Gaussian 09 GINC-KIMIK2032 CBGUSER 000215200 EM64L-G09RevD.01 24-Nov-2017 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 226.18759999999986 0 1 AuxInfo=1/0/N:16,10,11,15,14,8,6,7,9,12,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25SOOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s6;s9s10;s1s5s6;s3s4s7;s1;s5s14;s2;s8;s10;s11;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26157.inp" -scrdir="/scratch/" chk=000215200.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 000215200 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 6 7 7 7 8 9 10 10 11 14 14 15 16 16 16 12 14 9 16 13 25 13 12 15 8 10 12 8 9 13 17 11 11 18 19 15 20 21 22 23 24 1.7842 1.7367 1.3546 1.4501 1.3834 0.9961 1.213 1.3185 1.4112 1.3897 1.4254 1.4512 1.4197 1.4082 1.4652 1.0984 1.428 1.3747 1.0962 1.0916 1.3646 1.0758 1.0868 1.0999 1.0922 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 13 12 8 8 10 8 8 9 6 6 7 2 2 7 6 6 11 9 9 10 1 1 5 3 3 4 1 1 15 5 5 14 2 2 2 22 22 23 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 16 25 15 10 12 12 9 13 13 7 17 17 7 11 11 11 18 18 10 19 19 5 6 6 4 7 7 15 20 20 14 21 21 22 23 24 23 24 24 90.4352 122.3012 111.955 112.0766 119.285 121.8522 118.859 117.9933 116.1695 125.8014 121.7394 120.7416 117.5168 130.4938 109.1096 120.3802 120.2267 118.9852 120.7881 120.2964 118.0125 121.691 112.106 120.6757 127.208 117.7926 110.6774 131.4988 109.6467 121.7337 128.6196 115.7319 117.1247 127.1432 109.9453 110.7614 101.2625 111.7175 111.3004 111.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 16 16 9 9 9 25 25 15 15 12 12 10 10 12 12 8 8 12 12 8 8 10 10 9 9 13 13 8 8 13 13 8 8 9 9 2 2 7 7 6 6 18 18 1 1 20 20 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 12 12 14 14 9 9 16 16 16 13 13 12 12 15 15 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 15 5 6 15 20 7 11 22 23 24 4 7 1 6 14 21 7 17 7 17 11 18 11 18 1 5 1 5 6 17 6 17 2 11 2 11 3 4 3 4 10 19 10 19 9 19 9 19 5 21 5 21 0.5728 179.4833 -0.4936 179.5769 -1.6463 176.8466 68.0729 -55.8825 -174.1333 -1.2233 176.978 -0.4808 -179.3043 0.0978 -179.7281 0.6362 -178.8134 179.9265 0.4768 -1.9223 178.1667 178.7661 -1.145 25.5563 -155.7111 -155.1505 23.5821 1.8626 -178.6708 -176.0887 3.378 175.2289 -3.1203 -7.0383 174.6124 -32.117 145.7584 150.1136 -32.011 -176.7597 3.1237 1.9118 -178.2049 0.6612 -179.2177 -179.4293 0.6917 0.3385 -179.8558 -179.7382 0.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6228 LenP2D= 20642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00351 0.00769 0.01128 0.01535 0.01789 0.01802 0.01928 0.01958 0.01990 0.02026 0.02056 0.02097 0.02183 0.02246 0.02344 0.02654 0.03936 0.04912 0.05930 0.10418 0.10739 0.15363 0.15893 0.15990 0.15994 0.16022 0.16072 0.16110 0.16420 0.16715 0.22262 0.22615 0.22985 0.23527 0.24448 0.24844 0.24946 0.24998 0.25224 0.25482 0.25973 0.27513 0.30559 0.33672 0.33909 0.34020 0.34109 0.34637 0.34780 0.35187 0.36411 0.37259 0.38247 0.38505 0.39106 0.40325 0.41897 0.42585 0.42889 0.46266 0.48007 0.48557 0.48931 0.49602 0.52719 0.59702 0.90680 0.94390 RFO step: Lambda=-3.69561446D-08. 