 0.00034 0.00043 0.00036 -0.00028 -0.00030 -0.00029 0.00000 -0.00005 -0.00004 0.00009 0.00011 0.00009 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 -0.00017 -0.00015 -0.00015 -0.00015 -0.00013 -0.00013 -0.00016 -0.00014 -0.00014 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00005 0.00003 0.00004 0.00000 -0.00006 -0.00005 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00000 0.00001 -0.00006 -0.00003 0.00006 -0.00003 -0.00010 -0.00010 0.00013 0.00010 0.00000 0.00003 0.00004 -0.00010 -0.00010 0.00008 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00009 -0.00004 0.00002 -0.00012 0.00008 -0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00010 -0.00008 -0.00002 -0.00001 0.00000 -0.00003 -0.00006 -0.00001 0.00003 0.00002 0.00005 0.00006 0.00002 0.00018 0.00011 0.00013 0.00080 0.00079 0.00081 -0.00045 -0.00053 -0.00041 0.00008 0.00008 0.00009 -0.00025 -0.00030 -0.00017 -0.00041 -0.00051 -0.00057 0.00004 0.00002 -0.00002 0.00006 0.00005 0.00000 -0.00015 -0.00016 -0.00021 0.00034 0.00033 0.00032 0.00034 0.00033 0.00032 0.00032 0.00031 0.00030 -0.00032 -0.00028 -0.00026 -0.00026 -0.00022 -0.00021 -0.00019 -0.00015 -0.00014 0.00001 0.00002 -0.00002 -0.00003 -0.00006 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00010 -0.00008 0.00005 0.00009 0.00004 -0.00003 0.00007 -0.00008 -0.00009 0.00009 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00003 0.00002 -0.00008 0.00011 -0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00010 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00002 0.00001 0.00002 0.00004 0.00006 0.00006 -0.00007 -0.00016 -0.00012 0.00186 0.00182 0.00183 -0.00011 -0.00010 -0.00005 -0.00020 -0.00022 -0.00020 -0.00025 -0.00035 -0.00021 -0.00031 -0.00040 -0.00048 0.00004 0.00002 -0.00002 0.00009 0.00008 0.00003 -0.00009 -0.00010 -0.00015 0.00017 0.00017 0.00016 0.00019 0.00020 0.00019 0.00016 0.00017 0.00016 -0.00036 -0.00029 -0.00030 -0.00031 -0.00024 -0.00025 -0.00025 -0.00019 -0.00019 3.58234 3.59245 2.75158 2.80349 2.75331 2.81009 2.25649 2.90114 2.09689 2.08211 2.08264 2.88530 2.10022 2.09275 2.88686 2.09531 2.09282 2.08881 2.08560 2.08560 2.08894 2.08607 2.08547 2.76896 2.08426 2.08512 1.70424 1.97797 2.01477 1.97062 1.82407 1.93685 1.99859 1.79131 1.94631 1.90220 1.90838 1.89742 1.93642 1.90782 1.91115 1.87065 1.90056 1.90570 1.94370 1.95163 1.89080 1.86116 1.90544 1.90620 1.93470 1.94992 1.90547 1.92494 1.93010 1.93215 1.89297 1.89357 1.88901 1.92388 1.93374 1.92792 1.89456 1.89285 1.88983 1.97004 1.83644 1.90367 1.92833 1.92483 1.89747 3.11908 3.14377 2.97188 -1.19188 0.89381 1.12793 -3.05110 -1.01807 -1.18350 2.91676 0.81666 3.11424 -1.06427 0.99713 -1.10968 0.97510 3.08723 2.94455 -1.24748 0.83482 3.05838 0.95612 -1.15323 0.89330 -1.20896 2.96487 -1.13103 3.04990 0.94054 3.13154 -1.05784 1.03568 1.05448 -3.13490 -1.04138 -1.06374 1.03006 3.12358 3.11481 -1.07094 1.02323 1.04266 3.14010 -1.04891 -1.08684 1.01061 3.10478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.006920 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.514699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 11 5 7 5 8 12 6 13 14 15 9 16 17 10 18 19 20 21 22 23 24 25 12 26 27 1.8957 1.901 1.4561 1.4836 1.457 1.487 1.1941 1.5352 1.1096 1.1018 1.1021 1.5268 1.1114 1.1074 1.5277 1.1088 1.1075 1.1054 1.1036 1.1036 1.1054 1.1039 1.1036 1.4653 1.1029 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 5 5 2 2 2 3 3 6 1 1 1 5 5 14 2 2 2 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 1 1 1 12 12 26 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 8 3 6 13 6 13 13 5 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 97.6477 113.331 115.4403 112.9087 104.5171 110.9778 114.5079 102.629 111.5131 