Gaussian 09 GINC-KIMIK2107 CBGUSER 000142737 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.1506 0 1 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19SCCCCC3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s6;s7s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21443.inp" -scrdir="/scratch/" chk=000142737.chk nprocshared=8 mem=21GB #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 000142737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 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 R19 R20 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 4 5 3 4 10 11 5 12 13 6 14 7 15 8 16 9 17 9 18 19 1.8091 1.8022 1.5349 1.5344 1.0972 1.0977 1.5261 1.099 1.0966 1.5028 1.095 1.5037 1.0949 1.3428 1.0895 1.3432 1.0906 1.4466 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 10 2 2 2 5 5 12 1 1 1 2 2 6 1 1 1 3 3 7 4 4 8 5 5 9 6 6 9 7 7 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 4 10 11 10 11 11 5 12 13 12 13 13 2 6 14 6 14 14 3 7 15 7 15 15 8 16 16 9 17 17 9 18 18 8 19 19 92.1623 110.1621 110.4411 108.7937 111.7563 109.8415 105.7178 109.6054 108.7616 110.7754 109.4551 112.1864 105.9411 105.0575 110.2251 109.1498 112.7877 110.6154 108.9158 102.0752 113.2349 109.035 112.759 110.7463 108.8324 128.4114 114.8734 116.7148 130.5004 113.6893 115.8038 129.1921 117.0448 113.7565 130.0285 116.7008 113.2706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 5 5 4 4 4 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 2 2 14 14 1 1 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 6 14 3 7 15 5 12 13 5 12 13 5 12 13 1 6 14 1 6 14 1 6 14 1 7 15 1 7 15 1 7 15 8 16 8 16 8 16 9 17 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 19 35.2058 -86.5675 153.8514 -42.853 78.6385 -160.0472 -14.469 105.1611 -138.7926 109.4653 -130.9046 -14.8583 -134.926 -15.296 100.7504 -16.808 103.2801 -134.4629 -139.977 -19.889 102.368 103.0165 -136.8955 -14.6385 38.7597 -83.0594 154.716 -80.4442 157.7367 35.5121 162.2573 40.4382 -81.7864 50.0061 -130.2355 -67.0638 112.6946 169.729 -10.5126 -38.109 142.8725 77.1678 -101.8507 -159.5373 21.4442 0.7956 179.7968 -178.959 0.0422 0.0863 -179.7614 179.088 -0.7596 -6.1351 173.7167 174.8367 -5.3114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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= 3081 NPrTT= 15096 LenC2= 3034 LenP2D= 10986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.34D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00953 0.01283 0.01596 0.01955 0.02013 0.02081 0.02407 0.02877 0.03736 0.03991 0.04424 0.05018 0.05104 0.05408 0.06175 0.07489 0.07808 0.08021 0.08135 0.08917 0.09757 0.10669 0.13288 0.15936 0.15984 0.16003 0.16025 0.18489 0.18969 0.20627 0.21495 0.21964 0.26893 0.27262 0.29803 0.30808 0.31935 0.33821 0.33990 0.34030 0.34099 0.34238 0.34423 0.34765 0.34836 0.34896 0.34935 0.37534 0.54567 0.54663 RFO step: Lambda=-3.64893167D-08. 1 2 3 0.00208517 0.00000300 0.00000000 0.00001719 0.00001703 0.00001703 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.65070 3.59854 2.94402 2.96468 2.08519 2.08754 2.92347 2.08857 2.09218 2.85242 2.08139 2.86129 2.08678 2.59434 2.07718 2.59922 2.08093 2.77298 2.07714 2.07907 1.52872 1.92847 1.91706 1.92136 1.89305 1.92416 1.87885 1.87340 1.93173 1.93238 1.89244 1.94146 1.89237 1.85327 1.90875 1.83758 1.98107 1.94398 1.93160 1.78204 2.00084 1.84030 1.97786 1.93918 1.91610 2.19565 2.03391 2.05358 2.27488 1.98490 2.02337 2.25366 2.03284 1.99640 2.28760 2.00953 1.98519 0.55496 -1.58892 2.61829 -0.81025 1.33555 -2.83812 -0.46107 1.60108 -2.58314 1.62675 -2.59428 -0.49533 -2.59051 -0.52835 1.57060 -0.15047 1.94707 -2.14200 -2.25270 -0.15516 2.03895 1.97732 -2.20832 -0.01421 0.86161 -1.29970 2.81645 -1.22585 2.89603 0.72899 2.97799 0.81668 -1.35036 1.04782 -2.08304 -1.01798 2.13434 3.06451 -0.06635 -0.67731 2.47211 1.35909 -1.77468 -2.74454 0.40487 -0.06833 3.10074 3.06242 -0.05169 0.05414 -3.13578 -3.09542 -0.00215 -0.15621 3.03318 2.95838 -0.13542 0.00007 