1 2 0.00073829 0.00000062 0.00000059 0.00000002 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 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 3.51093 3.38480 2.62211 2.78998 2.66338 1.87969 2.37635 2.51318 2.63749 2.66251 2.70128 2.76738 2.69203 2.71364 2.80292 2.06780 2.69119 2.63821 2.06740 2.06691 2.61837 2.05502 2.06063 2.07850 2.09040 2.08031 1.52396 2.13579 1.88767 1.96708 2.06506 2.14286 2.07519 2.06610 2.05225 2.15784 2.13499 2.10325 2.04445 2.23547 1.97183 2.07583 2.10085 2.06988 2.11216 2.12003 2.04526 2.11734 1.97090 2.12725 2.18503 2.09873 1.95754 2.22544 1.93574 2.09859 2.24885 2.02710 2.07672 2.17937 1.92527 1.93141 1.82248 1.91588 1.94509 1.92221 0.00125 3.13995 -0.00104 3.14037 -0.53657 2.59411 1.55957 -0.56402 -2.63186 -0.03855 3.04895 -0.00111 -3.13970 0.00028 -3.14066 0.00930 -3.09777 3.13702 0.02995 -0.04371 3.12343 3.11121 -0.00484 0.03220 -3.11265 -3.12335 0.01499 0.05769 -3.11733 -2.96183 0.14634 3.03999 -0.09013 -0.23160 2.92147 -0.40760 2.67509 2.86303 -0.33747 -3.07341 0.03308 0.05837 -3.11832 0.00973 -3.09532 3.12516 0.02011 0.00070 -3.14159 -3.14069 0.00021 0.00005 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00016 0.00003 -0.00001 0.00003 -0.00007 0.00000 0.00006 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00009 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00006 0.00008 0.00003 -0.00010 0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00010 0.00005 0.00005 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00113 0.00096 0.00048 0.00048 0.00043 -0.00029 -0.00013 0.00007 0.00002 -0.00008 -0.00005 0.00009 0.00006 0.00011 0.00008 -0.00009 -0.00015 -0.00011 -0.00017 -0.00032 -0.00027 -0.00030 -0.00025 0.00000 0.00003 0.00030 0.00033 -0.00026 -0.00009 -0.00059 -0.00042 -0.00025 -0.00008 0.00007 0.00025 0.00024 0.00021 0.00009 0.00006 0.00000 0.00003 0.00007 0.00009 0.00005 0.00002 0.00001 -0.00003 0.00010 -0.00001 -0.00002 0.00000 -0.00007 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00009 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00009 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00010 -0.00006 0.00000 -0.00002 0.00002 -0.00009 0.00005 0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00004 0.00006 -0.00006 0.00005 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00006 0.00006 0.00001 -0.00012 0.00008 0.00004 0.00019 -0.00001 0.00008 -0.00005 -0.00056 -0.00027 0.00114 0.00129 0.00120 0.00031 0.00017 -0.00041 -0.00020 0.00049 0.00023 0.00006 0.00021 0.00001 0.00015 -0.00010 -0.00001 -0.00004 0.00005 0.00044 0.00021 0.00039 0.00016 0.00009 -0.00005 0.00008 -0.00006 0.00009 -0.00022 0.00011 -0.00019 0.00056 0.00041 0.00055 0.00040 -0.00007 -0.00013 0.00019 0.00012 -0.00003 0.00004 -0.00012 -0.00005 -0.00033 -0.00006 -0.00019 0.00008 0.00026 0.00003 -0.00003 0.00004 -0.00014 0.00000 0.00005 -0.00006 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00012 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00003 -0.00004 0.00002 0.00010 0.00005 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00011 0.00008 0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00007 -0.00004 -0.00005 -0.00007 0.00011 0.00002 0.00008 -0.00010 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00017 0.00012 0.00006 -0.00009 0.00005 0.00004 0.00015 0.00000 0.00007 -0.00002 0.00057 0.00069 0.00162 0.00177 0.00163 0.00002 0.00004 -0.00034 -0.00017 0.00041 0.00018 0.00015 0.00027 0.00011 0.00023 -0.00019 -0.00016 -0.00015 -0.00012 0.00012 -0.00005 0.00009 -0.00009 