108.9895 109.3382 108.7186 110.9541 109.305 109.4989 107.1833 108.894 109.188 111.3659 111.8187 108.3345 106.6341 109.1753 109.2164 110.8549 111.7156 109.1789 110.2913 110.5876 110.7041 108.4584 108.4931 108.2321 110.2301 110.7892 110.4671 108.5506 108.4528 108.28 112.875 105.225 109.0712 110.4846 110.2839 108.7152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 4 12 11 2 -1 178.7064 -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 11 11 11 6 6 6 7 7 7 5 5 5 8 8 8 5 5 5 2 2 2 3 3 3 13 13 13 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 11 11 11 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 14 15 12 26 27 3 6 13 9 16 17 2 6 13 10 18 19 1 14 15 1 14 15 1 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 170.2806 -68.2809 51.2188 64.5188 -174.9192 -58.4358 -67.8033 167.124 46.7941 178.4443 -60.9653 57.1433 -63.5656 55.8892 176.8976 168.7281 -71.4522 47.8589 175.2303 54.7805 -66.0743 51.177 -69.2727 169.8724 -64.7981 174.7522 53.8974 179.4145 -60.62 59.3307 60.4062 -179.6282 -59.6776 -60.9571 59.0084 178.959 178.4858 -61.3433 58.644 59.7576 179.9284 -60.0843 -62.2565 57.9143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 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0.00374 -0.84470 -0.63818 0.07310 1.15303 -0.20066 -0.13733 0.66318 0.14794 -0.15016 0.24339 0.09470 0.09765 0.01624 -0.34634 -0.35990 -0.71340 -0.83306 0.48780 -0.30984 -0.40095 0.02907 0.04747 0.13847 0.27749 -0.78589 -0.05810 -0.57653 -0.19168 -0.49854 0.29040 -0.02571 -0.09881 -0.04525 0.18515 -0.10455 -0.13442 -0.42349 -0.06738 -0.24897 -0.62994 0.43739 -0.36208 0.51243 0.02202 0.48310 -1.17798 -0.32940 0.15571 -0.19667 -0.38900 -1.22362 -0.21612 -0.18327 -0.13367 -0.22823 0.28560 0.13336 -1.87568 -0.78265 0.12016 -0.71974 -1.23217 0.60032 -0.38758 0.25313 -0.48723 0.58664 -0.23713 0.07079 -0.17109 -0.24324 0.13624 -0.14888 -0.03044 0.10261 0.07266 -0.21648 -0.27594 0.01540 -0.13275 0.09449 -0.00185 -0.01235 -0.00891 -0.08812 -0.03379 0.01272 -0.03293 -0.00477 -0.01207 0.00297 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74108 1.22729 0.97829 1.00775 1.08504 0.84967 1.78886 1.79472 1.81183 0.21269 0.21159 0.20870 0.57559 0.65143 0.87263 0.32910 0.46465 0.90575 1.13235 0.85936 0.94320 0.90355 1.05623 1.19183 1.18817 0.25254 0.35291 0.38298 1.13231 0.85943 0.93928 0.89119 1.27362 1.08696 1.08790 0.44982 0.25547 0.28016 1.16035 0.82967 0.94761 0.72354 0.85270 0.82825 1.06669 0.20402 0.20821 0.16762 1.17453 0.81402 0.76472 0.47106 0.86043 0.72643 0.91255 0.03010 0.05433 0.15655 1.17424 0.81412 0.71918 0.78802 0.89151 0.84083 0.95841 0.13184 0.13051 0.31371 1.17440 0.81415 0.74893 0.59753 0.73393 0.91964 0.93831 0.05328 0.09682 0.12644 1.17439 0.81424 0.74907 0.58690 0.91136 0.94160 0.74282 0.06543 0.17677 0.07328 1.17420 0.81433 0.72773 0.67332 0.93060 0.89590 0.90409 0.21731 0.16956 0.18332 1.17422 0.81429 0.72838 0.67916 0.86730 0.92651 0.93090 0.11368 0.21360 0.22473 1.17416 0.81429 0.71030 0.80576 0.87515 0.97177 0.87663 0.10426 0.27359 0.14692 1.17459 0.81387 0.78408 0.25636 0.81026 0.79723 0.94435 0.19645 0.19286 0.09527 0.51570 0.24751 0.50354 0.19675 0.50930 0.21387 0.51842 0.28587 0.51776 0.28144 0.51472 0.25261 0.51375 0.26533 0.51207 0.27940 0.50997 0.25769 0.51081 0.25829 0.51204 0.27727 0.51670 0.27439 0.51128 0.25460 0.49462 0.20745 0.49831 0.21633 -2.2253 1.6108 -2.5598 3.7549 -80.5509 -78.2520 -83.8877 -2.2818 -14.8501 -1.2557 0.3460 2.6448 -2.9908 -2.2818 -14.8501 -1.2557 -35.6151 36.3381 48.8275 0.3796 22.4982 -33.7489 -8.1870 22.7580 13.4587 19.8019 -2876.0587 -1158.2913 -479.5418 411.2357 -147.7273 392.9893 -31.4669 23.3027 -46.5243 -602.3509 -579.9560 -277.6937 38.6517 -5.9570 