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 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 0.00000 0.00000 -0.00027 0.00018 0.00043 0.00003 0.00001 -0.00003 0.00021 -0.00006 -0.00004 -0.00005 0.00007 -0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00010 0.00012 0.00025 -0.00023 0.00004 -0.00038 0.00020 0.00058 -0.00027 0.00000 0.00004 -0.00049 0.00013 -0.00021 0.00068 -0.00015 0.00012 -0.00025 -0.00019 0.00033 -0.00009 -0.00022 0.00018 -0.00016 -0.00006 0.00039 -0.00026 -0.00013 -0.00027 0.00013 0.00014 0.00022 -0.00015 -0.00007 -0.00004 0.00004 0.00001 0.00161 0.00120 0.00116 0.00041 0.00082 0.00054 0.00369 0.00393 0.00391 0.00397 0.00421 0.00420 0.00424 0.00448 0.00446 -0.00324 -0.00246 -0.00283 -0.00366 -0.00288 -0.00325 -0.00371 -0.00293 -0.00330 -0.00245 -0.00267 -0.00260 -0.00248 -0.00270 -0.00264 -0.00237 -0.00259 -0.00252 -0.00142 -0.00171 -0.00171 -0.00200 -0.00130 -0.00160 -0.00142 -0.00158 -0.00092 -0.00108 -0.00105 -0.00120 -0.00012 -0.00006 0.00018 0.00024 -0.00010 0.00004 0.00006 0.00020 0.00149 0.00136 0.00144 0.00130 0.00022 -0.00025 -0.00003 -0.00004 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00009 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00010 -0.00002 -0.00011 -0.00010 -0.00002 0.00012 -0.00008 0.00016 0.00008 0.00004 0.00006 -0.00009 -0.00008 0.00000 0.00009 0.00003 -0.00012 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00008 0.00006 -0.00007 0.00004 0.00000 0.00007 0.00027 0.00025 0.00017 0.00031 0.00030 0.00021 0.00025 0.00024 0.00015 -0.00017 -0.00030 -0.00005 -0.00020 -0.00032 -0.00007 -0.00015 -0.00027 -0.00003 -0.00015 -0.00021 -0.00008 -0.00011 -0.00017 -0.00004 -0.00014 -0.00020 -0.00007 -0.00002 -0.00001 0.00011 0.00012 -0.00001 0.00000 -0.00002 0.00018 0.00005 0.00025 -0.00012 0.00009 -0.00001 -0.00004 -0.00002 -0.00005 0.00006 0.00016 -0.00015 -0.00005 -0.00011 -0.00020 -0.00008 -0.00018 -0.00005 -0.00008 0.00041 0.00000 0.00000 -0.00002 0.00025 -0.00005 -0.00006 -0.00008 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00006 -0.00004 -0.00009 0.00001 0.00001 0.00017 0.00030 0.00020 -0.00027 0.00002 -0.00043 0.00018 0.00068 -0.00033 -0.00007 0.00002 -0.00042 0.00012 -0.00028 0.00058 -0.00018 0.00023 -0.00034 -0.00002 0.00043 -0.00005 -0.00017 0.00010 -0.00026 -0.00006 0.00050 -0.00024 -0.00026 -0.00023 0.00015 0.00008 0.00022 -0.00013 -0.00010 -0.00007 0.00007 0.00000 0.00169 0.00126 0.00109 0.00044 0.00083 0.00061 0.00394 0.00418 0.00406 0.00428 0.00453 0.00441 0.00447 0.00471 0.00459 -0.00342 -0.00275 -0.00289 -0.00387 -0.00320 -0.00333 -0.00386 -0.00319 -0.00332 -0.00260 -0.00288 -0.00268 -0.00260 -0.00288 -0.00268 -0.00251 -0.00279 -0.00258 -0.00143 -0.00172 -0.00162 -0.00191 -0.00131 -0.00160 -0.00145 -0.00140 -0.00085 -0.00080 -0.00116 -0.00111 -0.00014 -0.00011 0.00015 0.00018 -0.00002 0.00020 -0.00007 0.00015 0.00138 0.00116 0.00134 0.00113 3.65066 3.59846 2.94443 2.96468 2.08520 2.08752 2.92372 2.08853 2.09211 2.85234 2.08143 2.86131 2.08679 2.59436 2.07718 2.59916 2.08089 2.77288 2.07715 2.07908 1.52889 1.92877 1.91727 1.92109 1.89308 1.92373 1.87904 1.87408 1.93140 1.93230 1.89246 1.94104 1.89249 1.85299 1.90933 1.83740 1.98130 1.94364 1.93158 1.78247 2.00079 1.84013 1.97796 1.93892 1.91605 2.19615 2.03367 2.05332 2.27465 1.98505 2.02346 2.25388 2.03271 1.99630 2.28753 2.00960 1.98519 0.55665 -1.58766 2.61938 -0.80981 1.33638 -2.83751 -0.45713 1.60527 -2.57908 1.63103 -2.58976 -0.49092 -2.58604 -0.52364 1.57520 -0.15389 1.94432 -2.14488 -2.25657 -0.15836 2.03562 1.97347 -2.21151 -0.01753 0.85901 -1.30258 2.81377 -1.22845 2.89315 0.72631 2.97548 0.81390 -1.35294 1.04639 -2.08476 -1.01960 2.13243 3.06320 -0.06795 -0.67876 2.47070 1.35824 -1.77548 -2.74570 0.40376 -0.06847 3.10063 3.06257 -0.05151 0.05412 -3.13558 -3.09548 -0.00200 -0.15483 3.03434 2.95973 -0.13429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.008693 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.801672e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 