0.00009 -0.00002 0.00038 0.00027 -0.00017 -0.00030 -0.00049 -0.00062 0.00031 0.00034 0.00062 0.00065 0.00017 0.00007 0.00028 0.00018 -0.00003 0.00007 -0.00005 0.00004 -0.00028 -0.00004 -0.00018 0.00006 3.51119 3.38483 2.62209 2.79001 2.66325 1.87970 2.37641 2.51312 2.63750 2.66254 2.70129 2.76736 2.69207 2.71365 2.80304 2.06778 2.69117 2.63822 2.06740 2.06691 2.61837 2.05503 2.06063 2.07849 2.09034 2.08034 1.52392 2.13581 1.88777 1.96713 2.06504 2.14287 2.07519 2.06608 2.05226 2.15783 2.13499 2.10323 2.04447 2.23536 1.97191 2.07586 2.10088 2.06989 2.11213 2.11999 2.04533 2.11731 1.97085 2.12718 2.18515 2.09875 1.95762 2.22534 1.93578 2.09856 2.24885 2.02709 2.07674 2.17936 1.92511 1.93153 1.82254 1.91579 1.94515 1.92225 0.00140 3.13995 -0.00097 3.14035 -0.53600 2.59480 1.56119 -0.56226 -2.63023 -0.03853 3.04899 -0.00144 -3.13987 0.00069 -3.14048 0.00945 -3.09750 3.13713 0.03018 -0.04389 3.12326 3.11106 -0.00497 0.03232 -3.11270 -3.12326 0.01490 0.05778 -3.11735 -2.96144 0.14661 3.03981 -0.09043 -0.23209 2.92085 -0.40729 2.67542 2.86366 -0.33682 -3.07324 0.03316 0.05864 -3.11814 0.00970 -3.09525 3.12510 0.02015 0.00042 3.14156 -3.14087 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.004126 0.000738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.391323e-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 6 7 7 7 8 9 10 10 11 14 14 15 16 16 16 12 14 9 16 13 25 13 12 15 8 10 12 8 9 13 17 11 11 18 19 15 20 21 22 23 24 1.8579 1.7912 1.3876 1.4764 1.4094 0.9947 1.2575 1.3299 1.3957 1.4089 1.4295 1.4644 1.4246 1.436 1.4832 1.0942 1.4241 1.3961 1.094 1.0938 1.3856 1.0875 1.0904 1.0999 1.1062 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 13 12 8 8 10 8 8 9 6 6 7 2 2 7 6 6 11 9 9 10 1 1 5 3 3 4 1 1 15 5 5 14 2 2 2 22 22 23 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 16 25 15 10 12 12 9 13 13 7 17 17 7 11 11 11 18 18 10 19 19 5 6 6 4 7 7 15 20 20 14 21 21 22 23 24 23 24 24 87.3166 122.3717 108.1555 112.7052 118.3193 122.7766 118.8995 118.3791 117.5854 123.6352 122.3261 120.5074 117.1386 128.083 112.9777 118.9364 120.3701 118.5954 121.018 121.4689 117.1849 121.3148 112.9242 121.8826 125.193 120.2482 112.1589 127.5084 110.91 120.2404 128.8496 116.144 118.9875 124.8684 110.3099 110.6619 104.4206 109.7721 111.4456 110.1346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 16 16 9 9 9 25 25 15 15 12 12 10 10 12 12 8 8 12 12 8 8 10 10 9 9 13 13 8 8 13 13 8 8 9 9 2 2 7 7 6 6 18 18 1 1 20 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 12 12 14 14 9 9 16 16 16 13 13 12 12 15 15 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 5 6 15 20 7 11 22 23 24 4 7 1 6 14 21 7 17 7 17 11 18 11 18 1 5 1 5 6 17 6 17 2 11 2 11 3 4 3 4 10 19 10 19 9 19 9 19 5 21 5 0.0714 179.9059 -0.0596 179.93 -30.7433 148.6315 89.357 -32.3161 -150.7946 -2.2085 174.6922 -0.0633 -179.8914 0.016 -179.9465 0.5329 -177.4889 179.738 1.7162 -2.5042 178.9591 178.2592 -0.2775 1.8447 -178.3418 -178.9546 0.8589 3.3055 -178.6097 -169.7002 8.3846 174.1783 -5.1639 -13.2699 167.3878 -23.3535 153.2711 164.0398 -19.3356 -176.0935 1.8955 3.3441 -178.6668 0.5574 -177.3488 179.0582 1.1521 0.0403 180.0004 -179.