149.1149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:9,10,7,8,12,11,6,5,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:5.2,9.1/rA:27SOON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2;s3;s7;s8;s1;s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070815 0.000000 3.096626 2.427911 0.000000 3.812752 5.877189 5.801663 0.000000 2.800794 1.456081 1.457019 5.376743 0.000000 1.895687 2.365946 2.517042 3.946455 1.535202 0.000000 5.252056 1.483560 3.015266 7.353620 2.456048 3.729507 0.000000 3.598623 3.014644 1.487049 5.368656 2.489113 3.019601 3.757449 0.000000 6.484185 2.422918 4.355381 8.005043 3.757807 4.766467 1.526828 4.766640 0.000000 4.712847 4.278709 2.417784 6.577609 3.762306 4.469541 4.642597 1.527667 5.625758 0.000000 1.901029 5.213442 4.826251 2.659209 4.249938 2.857749 6.564352 5.076569 7.579588 6.297061 0.000000 2.815427 5.444421 5.233363 1.194082 4.734365 3.253359 6.898432 5.082905 7.718624 6.328006 1.465296 0.000000 3.041585 2.123280 2.015229 6.112659 1.109630 2.199437 2.637153 3.368628 4.067027 4.425052 4.548799 5.315412 0.000000 2.488149 2.576085 2.875761 3.327644 2.186464 1.101799 4.038229 2.816130 4.836115 4.324780 3.082022 2.950204 3.114074 0.000000 2.479749 2.647216 3.438618 4.158287 2.165670 1.102085 3.948057 4.066576 4.841453 5.525769 2.904759 3.412589 2.490371 1.799771 0.000000 5.365506 2.122252 3.438046 7.819998 2.717644 3.993235 1.111385 4.486907 2.191532 5.347393 6.683904 7.224630 2.429978 4.549040 4.023549 0.000000 5.411783 2.123045 2.668844 7.700029 2.690903 4.126683 1.107432 3.337758 2.194196 3.898918 6.925522 7.256683 2.897927 4.397844 4.584466 1.798862 0.000000 3.024317 3.554923 2.126937 4.412615 2.843852 2.791022 4.574574 1.108786 5.563228 2.183852 4.294755 4.166851 3.751487 2.421332 3.877894 5.244642 4.319142 0.000000 4.250349 2.617663 2.126468 5.474834 2.667605 3.199459 3.350231 1.107463 4.057211 2.193672 5.516668 5.346201 3.673017 2.767933 4.113244 4.270344 3.044238 1.806290 0.000000 7.389007 3.396714 5.064358 9.093839 4.606754 5.749850 2.173380 5.541945 1.105359 6.198689 8.577018 8.780702 4.755582 5.887903 5.823729 2.538852 2.547062 6.432970 4.881934 0.000000 6.656526 2.678996 4.449444 7.777832 4.040708 4.920998 2.175850 4.503501 1.103648 5.309051 7.701423 7.644617 4.597071 4.749155 5.135183 3.107864 2.538348 5.283801 3.613822 1.792305 0.000000 6.609307 2.670086 4.940843 7.882615 4.050853 4.799532 2.177323 5.398880 1.103649 6.437727 7.474361 7.601526 4.313503 4.876816 4.632963 2.539570 3.109284 6.050961 4.680825 1.792696 1.788364 0.000000 5.371052 5.004375 3.393470 6.645075 4.625883 5.134862 5.440536 2.173385 6.237797 1.105420 6.769056 6.580596 5.401004 4.777813 6.203710 6.250877 4.727461 2.525516 2.553767 6.828603 5.746841 7.041608 0.000000 5.444214 4.290335 2.680412 7.497165 3.988648 4.993527 4.290623 2.179328 5.204410 1.103902 7.112372 7.219056 4.528461 4.939257 5.971652 4.988845 3.370027 3.103691 2.533958 5.606265 4.920410 6.134936 1.793599 0.000000 4.538050 4.891460 2.652921 6.766271 4.079955 4.722747 5.269675 2.175006 6.419504 1.103575 6.204516 6.394785 4.557479 4.742523 5.789559 5.807406 4.522490 2.530255 3.106673 6.968340 6.228592 7.206096 1.792232 1.789052 0.000000 2.435494 6.183681 5.511297 3.223342 5.095968 3.822810 7.480585 5.778059 8.575805 6.845329 1.102940 2.120076 5.281763 4.100061 3.912919 7.543143 7.770414 4.944161 6.348908 9.545428 8.718430 8.506249 7.303097 7.707254 6.592640 0.000000 2.490407 5.189925 5.226383 3.212634 4.368430 2.980881 6.504036 5.658093 7.444922 6.977390 1.103393 2.117915 4.528731 3.353140 2.607604 6.503260 7.019315 5.012139 5.982891 8.430415 7.673776 7.195698 7.524533 7.693024 6.951143 1.793020 0.000000 1.0104014 0.3859292 0.3391122 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= 