4 5 3 4 10 11 5 12 13 6 14 7 15 8 16 9 17 9 18 19 1.9319 1.9043 1.5579 1.5688 1.1034 1.1047 1.547 1.1052 1.1071 1.5094 1.1014 1.5141 1.1043 1.3729 1.0992 1.3754 1.1012 1.4674 1.0992 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 4 4 10 2 2 2 5 5 12 1 1 1 2 2 6 1 1 1 3 3 7 4 4 8 5 5 9 6 6 9 7 7 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 4 10 11 10 11 11 5 12 13 12 13 13 2 6 14 6 14 14 3 7 15 7 15 15 8 16 16 9 17 17 9 18 18 8 19 19 87.589 110.4933 109.8395 110.0859 108.464 110.2465 107.6504 107.3379 110.6798 110.7169 108.4289 111.2372 108.425 106.1843 109.3633 105.2854 113.507 111.3818 110.6728 102.1036 114.6395 105.4416 113.323 111.1069 109.7847 125.8016 116.5343 117.6615 130.3413 113.7265 115.9308 129.1251 116.4731 114.3853 131.0698 115.1375 113.7428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 5 4 4 4 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 2 2 14 14 1 1 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 6 14 3 7 15 5 12 13 5 12 13 5 12 13 1 6 14 1 6 14 1 6 14 1 7 15 1 7 15 1 7 15 8 16 8 16 8 16 9 17 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 31.7966 -91.0382 150.0171 -46.4237 76.5216 -162.6121 -26.4174 91.7354 -148.0033 93.2057 -148.6416 -28.3802 -148.4252 -30.2725 89.9889 -8.6212 111.559 -122.7274 -129.0704 -8.8903 116.8233 113.2922 -126.5277 -0.8141 49.3667 -74.4671 161.3706 -70.2358 165.9305 41.7681 170.6261 46.7924 -77.3699 60.0355 -119.3495 -58.3262 122.2888 175.5837 -3.8014 -38.807 141.6412 77.8702 -101.6816 -157.2508 23.1974 -3.9149 177.6595 175.4639 -2.9617 3.1019 -179.6668 -177.3544 -0.1231 -8.9499 173.7883 169.5028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.1506 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19SCCCCC3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s6;s7s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.658867 0.000000 2.593695 1.534950 0.000000 1.809082 1.534435 2.516781 0.000000 1.802154 2.501372 1.526054 2.601261 0.000000 2.722342 2.529697 3.451401 1.502848 3.266723 0.000000 2.765341 3.226172 2.522999 3.203546 1.503726 3.161097 0.000000 3.235686 3.246808 3.727328 2.563091 3.250462 1.342836 2.529153 0.000000 3.263994 3.491285 3.344392 3.191264 2.586321 2.520144 1.343231 1.446642 0.000000 3.553894 1.097173 2.176278 2.192333 3.164556 2.582493 3.455409 3.108111 3.437062 0.000000 3.252817 1.097732 2.155632 2.168627 3.319599 3.357180 4.255574 4.258968 4.586315 1.749671 0.000000 2.953291 2.156151 1.098996 3.128101 2.157274 4.320018 3.431612 4.745093 4.379785 2.949752 2.259090 0.000000 3.593680 2.180070 1.096601 3.371114 2.189806 4.022801 2.677764 4.050155 3.468268 2.322329 2.777768 1.752803 0.000000 2.402412 2.176423 3.345640 1.095037 3.557905 2.127120 4.281429 3.401896 4.225302 2.819512 2.307531 3.715835 4.244522 0.000000 2.394531 3.422945 2.170604 3.580371 1.094937 4.323028 2.126747 4.246038 3.398675 4.138546 4.077391 2.364968 2.683669 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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 -88.06086 -9.92719 -9.92594 -9.89986 -9.89869 -9.89836 -9.89804 -9.89685 -9.89492 -7.66567 -5.68828 -5.68414 -5.67424 -0.80248 -0.72205 -0.71475 -0.66214 -0.62726 -0.58563 -0.52601 -0.49352 -0.46429 -0.44851 -0.42251 -0.41078 -0.40034 -0.36466 -0.34419 -0.32093 -0.31883 -0.31544 -0.30724 -0.28190 -0.27688 -0.25860 -0.19363 -0.17914 -0.06394 0.02094 0.06441 0.07651 0.08176 0.10779 0.11533 0.11697 0.12650 0.13298 0.15327 0.15471 0.16439 0.17947 0.20681 0.21893 0.23567 0.25257 0.25460 0.27477 0.28999 0.29439 0.30205 0.30899 0.31821 0.33306 0.35055 0.35645 0.37162 0.38005 0.39034 0.40549 0.40799 0.41010 0.42774 0.43743 0.44059 0.46604 0.49684 0.50968 0.54232 0.55183 0.57670 0.59487 0.61630 0.63669 0.66703 0.72006 0.76952 0.77570 0.89032 0.93225 0.93917 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22739 0.97715 1.00843 1.06849 0.86559 1.81130 1.78976 1.79674 0.20897 0.21225 0.21168 0.86455 