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.18759999999986 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AuxInfo=1/0/N:16,10,11,15,14,8,6,7,9,12,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25SOOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s6;s9s10;s1s5s6;s3s4s7;s1;s5s14;s2;s8;s10;s11;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.936899 0.000000 4.942807 4.454798 0.000000 6.605548 3.113217 2.313735 0.000000 2.673081 6.499542 6.344653 7.314991 0.000000 2.910413 4.238527 4.131113 4.868475 2.481562 0.000000 4.650868 2.538783 2.400706 2.460225 4.962619 2.482150 0.000000 3.232770 3.781809 2.724860 3.646786 3.757713 1.408942 1.424563 0.000000 5.562539 1.387563 3.745874 3.072723 5.187802 2.862312 1.435995 2.456845 0.000000 4.223849 3.653194 5.017579 5.172257 2.926415 1.429456 2.849366 2.437068 2.460272 0.000000 5.361333 2.344404 4.858135 4.441670 4.321854 2.451591 2.463556 2.804407 1.424115 1.396079 0.000000 1.857906 5.698585 5.029402 6.135259 1.329918 1.464433 3.835600 2.522633 4.326005 2.492234 3.776816 0.000000 5.409940 3.128225 1.409402 1.257513 6.228181 3.799060 1.483244 2.487229 2.573256 4.318057 3.842501 5.002237 0.000000 1.791162 8.192814 6.710700 8.248681 2.360515 3.960701 6.138657 4.724848 6.812462 4.955021 6.284788 2.519618 7.069464 0.000000 2.626709 7.830624 7.150724 8.383484 1.395699 3.678335 6.103521 4.780859 6.491155 4.309734 5.701914 2.269268 7.248495 1.385580 0.000000 7.684558 1.476392 4.339865 2.835410 7.603898 5.238579 3.129920 4.495443 2.509727 4.889260 3.679731 6.678948 3.135035 9.091069 8.876571 0.000000 2.780311 4.677432 2.293152 3.850743 4.100137 2.178934 2.156107 1.094231 3.434627 3.438849 3.898242 2.772463 2.637889 4.487420 4.859919 5.187810 0.000000 4.535417 4.515860 6.074658 6.246459 2.574746 2.176514 3.943248 3.422800 3.455362 1.094019 2.172558 2.680159 5.409578 4.865385 3.948904 5.809166 4.338874 0.000000 6.348047 2.484494 5.832762 5.129138 4.994987 3.452240 3.439163 3.897672 2.155850 2.175458 1.093763 4.665071 4.714559 7.122417 6.390251 3.865187 4.991355 2.528379 0.000000 2.520482 9.227825 7.431984 9.108639 3.406786 5.010554 7.093700 5.669887 7.844846 6.040590 7.362986 3.589553 7.924597 1.087471 2.234449 10.079104 5.299955 5.941852 8.209139 0.000000 3.688786 8.633739 8.223768 9.382492 2.147589 4.603531 7.070420 5.792710 7.333420 5.018901 6.409717 3.270582 8.269051 2.199186 1.090439 9.740052 5.933153 4.455642 6.974542 2.691548 0.000000 7.971810 2.125275 4.100324 2.181603 8.128508 5.686794 3.344831 4.765522 3.029176 5.489316 4.333327 7.117279 2.897194 9.476432 9.363517 1.099897 5.317859 6.466116 4.607777 10.432417 10.272423 0.000000 7.262763 2.134462 3.903671 2.966342 7.383548 5.035350 2.975363 4.212908 2.684149 4.879725 3.858586 6.401715 2.955073 8.709174 8.587313 1.106190 4.797463 5.829155 4.212782 9.657829 9.481996 1.804604 0.000000 8.622709 2.049667 5.423990 3.862822 8.330020 6.067370 4.144660 5.466999 3.302840 5.528091 4.228511 7.505312 4.235739 9.950998 9.640176 1.100855 6.218383 6.337558 4.141950 10.960407 10.446495 1.818530 1.809394 0.000000 5.754032 5.024558 0.994691 2.357364 7.285951 5.093070 3.249442 3.687068 4.505655 5.952828 5.707864 5.966312 1.962012 7.537562 8.049825 4.710903 3.205728 7.017969 6.637380 8.198664 9.129073 4.263023 4.327243 5.767619 0.000000 1.0250697 0.2573286 0.2094310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6212 LenP2D= 20516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.46D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1101.74279802785 -1101.63850375601 0.104294271841 -1101.92314052191 -0.284636765898 -1101.98482655350 -0.061686031595 -1102.05169967659 -0.066873123085 -1102.05667026489 -0.004970588307 -1102.05800004909 -0.001329784193 -1102.05810194518 -0.000101896090 -1102.05812244932 -0.000020504140 -1102.05813689303 -0.000014443715 -1102.05813629033 0.000000602697 -1102.05813723440 -0.000000944068 -1102.05813729160 -0.000000057196 -1102.05813731194 -0.000000020343 -1102.05813731404 -0.000000002104 -1102.05813731414 -0.000000000100 -1102.05813731416 -0.000000000013 -1102.05813731417 -0.000000000012 -1102.05813731 18 1.098700024537e+03 -4.865091990388e+03 1.527187912713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35264538e-02 5.49561799e-01 -4.95222513e-01 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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017548808 0.038234607 -0.020731033 0.012549334 -0.006406964 0.000030807 -0.019583264 0.019835517 -0.015841951 0.061250101 -0.000079733 0.033628595 -0.015835892 -0.012651618 0.006786760 -0.006021210 -0.007795997 0.002058592 -0.005828344 0.003387107 -0.000217610 0.002130400 0.009008819 -0.002860727 -0.012770113 -0.019109548 0.004436950 -0.014583642 -0.003512587 0.002914723 0.003479971 0.002257698 0.000827625 -0.000728250 -0.002424385 0.002140637 -0.036809086 0.008016280 -0.018891224 -0.011786522 0.003140390 0.000845624 0.007203024 -0.026849515 0.011431495 0.013401442 -0.013446409 0.004997691 0.000710385 -0.003442398 0.000316860 -0.000060523 0.001811097 -0.000286973 0.001758335 -0.000081775 -0.000890081 -0.005354119 0.005058123 -0.001474052 -0.003030198 0.000779824 0.000171122 0.002868916 0.001397796 -0.004227321 0.002228236 0.005035404 -0.005170661 0.006283876 0.003226412 -0.002968183 0.000978333 -0.005388144 0.002972336 0.061250101 0.013316357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.07679101363 -1102.07680720788 -0.000016194249 -1102.07680617945 0.000001028428 -1102.07680748016 -0.000001300707 -1102.07680748987 -0.000000009712 -1102.07680750259 -0.000000012717 -1102.07680750309 -0.000000000508 -1102.07680750314 -0.000000000043 -1102.07680750313 0.000000000004 -1102.07680750 9 1.097787342342e+03 -4.830335636116e+03 1.510394832776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127879 -18.816040 -18.806342 -18.773200 -14.014179 -10.048259 -9.993527 -9.977994 -9.949508 -9.944774 -9.944469 -9.942986 -9.938186 -9.930827 -9.925702 -9.920215 -7.729201 -5.750671 -5.746513 -5.741175 -1.022947 -0.981614 -0.940730 -0.895684 -0.802609 -0.738961 -0.728926 -0.715033 -0.675730 -0.643926 -0.609451 -0.580886 -0.556563 -0.537297 -0.508252 -0.486756 -0.463167 -0.455866 -0.445511 -0.426384 -0.414578 -0.413519 -0.405413 -0.396618 -0.388666 -0.380636 -0.378942 -0.357722 -0.347372 -0.343623 -0.336732 -0.326538 -0.306315 -0.286944 -0.274461 -0.261685 -0.250075 -0.241370 -0.239713 -0.234507 -0.199635 -0.096043 -0.090128 -0.032970 -0.017396 -0.016726 0.018439 0.030224 0.035809 0.039344 0.094423 0.100058 0.108154 0.119043 0.131554 0.136288 0.146355 0.150184 0.160982 0.168958 0.174398 0.187430 0.195619 0.204367 0.218077 0.224503 0.229882 0.255093 0.256784 0.259340 0.274873 0.276483 0.284236 0.298828 0.300724 0.308561 0.316533 0.320094 0.331693 0.341062 