154 154 154 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5192 LenP2D= 16786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.56D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -916.036490714603 -916.065331488955 -0.028840774352 -916.203314144259 -0.137982655304 -915.698244778568 0.505069365691 -916.224700446795 -0.526455668227 -916.281410639836 -0.056710193041 -916.281473826605 -0.000063186769 -916.281509849614 -0.000036023008 -916.281519263966 -0.000009414352 -916.281636022090 -0.000116758124 -916.281636141989 -0.000000119899 -916.281636106493 0.000000035496 -916.281636219258 -0.000000112765 -916.281636240673 -0.000000021415 -916.281636241276 -0.000000000602 -916.281636241330 -0.000000000055 -916.281636241336 -0.000000000005 -916.281636241 17 9.134621415712e+02 -3.823775195077e+03 1.160056299340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75514130e-01 6.33733875e-01 -1.00710452e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011208905 -0.032731744 -0.019833545 0.008711611 0.012756602 0.004158978 -0.015304079 -0.011964097 -0.019289455 0.024077564 0.009338352 0.081676467 0.001230418 0.011690465 0.003815781 0.005986371 0.020339594 0.006903455 -0.002613854 -0.000894262 0.005438445 0.000829310 -0.008180051 0.003586784 -0.004460063 0.005411066 0.002717854 -0.005891939 -0.001074591 0.003508959 0.021714051 -0.002357741 -0.014794982 -0.007462999 -0.007378464 -0.066792347 0.005676137 0.002175234 0.000889243 -0.004119618 -0.002240574 -0.002997995 0.000263473 -0.001343135 -0.004148544 -0.003382491 0.001800313 -0.004199679 -0.001758680 0.010474164 -0.005141075 -0.001560615 -0.000151785 0.006720427 -0.000164852 -0.001277832 0.002456846 -0.006256854 0.002352313 -0.000738845 -0.000678777 -0.003496932 0.002282643 0.002447081 0.002039458 -0.003055504 -0.001710604 -0.002785510 0.006904384 -0.000704407 -0.003603215 0.003548342 0.000430653 -0.003416029 -0.003169931 -0.002728274 0.006011102 0.005159064 -0.001359658 -0.001492700 0.004394228 0.081676467 0.014346059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.311168392403 -916.311177265273 -0.000008872869 -916.311177259536 0.000000005737 -916.311177323075 -0.000000063539 -916.311177368111 -0.000000045037 -916.311177372465 -0.000000004354 -916.311177372518 -0.000000000053 -916.311177372528 -0.000000000010 -916.311177373 8 9.126252897923e+02 -3.759546546784e+03 1.128468198342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -88.102079 -18.773087 -18.768507 -14.025389 -10.006328 -9.978158 -9.961002 -9.947691 -9.939674 -9.938250 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0.892509 0.898726 0.908388 0.943773 0.957104 0.979873 0.994665 1.044169 1.065934 1.071164 1.073115 1.078646 1.087093 1.096080 1.105848 1.123212 1.133080 1.172506 1.183480 1.236962 1.269455 1.290287 1.311885 1.321291 1.685188 1.781549 5.131078 5.144036 5.251731 7.357421 22.393716 22.450292 22.507315 22.537524 22.581011 22.599134 22.626257 22.634646 31.472769 41.518982 41.545643 191.590999 121.096382 29.117357 29.117426 22.047932 15.961308 15.957289 15.950376 15.959848 15.959807 15.955569 15.956642 15.956629 18.393877 17.453595 17.460909 17.475242 2.358351 2.649370 2.208625 1.737248 1.540896 1.536193 1.582496 2.027451 1.534511 1.607314 1.557417 1.402206 1.451357 1.321796 1.067375 1.161212 1.079455 1.056227 1.450168 1.216875 1.444810 1.327794 1.203619 1.373927 1.533748 1.429890 1.302505 1.823275 1.612766 1.604423 1.793076 2.132106 2.164236 2.292049 1.907690 2.044486 1.736389 2.079077 1.897832 1.982695 1.529016 1.772244 1.257276 1.290822 1.403164 1.461771 1.592150 1.518276 1.112938 1.314600 1.466165 1.371425 1.251995 1.289141 1.068287 1.338105 1.050117 1.181292 1.211339 1.322744 1.343033 1.707307 