0.59014 0.67326 0.90254 0.26648 0.50081 1.17429 0.81419 0.72918 0.58365 0.91516 0.86666 0.88561 0.18706 0.10970 0.12200 1.17431 0.81415 0.73009 0.58558 0.91356 0.85985 0.89035 0.19693 0.11344 0.14355 1.17429 0.81404 0.71370 0.76179 0.89535 0.91441 0.84225 0.17283 0.23210 0.09963 1.17428 0.81404 0.71456 0.75817 0.90367 0.89417 0.85634 0.18104 0.18249 0.11127 1.17444 0.81400 0.75630 0.45171 0.89178 0.94346 0.75468 -0.04336 0.13685 0.22385 1.17443 0.81403 0.75453 0.45282 0.89982 0.93216 0.76106 -0.03767 0.13266 0.21919 1.17437 0.81409 0.75390 0.50021 0.93846 0.91120 0.78025 0.10568 -0.00170 0.23487 1.17438 0.81409 0.75407 0.50498 0.93210 0.91215 0.78369 0.07123 0.04094 0.23089 0.51607 0.23638 0.51896 0.24585 0.51793 0.23448 0.51704 0.24789 0.51736 0.20181 0.51535 0.20323 0.52173 0.25749 0.52144 0.26248 0.52141 0.27361 0.52153 0.27507 -0.3157 -0.0539 -1.9648 1.9907 -58.4903 -54.4478 -66.8465 0.7403 0.7015 -0.1711 1.4379 5.4804 -6.9183 0.7403 0.7015 -0.1711 31.3636 -3.1000 -33.8063 5.7541 -2.8432 -15.7659 5.8411 -2.5151 -5.4655 2.9372 -618.9799 -473.7116 -369.8777 2.7329 20.0130 3.3398 -0.2924 27.9723 -7.5331 -183.3447 -181.7714 -147.3398 -3.6969 0.7256 3.1747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19SCCCCC3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s6;s7s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.807651 0.000000 2.693501 1.557908 0.000000 1.931869 1.568839 2.568986 0.000000 1.904266 2.501370 1.547031 2.654963 0.000000 2.818543 2.574629 3.592824 1.509437 3.358406 0.000000 2.884953 3.139014 2.557474 3.225622 1.514128 3.241606 0.000000 3.354847 3.203244 3.843529 2.566634 3.320556 1.372865 2.587875 0.000000 3.390689 3.374614 3.404943 3.183984 2.623117 2.565232 1.375448 1.467395 0.000000 3.608480 1.103437 2.193513 2.185257 3.026219 2.549701 3.150382 2.878089 3.071634 0.000000 3.497870 1.104678 2.197605 2.209311 3.408756 3.349118 4.212512 4.178324 4.469167 1.782434 0.000000 2.918247 2.205611 1.105224 3.091620 2.166995 4.369032 3.477135 4.805480 4.428492 3.061768 2.389617 0.000000 3.719314 2.207517 1.107133 3.472342 2.204514 4.262535 2.742877 4.264402 3.600019 2.378987 2.751775 1.794646 0.000000 2.463158 2.221341 3.336042 1.101424 3.583174 2.159950 4.307042 3.447779 4.247152 2.915112 2.352753 3.581998 4.286043 0.000000 2.442425 3.461127 2.200708 3.641628 1.104276 4.406600 2.154975 4.315088 3.450639 4.044704 4.235368 2.410857 2.676516 4.462679 0.000000 3.608448 3.383109 4.580294 2.229136 4.420270 1.099197 4.316645 2.119938 3.513461 3.320303 3.932386 5.275095 5.266159 2.390717 5.447921 0.000000 3.783827 4.054220 3.196520 4.305220 2.201578 4.315273 1.101178 3.514479 2.104540 4.002255 5.081540 4.022571 3.089601 5.379509 2.367249 5.376296 0.000000 4.349710 4.196829 4.915751 3.523288 4.380845 2.106733 3.478336 1.099177 2.166403 3.730058 5.108158 5.894693 5.258459 4.265835 5.335256 2.373714 4.258622 0.000000 4.436722 4.364130 4.331449 4.254297 3.548501 3.462792 2.094741 2.159565 1.100198 3.898871 5.442029 5.376136 4.328112 5.301015 4.226512 4.276731 2.324341 2.368097 0.000000 1.8520003 1.5393398 1.3281286 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= 117 117 117 117 117 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 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= 3081 NPrTT= 15096 LenC2= 3017 LenP2D= 10907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.52D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.150366277316 -708.195572287609 -0.045206010294 -708.336239060139 -0.140666772530 -708.337374799139 -0.001135738999 -708.340837510916 -0.003462711777 -708.341310189380 -0.000472678463 -708.341348568011 -0.000038378631 -708.341354579524 -0.000006011513 -708.341446093104 -0.000091513580 -708.341446337105 -0.000000244000 -708.341446291822 0.000000045283 -708.341446380570 -0.000000088748 -708.341446388335 -0.000000007765 -708.341446388484 -0.000000000148 -708.341446388569 -0.000000000086 -708.341446388574 -0.000000000004 -708.341446388576 -0.000000000002 -708.341446389 17 7.063025668452e+02 -2.731240377263e+03 7.842620047731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25694518. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24219044e-01 -2.12149218e-02 -7.72996079e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011825090 0.004720247 0.063824403 -0.007159180 0.008118010 -0.015910364 -0.014992141 -0.008763800 -0.012580658 0.012729297 0.012737926 -0.017144563 0.005804479 -0.013659847 -0.017215410 -0.008066978 0.025543017 0.001990220 -0.016996504 -0.020962079 0.001165417 0.014789176 -0.010303029 -0.004420756 0.017645705 0.006422032 -0.004131664 0.005852343 0.001340902 -0.001442471 -0.004038104 0.003470706 -0.000143257 -0.004183695 -0.001935764 0.003829331 0.002933443 -0.004425707 -0.004484984 -0.002403503 0.002269371 0.003872229 -0.003088224 -0.001992048 0.004199377 0.002928150 0.006801109 0.001180719 -0.000094926 -0.007369149 -0.000108296 0.005926856 0.003305067 -0.001167486 0.004238896 -0.005316965 -0.001311787 0.063824403 0.012410819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.355285982793 -708.355294946932 -0.000008964138 -708.355294837149 0.000000109783 -708.355294985116 -0.000000147967 -708.355295007305 -0.000000022189 -708.355295008689 -0.000000001384 -708.355295008761 -0.000000000072 -708.355295008767 -0.000000000007 -708.355295008767 0.000000000000 -708.355295009 9 7.055220035989e+02 -2.706564348671e+03 7.724446163690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25693312. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 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 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 -88.063738 -9.934878 -9.933487 -9.909103 -9.906634 -9.906517 -9.904734 -9.903647 -9.903005 -7.664571 -5.687018 -5.684409 -5.673533 -0.778259 -0.713129 -0.704653 -0.647602 -0.619281 -0.581949 -0.523165 -0.491078 -0.457643 -0.442427 -0.413702 -0.404986 -0.397504 -0.360402 -0.339199 -0.321619 -0.315795 -0.311056 -0.295845 -0.286350 -0.275942 -0.258269 -0.194935 -0.179402 -0.073054 -0.009446 0.045945 0.055686 0.082910 0.104969 0.113275 0.116067 0.123993 0.129146 0.148795 0.153101 0.158247 0.177340 0.198987 0.210486 0.217241 0.244468 0.250487 0.267170 0.283498 0.288208 0.303757 0.306495 0.322313 0.336074 0.340686 0.353009 0.359467 0.376247 0.383386 0.393647 0.399294 0.410867 0.424343 0.427779 0.433698 0.461246 0.479812 0.499344 0.526190 0.533577 0.565490 0.593780 0.611750 0.641019 0.654754 0.682454 0.735599 0.766206 0.873734 0.921409 0.929262 0.947316 0.971431 0.987651 1.001232 1.029915 1.042876 1.101198 1.115800 1.150962 1.187727 1.205806 1.264832 1.277260 1.391520 1.472005 5.166428 5.178240 5.249287 7.437107 22.360598 22.528057 22.533595 22.614114 22.624227 22.662208 22.667991 22.729945 191.676253 121.096177 15.958267 15.958813 15.956458 15.956099 15.956815 15.957880 15.956531 15.958185 18.392937 17.454935 17.458475 17.473218 1.428744 1.535537 1.516450 1.785819 1.529179 1.712687 1.393103 1.592890 0.944336 1.350124 1.161764 1.023423 1.078829 1.260435 1.279887 1.323672 1.277981 1.293783 1.440838 1.260351 1.291061 1.562007 1.344408 1.838905 1.447495 1.887836 1.852127 1.772255 1.119964 1.137927 1.121428 1.149865 1.208422 1.242498 1.279819 1.191444 1.233426 1.184629 1.420639 1.470275 1.347389 1.399929 1.391008 1.216130 1.207516 1.189929 1.297644 1.287589 1.504143 1.567370 1.556872 1.563625 2.008231 1.460073 1.725694 2.083266 1.657565 1.716903 2.376207 2.006803 1.957684 1.726323 2.264056 1.823906 2.508701 2.385224 2.434253 2.035305 1.856613 2.519226 2.341173 2.725591 2.118766 2.200931 2.809570 3.022831 3.016110 3.107112 3.038615 3.081032 3.179099 2.905596 3.118235 2.664550 2.694513 2.626811 2.699390 2.665596 2.757124 2.761532 2.824079 2.956675 13.844985 13.903729 13.863789 29.717704 57.411586 57.408847 57.405977 57.401350 57.390220 57.378414 57.393743 57.387122 495.195953 7.055220035989D+02 PT584.300S 2017-07-17T18:04:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H 0.283448 -0.387511 -0.421816 -0.620386 -0.590027 -0.103710 -0.103034 -0.211334 -0.218521 0.247552 0.235189 0.247595 0.235073 0.280827 0.281425 0.220786 0.216077 0.204976 0.203392 0.00000 -9.90652 -9.90473 -9.90365 -9.90301 -7.66457 -5.68702 -5.68441 -5.67353 -0.77826 -0.71313 -0.70465 -0.64760 -0.61928 -0.58195 -0.52316 -0.49108 -0.45764 -0.44243 -0.41370 -0.40499 -0.39750 -0.36040 -0.33920 -0.32162 -0.31580 -0.31106 -0.29584 -0.28635 -0.27594 -0.25827 -0.19494 -0.17940 -0.07305 -0.00945 0.04595 0.05569 0.08291 0.10497 0.11328 0.11607 0.12399 0.12915 0.14879 0.15310 0.15825 0.17734 0.19899 0.21049 0.21724 0.24447 0.25049 0.26717 0.28350 0.28821 0.30376 0.30650 0.32231 0.33607 0.34069 0.35301 0.35947 0.37625 0.38339 0.39365 0.39929 0.41087 0.42434 0.42778 0.43370 0.46125 0.47981 0.49934 0.52619 0.53358 0.56549 0.59378 0.61175 0.64102 0.65475 0.68245 0.73560 0.76621 0.87373 0.92141 0.92926 0.94732 0.97143 0.98765 1.00123 1.02992 1.04288 1.10120 1.11580 1.15096 1.18773 1.20581 1.26483 1.27726 1.39152 1.47201 5.16643 5.17824 5.24929 7.43711 22.36060 22.52806 22.53360 22.61411 22.62423 22.66221 22.66799 22.72995 191.67625 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 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 -88.06374 -9.93488 -9.93349 -9.90910 -9.90663 -9.90652 -9.90473 -9.90365 -9.90301 -7.66457 -5.68702 -5.68441 -5.67353 -0.77826 -0.71313 -0.70465 -0.64760 -0.61928 -0.58195 -0.52316 -0.49108 -0.45764 -0.44243 -0.41370 -0.40499 -0.39750 -0.36040 -0.33920 -0.32162 -0.31580 -0.31106 -0.29584 -0.28635 -0.27594 -0.25827 -0.19494 -0.17940 -0.07305 -0.00945 0.04595 0.05569 0.08291 0.10497 0.11328 0.11607 0.12399 0.12915 0.14879 0.15310 0.15825 0.17734 0.19899 0.21049 0.21724 0.24447 0.25049 0.26717 0.28350 0.28821 0.30376 0.30650 0.32231 0.33607 0.34069 0.35301 0.35947 0.37625 0.38339 0.39365 0.39929 0.41087 0.42434 0.42778 0.43370 0.46125 0.47981 0.49934 0.52619 0.53358 0.56549 0.59378 0.61175 0.64102 0.65475 0.68245 0.73560 0.76621 0.87373 0.92141 0.92926 0.94732 0.97143 0.98765 1.00123 1.02992 1.04288 1.10120 1.11580 1.15096 1.18773 1.20581 1.26483 1.27726 1.39152 1.47201 5.16643 5.17824 5.24929 7.43711 22.36060 22.52806 22.53360 22.61411 22.62423 22.66221 22.66799 22.72995 191.67625 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00001 -0.00154 -0.00008 0.01129 -0.00501 -0.00273 0.02002 -0.00094 0.01644 -0.00095 0.01297 -0.00521 -0.00002 -0.00805 0.00030 -0.00085 -0.00327 0.00097 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0.07758 -0.35880 0.48543 0.63663 -0.22541 2.23945 -0.42393 -2.64061 -0.22776 0.44490 -1.14718 -0.55793 -2.17421 -0.97850 0.47863 -1.18392 -0.58109 -0.75842 -0.19212 -0.55628 -1.02938 -0.47918 0.75322 -0.62317 1.36110 1.58453 0.45796 -1.69931 -1.71961 1.84269 -2.23494 -0.11273 0.07166 -0.03043 -0.02304 -0.14018 0.02308 -0.07461 -0.02044 0.04145 -0.00101 0.03930 0.05012 -0.00313 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22730 0.97834 1.00808 1.07358 0.88297 1.81083 1.78949 1.79410 0.20951 0.21276 0.21255 0.85214 0.57881 0.63224 0.92938 0.34581 0.52543 1.17435 0.81421 0.72831 0.60997 0.91265 0.86051 0.86764 0.18267 0.11932 0.11915 1.17438 0.81417 0.73080 0.60264 0.90051 0.85238 0.88239 0.18192 0.12359 0.14416 1.17445 0.81405 0.71478 0.76647 0.88438 0.88841 0.80327 0.16139 0.22465 0.11600 1.17443 0.81404 0.71451 0.76353 0.88979 0.86655 0.82965 0.16496 0.19780 0.12205 1.17449 0.81405 0.75740 0.48085 0.88513 0.92901 0.75057 -0.04178 0.12949 0.22832 1.17448 0.81408 0.75475 0.48274 0.88827 0.92234 0.75521 -0.02132 0.11905 0.21626 1.17443 0.81413 0.75416 0.52069 0.93010 0.89587 0.77238 0.10607 -0.00511 0.23207 1.17444 0.81413 0.75433 0.52452 0.91673 0.89979 0.77798 0.07524 0.03344 0.23212 0.51270 0.24051 0.51493 0.25618 0.51368 0.24106 0.51218 0.26325 0.51579 0.22272 0.51203 0.22488 0.51587 0.26501 0.51581 0.27271 0.51653 0.28306 0.51687 0.28807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H 0.195608 -0.388766 -0.406945 -0.547842 -0.537308 -0.107533 -0.105871 -0.194789 -0.202724 0.246792 0.228896 0.245258 0.224567 0.261495 0.263092 0.219124 0.211477 0.200409 0.195061 0.00000 -6.22896226e-02 -4.97275945e-02 -7.76446016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1583 -0.1264 -1.9735 1.9839 -58.5120 -54.4295 -67.0747 0.8643 0.7602 0.3005 1.4934 5.5759 -7.0693 0.8643 0.7602 0.3005 33.9232 -4.9250 -35.4134 6.8413 -2.5419 -16.6563 6.2087 -3.2850 -5.9462 3.8531 -635.0065 -481.0274 -407.4352 -5.3846 28.5432 -6.5962 -3.2263 35.8974 -13.3279 -186.4733 -189.5231 -154.4329 -4.3650 5.7372 -0.9761 0 -708.355295 3.259E-9 2.84E-5 1.1102854,4.1455645,-5.2558499,0.6426182,0.5651618,0.223408 C01 [X(C8H10S1)] -0.0622896 -0.0497276 -0.776446 @ -0.000025114 -0.000085208 0.000023178 -0.000021187 0.000011832 -0.000003993 -0.000038853 -0.000025186 -0.000043442 0.000094077 0.000088209 -0.000066266 0.000013002 0.000030508 0.000061322 -0.000047560 -0.000009434 0.000020917 0.000008342 -0.000016317 -0.000018289 0.000011090 -0.000023330 -0.000003278 -0.000001333 0.000009877 0.000006360 0.000005474 0.000007002 0.000006673 0.000001196 0.000010444 0.000027141 0.000004037 0.000009356 -0.000006763 0.000018771 0.000014021 0.000003949 -0.000015708 -0.000008334 0.000006292 -0.000013088 0.000000841 -0.000006045 0.000009279 -0.000010421 0.000007442 -0.000002460 0.000005677 -0.000010616 -0.000000550 -0.000007142 0.000000661 0.000000583 -0.000002395 -0.000005243 128.1506 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19SCCCCC3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s6;s7s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000142737 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19SCCCCC3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s6;s7s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6657.inp" -scrdir="/scratch/" chk=000142737-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 000142737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 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| 0.000478 0.000100 0.020757 0.006893 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.513000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.2424565462 118 268 118 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 0 128.1506 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19SCCCCC3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s6;s7s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.807651 0.000000 2.693501 1.557908 0.000000 1.931868 1.568839 2.568985 0.000000 1.904266 2.501370 1.547031 2.654963 0.000000 2.818542 2.574629 3.592823 1.509437 3.358406 0.000000 2.884953 3.139014 2.557474 3.225622 1.514128 3.241605 0.000000 3.354847 3.203244 3.843529 2.566634 3.320556 1.372865 2.587874 0.000000 3.390689 3.374614 3.404943 3.183984 2.623118 2.565232 1.375448 1.467395 0.000000 3.608480 1.103437 2.193513 2.185257 3.026219 2.549701 3.150382 2.878089 3.071634 0.000000 3.497869 1.104677 2.197604 2.209311 3.408756 3.349118 4.212511 4.178323 4.469166 1.782434 0.000000 2.918247 2.205610 1.105225 3.091619 2.166995 4.369032 3.477135 4.805480 4.428493 3.061769 2.389616 0.000000 3.719314 2.207516 1.107133 3.472341 2.204514 4.262534 2.742877 4.264401 3.600019 2.378987 2.751775 1.794647 0.000000 2.463157 2.221341 3.336041 1.101424 3.583174 2.159949 4.307042 3.447779 4.247152 2.915112 2.352753 3.581998 4.286042 0.000000 2.442425 3.461126 2.200708 3.641628 1.104275 4.406599 2.154975 4.315087 3.450639 4.044704 4.235368 2.410857 2.676516 4.462678 0.000000 3.608447 3.383109 4.580293 2.229136 4.420271 1.099198 4.316645 2.119938 3.513461 3.320302 3.932386 5.275095 5.266159 2.390717 5.447921 0.000000 3.783827 4.054219 3.196519 4.305220 2.201577 4.315273 1.101178 3.514479 2.104540 4.002254 5.081539 4.022571 3.089600 5.379508 2.367248 5.376296 0.000000 4.349710 4.196830 4.915751 3.523288 4.380846 2.106734 3.478336 1.099177 2.166402 3.730058 5.108158 5.894693 5.258459 4.265835 5.335256 2.373714 4.258622 0.000000 