1.775119 1.422784 1.310233 1.329432 1.412467 1.298470 1.547944 1.334939 1.412769 1.526543 1.556323 1.659486 1.605713 1.866467 1.997764 1.680904 2.087073 1.980161 1.992946 2.006700 2.072513 1.869741 2.146971 2.167689 1.955789 2.318380 2.231399 2.151618 2.530949 2.452776 2.323774 2.520493 3.140860 2.754908 2.975614 2.745743 2.963337 3.274204 2.919973 3.081570 3.315247 3.071835 2.898199 3.015807 3.036060 2.998290 2.618317 2.584920 2.590935 2.563100 2.679776 2.655161 2.676761 2.719819 2.714316 2.893629 2.892677 2.840317 2.733528 2.828127 3.565461 3.139561 5.235334 5.088805 13.882496 13.835209 13.866733 29.704582 57.411470 57.403045 57.403927 57.412295 57.385590 57.385339 57.382253 57.381698 80.061233 105.844600 105.849174 495.143855 9.126252897923D+02 PT1989.200S 2018-04-12T20:39:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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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 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 -88.10208 -18.77309 -18.76851 -14.02539 -10.00633 -9.97816 -9.96100 -9.94769 -9.93967 -9.93825 -9.89122 -9.88530 -7.70219 -5.72609 -5.72129 -5.71029 -0.96814 -0.91112 -0.84775 -0.76045 -0.71645 -0.68093 -0.67874 -0.61125 -0.57230 -0.55425 -0.52004 -0.48028 -0.46233 -0.45607 -0.44276 -0.42444 -0.41486 -0.40425 -0.38202 -0.37318 -0.35197 -0.34294 -0.33854 -0.33220 -0.31950 -0.31679 -0.31396 -0.31026 -0.30019 -0.29999 -0.28661 -0.25862 -0.22753 -0.22100 -0.21071 -0.05640 -0.02066 -0.00745 0.02874 0.06497 0.07004 0.08295 0.08633 0.09537 0.10362 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-0.50795 0.00494 0.21616 0.17025 0.25743 -0.04344 -0.30491 -0.03089 0.23038 0.26788 -0.40860 -0.26197 0.21534 -0.36712 0.34183 -0.12536 -0.87905 0.67737 0.07527 -0.44723 0.46539 0.25871 0.77475 -0.85806 0.01556 -0.42094 0.36524 0.02186 0.20864 0.49090 0.61762 -1.18775 -0.94194 0.04071 -1.98349 -0.20304 -0.42897 0.23357 -0.23430 0.21582 -0.08318 0.40286 -0.16084 0.07248 -0.32323 0.21715 0.08097 0.10734 0.05830 -0.13477 -0.31128 -0.01743 -0.14564 0.08483 -0.01414 -0.01280 -0.06415 0.07450 -0.02579 0.00006 -0.03645 0.01284 -0.01076 -0.00328 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22728 0.97853 1.00803 1.08476 0.87256 1.78787 1.79836 1.80738 0.21305 0.21126 0.20985 0.55811 0.69414 0.80994 0.34734 0.59589 0.83199 1.13241 0.85933 0.94481 0.92018 1.09805 1.09944 1.20933 0.31318 0.29104 0.40921 1.13242 0.85934 0.94732 0.90630 1.21050 1.12130 1.07449 0.40934 0.30511 0.28443 1.16046 0.82960 0.95574 0.75245 0.82498 0.82471 1.05315 0.22016 0.22279 0.16838 1.17459 0.81402 0.76237 0.49664 0.83422 0.72574 0.91380 0.04926 0.04073 0.15208 1.17432 0.81413 0.71775 0.80265 0.88818 0.83244 0.92947 0.12675 0.17732 0.26185 1.17444 0.81422 0.74732 0.59798 0.76601 0.88835 0.92059 0.08661 0.08193 0.13230 1.17442 0.81425 0.74599 0.60550 0.93893 0.90705 0.73508 0.11885 0.11683 0.07157 1.17423 0.81435 0.72682 0.68016 0.92520 0.88974 0.90222 0.21478 0.16764 0.18398 1.17423 0.81434 0.72658 0.68401 0.88562 0.90440 0.92580 0.16087 0.18749 0.21865 1.17425 0.81430 0.71297 0.80407 0.84473 0.97778 0.85673 0.13424 0.24900 0.13573 1.17467 0.81393 0.78994 0.28411 0.78943 0.77846 0.93565 0.20159 0.20363 0.07423 0.51526 0.26720 0.50777 0.19174 0.50830 0.21189 0.51545 0.28997 0.51396 0.26749 0.51467 0.26742 0.51384 0.26808 0.50785 0.28503 0.50876 0.26315 0.50890 0.26347 0.50774 0.28524 0.50939 0.26976 0.50857 0.26009 0.49996 0.20591 0.50100 0.20767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N C C C C C C C C H H H H H H H H H H H H H H H 0.222590 -0.276982 -0.250546 -0.012437 0.036561 -0.724849 -0.209742 -0.228478 -0.679126 -0.681990 -0.703799 -0.045645 0.217542 0.300490 0.279810 0.194588 