4.436722 4.364130 4.331449 4.254297 3.548501 3.462792 2.094741 2.159565 1.100198 3.898871 5.442029 5.376136 4.328112 5.301015 4.226512 4.276732 2.324341 2.368096 0.000000 C8H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19SCCCCC3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s6;s7s8;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.8520006 1.5393399 1.3281287 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= 3081 NPrTT= 15096 LenC2= 3017 LenP2D= 10907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.52D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.177495205940 -708.204221097953 -0.026725892012 -708.344654079210 -0.140432981257 -708.344957436318 -0.000303357108 -708.353679774525 -0.008722338207 -708.355075964046 -0.001396189522 -708.355139107512 -0.000063143465 -708.355150270081 -0.000011162570 -708.355151031076 -0.000000760995 -708.355283913271 -0.000132882195 -708.355284148203 -0.000000234931 -708.355284144492 0.000000003710 -708.355284155460 -0.000000010968 -708.355284156000 -0.000000000540 -708.355284156145 -0.000000000146 -708.355284156162 -0.000000000016 -708.355284156160 0.000000000002 -708.355284156 17 7.055220860467e+02 -2.706564086878e+03 7.724442601291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25693272. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25689850. 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= 7021 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= 4.99D-15 1.67D-09 XBig12= 2.61D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 7.32D+01 2.15D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 1.95D-01 5.28D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 5.19D-05 8.21D-04. 33 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 6.51D-09 9.92D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 8.61D-13 1.93D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 3.53D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 266 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.458 -3.163 106.900 3.943 -0.164 76.285 187.955 -11.603 237.212 23.626 1.974 138.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.799S 2017-07-17T18:06:48.000+02:00 -88.06375 -9.93487 -9.93348 -9.90911 -9.90664 -9.90653 -9.90473 -9.90366 -9.90301 -7.66458 -5.68703 -5.68442 -5.67354 -0.77826 -0.71314 -0.70466 -0.64761 -0.61929 -0.58196 -0.52317 -0.49108 -0.45763 -0.44243 -0.41371 -0.40499 -0.39751 -0.36041 -0.33920 -0.32162 -0.31580 -0.31106 -0.29585 -0.28635 -0.27595 -0.25827 -0.19495 -0.17941 -0.07306 -0.00945 0.04594 0.05568 0.08294 0.10496 0.11327 0.11606 0.12399 0.12915 0.14879 0.15309 0.15825 0.17732 0.19897 0.21048 0.21723 0.24447 0.25048 0.26714 0.28349 0.28820 0.30374 0.30650 0.32231 0.33608 0.34068 0.35301 0.35944 0.37629 0.38338 0.39365 0.39930 0.41088 0.42433 0.42776 0.43373 0.46122 0.47981 0.49934 0.52617 0.53355 0.56546 0.59377 0.61172 0.64096 0.65478 0.68247 0.73554 0.76621 0.87373 0.92141 0.92927 0.94730 0.97142 0.98763 1.00123 1.02993 1.04289 1.10119 1.11580 1.15095 1.18772 1.20581 1.26484 1.27725 1.39152 1.47200 5.16638 5.17820 5.24925 7.43709 22.36060 22.52806 22.53359 22.61411 22.62423 22.66221 22.66799 22.72994 191.67624 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 C C C C C C C C H H H H H H H H H H 0.195370 -0.388864 -0.407145 -0.547412 -0.537001 -0.107569 -0.105921 -0.194808 -0.202792 0.246798 0.228901 0.245297 0.224570 0.261431 0.263004 0.219139 0.211488 0.200428 0.195085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.195370 0.086834 0.062722 -0.285981 -0.273996 0.111570 0.105568 0.005620 -0.007707 0.00000 6.77159122e-02 1.72861008e-01 7.58070555e-01 1.01457662e+02 -3.16278185e+00 1.06900141e+02 3.94268730e+00 -1.63745892e-01 7.62849147e+01 -21.1270 -0.0022 -0.0012 0.0018 5.0471 11.2216 114.7361 205.6524 234.5884 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 114.5803 205.6498 234.5786 291.9643 359.4887 408.4141 439.0133 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