0.218542 0.217909 0.218080 0.207116 0.228090 0.227626 0.207019 0.220844 0.231333 0.294125 0.291330 0.00000 -4.43991561e-01 6.96642951e-01 -9.02410771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1285 1.7707 -2.2937 3.1097 -78.1067 -79.0163 -84.4706 -1.6996 -14.5395 -0.5773 2.4245 1.5149 -3.9394 -1.6996 -14.5395 -0.5773 0.6589 48.1346 63.2908 -5.6185 30.9433 -22.9542 -5.0334 23.4512 13.3070 24.8530 -2628.5361 -1533.7888 -584.0039 433.7523 -116.0033 420.5944 -8.7485 42.7580 -16.8640 -648.6804 -564.7936 -355.3926 53.6305 -7.4627 162.3039 0 -916.3111774 9.863E-9 1.008E-5 1.802556,1.1262778,-2.9288338,-1.2635849,-10.809792,-0.4292187 C01 [X(C8H15N1O2S1)] -0.4439916 0.696643 -0.9024108 @ 0.000001168 0.000007156 0.000003731 0.000007970 -0.000000177 0.000004635 -0.000000390 0.000015667 -0.000000420 0.000000011 -0.000010693 0.000002003 -0.000031740 -0.000037683 0.000000947 0.000030129 0.000010230 -0.000004604 -0.000003035 -0.000007394 -0.000004815 -0.000017803 0.000003924 -0.000018281 -0.000001105 0.000007346 0.000017652 0.000000303 0.000008210 -0.000001064 -0.000004715 0.000003180 0.000017530 -0.000001531 0.000009791 -0.000026693 0.000001302 0.000015839 0.000003054 -0.000013342 0.000002949 0.000009118 0.000004606 -0.000005732 -0.000000869 0.000002059 0.000003796 0.000004417 0.000001671 -0.000003281 -0.000000210 0.000001922 -0.000005102 -0.000000096 0.000015288 -0.000000107 0.000001116 0.000004624 -0.000005702 0.000006781 0.000000573 -0.000005652 0.000005908 0.000000880 -0.000001934 0.000007232 -0.000001593 -0.000006568 -0.000009203 -0.000000699 -0.000010044 -0.000003466 0.000005398 -0.000000025 -0.000013976 -0.000006368 -0.000000462 -0.000007329 0.000004415 0.000012470 0.000006901 174.15609999999998 AuxInfo=1/0/N:9,10,7,8,12,11,6,5,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:5.2,9.1/rA:27SOON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2;s3;s7;s8;s1;s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290015 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15609999999998 0 1 AuxInfo=1/0/N:9,10,7,8,12,11,6,5,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:5.2,9.1/rA:27SOON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2;s3;s7;s8;s1;s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31412.inp" -scrdir="/scratch/" chk=000290015-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 000290015 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 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000045 0.087468 0.028437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.002137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.1418961820 158 360 158 51 51 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:9,10,7,8,12,11,6,5,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:5.2,9.1/rA:27SOON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2;s3;s7;s8;s1;s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070814 0.000000 3.096626 2.427910 0.000000 3.812752 5.877189 5.801663 0.000000 2.800794 1.456081 1.457018 5.376744 0.000000 1.895687 2.365945 2.517041 3.946455 1.535203 0.000000 5.252056 1.483560 3.015267 7.353620 2.456048 3.729507 0.000000 3.598623 3.014643 1.487049 5.368656 2.489113 3.019601 3.757449 0.000000 6.484184 2.422918 4.355381 8.005043 3.757807 4.766466 1.526827 4.766640 0.000000 4.712846 4.278708 2.417783 6.577609 3.762306 4.469541 4.642597 1.527667 5.625757 0.000000 1.901029 5.213442 4.826250 2.659209 4.249938 2.857749 6.564352 5.076569 7.579588 6.297061 0.000000 2.815427 5.444421 5.233363 1.194083 4.734365 3.253359 6.898432 5.082905 7.718624 6.328006 1.465295 0.000000 3.041585 2.123280 2.015229 6.112661 1.109631 2.199438 2.637153 3.368629 4.067026 4.425052 4.548801 5.315413 0.000000 2.488149 2.576085 2.875761 3.327644 2.186464 1.101799 4.038229 2.816130 4.836115 4.324780 3.082023 2.950205 3.114075 0.000000 2.479749 2.647216 3.438617 4.158288 2.165670 1.102085 3.948056 4.066576 4.841453 5.525769 2.904759 3.412590 2.490371 1.799772 0.000000 5.365506 2.122252 3.438047 7.819998 2.717644 3.993235 1.111385 4.486907 2.191531 5.347392 6.683905 7.224631 2.429977 4.549040 4.023549 0.000000 5.411783 2.123045 2.668845 7.700029 2.690902 4.126683 1.107432 3.337758 2.194195 3.898918 6.925522 7.256684 2.897927 4.397844 4.584466 1.798862 0.000000 3.024317 3.554922 2.126936 4.412615 2.843852 2.791022 4.574574 1.108786 5.563228 2.183852 4.294755 4.166851 3.751487 2.421332 3.877894 5.244642 4.319142 0.000000 4.250349 2.617663 2.126468 5.474835 2.667605 3.199459 3.350232 1.107463 4.057210 2.193672 5.516668 5.346202 3.673018 2.767933 4.113244 4.270344 3.044238 1.806290 0.000000 7.389008 3.396715 5.064359 9.093840 4.606754 5.749851 2.173381 5.541945 1.105360 6.198689 8.577019 8.780703 4.755583 5.887903 5.823729 2.538852 2.547063 6.432971 4.881934 0.000000 6.656526 2.678997 4.449444 7.777832 4.040708 4.920998 2.175850 4.503501 1.103648 5.309051 7.701423 7.644617 4.597072 4.749155 5.135183 3.107864 2.538349 5.283801 3.613823 1.792305 0.000000 6.609306 2.670087 4.940843 7.882615 4.050853 4.799531 2.177323 5.398880 1.103649 6.437726 7.474361 7.601526 4.313503 4.876816 4.632963 2.539570 3.109284 6.050961 4.680825 1.792696 1.788364 0.000000 5.371052 5.004375 3.393470 6.645075 4.625883 5.134862 5.440537 2.173385 6.237797 1.105421 6.769056 6.580596 5.401005 4.777813 6.203710 6.250877 4.727461 2.525516 2.553768 6.828604 5.746842 7.041608 0.000000 5.444214 4.290335 2.680413 7.497165 3.988648 4.993528 4.290624 2.179328 5.204410 1.103902 7.112372 7.219056 4.528461 4.939257 5.971652 4.988845 3.370027 3.103690 2.533959 5.606265 4.920410 6.134936 1.793599 0.000000 4.538050 4.891460 2.652921 6.766271 4.079954 4.722747 5.269676 2.175007 6.419503 1.103575 6.204515 6.394785 4.557480 4.742522 5.789558 5.807406 4.522491 2.530254 3.106673 6.968341 6.228593 7.206096 1.792232 1.789052 0.000000 2.435494 6.183680 5.511297 3.223342 5.095968 3.822810 7.480584 5.778059 8.575805 6.845329 1.102940 2.120075 5.281763 4.100061 3.912919 7.543143 7.770414 4.944161 6.348908 9.545428 8.718430 8.506248 7.303097 7.707254 6.592640 0.000000 2.490407 5.189925 5.226383 3.212635 4.368430 2.980881 6.504036 5.658093 7.444922 6.977390 1.103394 2.117915 4.528731 3.353141 2.607604 6.503260 7.019316 5.012139 5.982891 8.430415 7.673777 7.195698 7.524533 7.693024 6.951143 1.793019 0.000000 C8H15NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:9,10,7,8,12,11,6,5,4,2,3,1/E:(1,2)(3,4)(10,11)/CRV:5.2,9.1/rA:27SOON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s2s3;s1s5;s2;s3;s7;s8;s1;s4s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0104015 0.3859292 0.3391122 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= 5671 NPrTT= 27791 LenC2= 5192 LenP2D= 16786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.56D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -916.071776757577 -916.082904889438 -0.011128131861 -916.219789222868 -0.136884333430 -915.744804743386 0.474984479482 -916.262595697329 -0.517790953943 -916.310952956914 -0.048357259584 -916.311164006010 -0.000211049096 -916.311211086638 -0.000047080629 -916.311227102185 -0.000016015546 -916.311195113017 0.000031989167 -916.311194940093 0.000000172924 -916.311195206729 -0.000000266635 -916.311195232807 -0.000000026078 -916.311195288237 -0.000000055430 -916.311195289439 -0.000000001202 -916.311195289490 -0.000000000051 -916.311195289496 -0.000000000006 -916.311195289 17 9.126251345520e+02 -3.759546155689e+03 1.128467929665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.38D+02 3.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 1.13D+02 2.34D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 5.17D-01 1.18D-01. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 2.31D-04 1.34D-03. 43 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 1.85D-08 1.97D-05. 4 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 1.48D-12 1.60D-07. 1 vectors produced by pass 6 Test12= 6.50D-15 1.19D-09 XBig12= 2.42D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.347 -1.007 104.595 -2.204 -0.626 105.996 193.224 -0.694 161.510 -9.136 -9.286 207.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011.200S 2018-04-12T20:43:53.000+02:00 -88.10211 -18.77308 -18.76851 -14.02539 -10.00633 -9.97816 -9.96100 -9.94769 -9.93967 -9.93826 -9.89122 -9.88529 -7.70222 -5.72611 -5.72131 -5.71031 -0.96814 -0.91112 -0.84775 -0.76046 -0.71645 -0.68092 -0.67874 -0.61126 -0.57230 -0.55425 -0.52004 -0.48028 -0.46233 -0.45607 -0.44276 -0.42444 -0.41486 -0.40424 -0.38203 -0.37318 -0.35196 -0.34294 -0.33853 -0.33219 -0.31950 -0.31679 -0.31396 -0.31026 -0.30020 -0.29999 -0.28662 -0.25862 -0.22753 -0.22099 -0.21073 -0.05641 -0.02065 -0.00746 0.02874 0.06497 0.07004 0.08295 0.08633 0.09538 0.10362 0.11267 0.11822 0.12664 0.13168 0.14490 0.15246 0.16056 0.16697 0.17119 0.17481 0.17626 0.17953 0.18274 0.18589 0.19581 0.19893 0.21467 0.21656 0.25221 0.26231 0.27068 0.27262 0.28106 0.28867 0.29463 0.30023 0.30619 0.31721 0.32688 0.33137 0.34519 0.35023 0.36125 0.37714 0.41040 0.41558 0.43571 0.45122 0.46376 0.46825 0.48907 0.52421 0.55646 0.58153 0.58247 0.61059 0.65321 0.65882 0.75049 0.76277 0.80132 0.82041 0.83727 0.85429 0.87032 0.89253 0.89872 0.90838 0.94377 0.95709 0.97987 0.99467 1.04415 1.06593 1.07117 1.07312 1.07865 1.08709 1.09607 1.10584 1.12320 1.13307 1.17250 1.18347 1.23697 1.26945 1.29027 1.31187 1.32127 1.68520 1.78156 5.13108 5.14402 5.25171 7.35739 22.39372 22.45029 22.50732 22.53753 22.58101 22.59913 22.62626 22.63465 31.47276 41.51898 41.54564 191.59097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N C C C C C C C C H H H H H H H H H H H H H H H 0.222546 -0.276991 -0.250519 -0.012443 0.036553 -0.725005 -0.209733 -0.228486 -0.679003 -0.681928 -0.703725 -0.045601 0.217555 0.300539 0.279847 0.194569 0.218514 0.217896 0.218090 0.207100 0.228055 0.227596 0.206998 0.220829 0.231324 0.294117 0.291308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N C C C C C C C C 0.222546 -0.276991 -0.250519 -0.012443 0.254108 -0.144619 0.203350 0.207499 -0.016252 -0.022778 -0.118300 -0.045601 0.00000 6.78621684e-01 -4.98938802e-01 -8.87411807e-01 1.39346586e+02 -1.00715901e+00 1.04595412e+02 -2.20371427e+00 -6.26366693e-01 1.05995923e+02 -6.6377 -4.9016 0.0003 0.0009 0.0017 3.7823 21.7148 32.9545 41.6795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6033 32.9246 41.6697 50.9555 74.1624 96.7821 109.3254 148.1110 158.1940 204.2695 209.2315 226.0470 237.6523 247.9593 299.0947 342.1273 362.4403 402.2604 476.8658 550.1824 620.4242 664.8913 708.7328 758.8475 811.5480 821.9965 840.7497 868.4072 884.8807 935.9840 962.1607 990.3194 1025.6957 1044.0444 1078.7037 1109.5124 1119.9129 1136.8105 1140.4554 1174.2664 1188.2613 1236.6949 1246.2227 1251.9481 1258.2977 1310.1124 1355.8639 1366.8904 1373.4540 1395.4127 1397.2765 1418.6261 1451.2672 1459.8692 1460.7895 1478.4397 1481.6547 1492.0027 1495.6195 2192.6148 2950.9902 2967.8845 2992.0439 2992.9525 2994.1121 3022.3263 3027.2207 3031.7643 3035.3548 3090.3517 3091.4244 3097.9562 3100.6293 3101.2057 3112.2604 5.9552 5.8636 2.5059 2.9528 2.3684 3.5831 2.2191 2.6284 5.1970 2.6479 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