0.350898 0.351802 0.357927 0.372470 0.373887 0.378633 0.386980 0.396950 0.402662 0.411769 0.416678 0.422159 0.440733 0.448866 0.468280 0.474682 0.486021 0.508591 0.512556 0.520405 0.569402 0.574709 0.580674 0.596788 0.602934 0.612049 0.621314 0.629374 0.647985 0.657943 0.682778 0.693463 0.716078 0.737635 0.774117 0.788812 0.805948 0.813180 0.844311 0.848034 0.863468 0.882991 0.886990 0.900614 0.923674 0.952449 0.959463 0.995088 1.016575 1.055359 1.077932 1.096017 1.105440 1.117202 1.133703 1.158053 1.181101 1.194874 1.226545 1.267401 1.356101 1.442161 1.463281 1.566237 1.708308 1.749345 5.080591 5.120834 5.232489 7.431789 22.254251 22.386998 22.469839 22.512389 22.521665 22.572941 22.611657 22.623597 22.682129 22.712758 22.772190 31.523434 41.445508 41.537749 41.542443 191.692006 121.095911 29.116260 29.116411 29.116922 22.045936 15.956819 15.956693 15.953939 15.958220 15.953655 15.955949 15.955343 15.953486 15.953055 15.954198 15.953679 18.392361 17.455000 17.460148 17.470028 2.494439 2.555170 2.855286 1.844935 1.560054 2.118535 1.757178 1.648138 1.778477 1.765326 1.744249 1.609255 1.722369 1.691015 1.614167 1.665143 1.557247 1.563113 1.434394 1.824418 1.527355 1.393184 1.437349 1.574371 1.521144 1.546187 1.238249 1.691437 1.669916 1.725036 1.607696 1.741412 1.567149 2.231578 2.091275 1.693521 1.513331 2.018869 1.902307 1.969198 1.656187 1.906913 1.717687 1.681866 1.943173 1.910874 2.006811 1.895750 2.128275 1.897959 1.454962 1.835324 1.672094 1.559492 1.476103 1.569652 1.488925 2.095828 1.549187 1.045545 1.463765 1.617576 1.528966 1.601943 1.190387 1.750285 1.165785 1.513009 1.516516 1.506152 1.686190 1.674628 1.495412 1.803296 1.650781 1.546975 1.892407 1.663012 1.635004 1.534137 2.008164 1.479333 1.503958 1.482307 2.396243 1.988121 2.046845 1.853871 1.825392 2.382902 1.950207 1.943502 2.531542 1.938424 2.611983 2.407716 1.624752 2.136501 2.267387 2.394094 2.147104 2.589145 2.645100 2.519409 2.756678 2.368606 2.752230 2.179906 2.955252 2.403110 2.416337 2.627247 2.448691 2.393110 2.722479 2.784602 2.847602 2.420588 2.825006 2.572652 2.780775 2.707397 2.966868 2.700357 2.719502 2.705601 2.879217 2.889584 2.809852 2.849273 2.740255 3.099252 2.890984 2.853202 2.763123 2.886121 3.021262 2.715794 2.786803 2.907686 2.770310 2.934064 3.916263 4.793545 5.235357 5.387585 13.838982 13.884644 13.871400 29.789891 57.410748 57.400243 57.405985 57.391861 57.406536 57.401809 57.395935 57.405363 57.391462 57.399156 57.382786 80.068811 105.854718 105.842249 105.841168 495.284550 1.097787342342D+03 PT2459.800S 2017-11-24T06:00:08.000+01:00 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 25 S O O O N C C C C C C C C C C C H H H H H H H H H 0.286694 -0.235340 -0.435981 -0.235503 -0.032349 0.565800 0.159521 -0.435344 0.196252 -0.367524 -0.356001 -0.407243 0.086337 -0.509050 -0.222184 -0.530890 0.276021 0.275271 0.265126 0.280539 0.264017 0.277504 0.221388 0.227963 0.384975 0.00000 -10.04826 -9.99353 -9.97799 -9.94951 -9.94477 -9.94447 -9.94299 -9.93819 -9.93083 -9.92570 -9.92022 -7.72920 -5.75067 -5.74651 -5.74118 -1.02295 -0.98161 -0.94073 -0.89568 -0.80261 -0.73896 -0.72893 -0.71503 -0.67573 -0.64393 -0.60945 -0.58089 -0.55656 -0.53730 -0.50825 -0.48676 -0.46317 -0.45587 -0.44551 -0.42638 -0.41458 -0.41352 -0.40541 -0.39662 -0.38867 -0.38064 -0.37894 -0.35772 -0.34737 -0.34362 -0.33673 -0.32654 -0.30631 -0.28694 -0.27446 -0.26169 -0.25007 -0.24137 -0.23971 -0.23451 -0.19963 -0.09604 -0.09013 -0.03297 -0.01740 -0.01673 0.01844 0.03022 0.03581 0.03934 0.09442 0.10006 0.10815 0.11904 0.13155 0.13629 0.14636 0.15018 0.16098 0.16896 0.17440 0.18743 0.19562 0.20437 0.21808 0.22450 0.22988 0.25509 0.25678 0.25934 0.27487 0.27648 0.28424 0.29883 0.30072 0.30856 0.31653 0.32009 0.33169 0.34106 0.35090 0.35180 0.35793 0.37247 0.37389 0.37863 0.38698 0.39695 0.40266 0.41177 0.41668 0.42216 0.44073 0.44887 0.46828 0.47468 0.48602 0.50859 0.51256 0.52041 0.56940 0.57471 0.58067 0.59679 0.60293 0.61205 0.62131 0.62937 0.64799 0.65794 0.68278 0.69346 0.71608 0.73764 0.77412 0.78881 0.80595 0.81318 0.84431 0.84803 0.86347 0.88299 0.88699 0.90061 0.92367 0.95245 0.95946 0.99509 1.01658 1.05536 1.07793 1.09602 1.10544 1.11720 1.13370 1.15805 1.18110 1.19487 1.22655 1.26740 1.35610 1.44216 1.46328 1.56624 1.70831 1.74935 5.08059 5.12083 5.23249 7.43179 22.25425 22.38700 22.46984 22.51239 22.52166 22.57294 22.61166 22.62360 22.68213 22.71276 22.77219 31.52343 41.44551 41.53775 41.54244 191.69201 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 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97853 1.00671 1.09406 0.85420 1.79178 1.79758 1.80549 0.21117 0.21036 0.20980 0.62226 0.69564 0.78817 0.34854 0.53774 0.83594 1.13230 0.85942 0.94279 0.89455 0.99657 1.23557 1.20423 0.17379 0.40922 0.40579 1.13236 0.85939 0.95212 0.89626 1.19938 0.99692 1.24845 0.42959 0.22976 0.49474 1.13253 0.85916 0.97351 0.86539 1.04534 1.29187 1.04001 0.22619 0.45804 0.36567 1.15976 0.83032 0.88622 0.75020 0.92557 1.11645 0.88213 -0.05831 0.25579 0.28713 1.17430 0.81389 0.75170 0.42054 0.89340 0.92250 0.81058 -0.22550 -0.35187 0.19512 1.17426 0.81396 0.74510 0.43534 0.90751 0.88043 0.84678 -0.11726 -0.10435 0.26239 1.17437 0.81385 0.74909 0.63380 0.90789 0.95899 0.74302 0.08776 0.16919 0.21795 1.17449 0.81386 0.77553 0.34515 0.78868 0.93256 0.79167 -0.02118 0.02269 0.17775 1.17441 0.81398 0.75784 0.56259 0.94551 0.92409 0.73190 0.12944 0.12178 0.21377 1.17435 0.81404 0.75070 0.55914 0.91537 0.93242 0.78016 0.00929 0.16420 0.24189 1.17453 0.81381 0.75621 0.69898 0.93097 0.79489 0.80700 -0.05840 0.19687 0.27374 1.17463 0.81384 0.80145 0.26521 0.85851 0.83861 0.74469 0.11983 0.12726 0.15859 1.17445 0.81418 0.76203 0.59058 0.85952 0.91377 0.82333 0.13561 0.11601 0.29991 1.17443 0.81423 0.77266 0.40676 0.88427 0.89761 0.80792 0.10643 0.11670 0.22222 1.17437 0.81431 0.75110 0.69761 0.80881 0.95319 0.86669 0.12407 0.18714 0.14742 0.50989 0.21183 0.51014 0.20680 0.51000 0.22829 0.50501 0.22517 0.51128 0.22790 0.50625 0.21005 0.51198 0.27174 0.51347 0.25229 0.47220 0.14182 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 S O O O N C C C C C C C C C C C H H H H H H H H H 0.243686 -0.254246 -0.438969 -0.257718 -0.035251 0.595344 0.155824 -0.455911 0.198797 -0.375316 -0.341554 -0.388611 0.097391 -0.489403 -0.203223 -0.524724 0.278279 0.283064 0.261716 0.269811 0.260818 0.283700 0.216274 0.234238 0.385982 0.00000 -1.62998311e-01 4.41421854e-01 -6.48287774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4143 1.1220 -1.6478 2.0361 -86.0357 -91.4394 -102.8657 -2.6167 -7.8426 -0.0031 7.4113 2.0075 -9.4188 -2.6167 -7.8426 -0.0031 -9.6692 5.8902 29.2003 39.3390 6.9873 -25.7379 35.9141 -8.1576 8.2628 2.8971 -4290.7583 -1085.3063 -185.8926 -6.4449 -67.1161 245.3287 24.3797 64.5766 49.4299 -967.2714 -896.5935 -253.0311 6.8848 4.6478 51.0262 0 -1102.0768075 7.751E-9 2.01E-5 5.5100878,1.4925584,-7.0026462,-1.9454403,-5.8308047,-0.0022682 C01 [X(C11H9N1O3S1)] -0.1629983 0.4414219 -0.6482878 @ -0.000010101 0.000050001 -0.000007886 -0.000002293 0.000021281 -0.000001289 0.000031033 -0.000043815 0.000032884 0.000020871 -0.000017698 -0.000000962 0.000024282 0.000026259 -0.000026632 -0.000006303 0.000009559 0.000001177 0.000003911 -0.000046323 -0.000012728 -0.000003785 0.000007862 -0.000004390 -0.000024424 -0.000022323 -0.000000919 -0.000006789 0.000009130 -0.000005318 0.000009949 -0.000004962 0.000006482 -0.000000634 -0.000079437 0.000025331 -0.000014457 0.000080832 -0.000016811 0.000010431 0.000002659 0.000000995 -0.000019404 0.000011883 0.000013012 -0.000010254 -0.000008380 -0.000017308 -0.000000579 -0.000003895 0.000007505 -0.000000302 -0.000003194 -0.000002502 -0.000007845 -0.000003247 -0.000005325 -0.000001797 0.000006455 0.000003906 -0.000001227 0.000006176 0.000000438 -0.000009277 -0.000003335 0.000001510 0.000015930 0.000007787 0.000017598 0.000000374 -0.000008247 -0.000011383 0.000002691 0.000004973 0.000002616 226.18759999999986 AuxInfo=1/0/N:16,10,11,15,14,8,6,7,9,12,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25SOOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s6;s9s10;s1s5s6;s3s4s7;s1;s5s14;s2;s8;s10;s11;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000215200 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:16,10,11,15,14,8,6,7,9,12,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25SOOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s6;s9s10;s1s5s6;s3s4s7;s1;s5s14;s2;s8;s10;s11;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19876.inp" -scrdir="/scratch/" chk=000215200-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 000215200 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000099 0.000032 0.024422 0.007890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.871374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.0766214164 186 432 186 61 61 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 25 25 25 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 0 226.18759999999986 AuxInfo=1/0/N:16,10,11,15,14,8,6,7,9,12,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25SOOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s6;s9s10;s1s5s6;s3s4s7;s1;s5s14;s2;s8;s10;s11;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.936899 0.000000 4.942807 4.454798 0.000000 6.605549 3.113217 2.313736 0.000000 2.673081 6.499542 6.344654 7.314991 0.000000 2.910412 4.238527 4.131114 4.868475 2.481563 0.000000 4.650868 2.538783 2.400706 2.460225 4.962620 2.482150 0.000000 3.232771 3.781809 2.724861 3.646785 3.757714 1.408942 1.424563 0.000000 5.562539 1.387563 3.745874 3.072723 5.187803 2.862312 1.435996 2.456845 0.000000 4.223849 3.653194 5.017579 5.172258 2.926415 1.429457 2.849367 2.437069 2.460272 0.000000 5.361333 2.344404 4.858136 4.441670 4.321855 2.451591 2.463557 2.804407 1.424115 1.396079 0.000000 1.857906 5.698585 5.029402 6.135259 1.329919 1.464433 3.835599 2.522633 4.326004 2.492234 3.776816 0.000000 5.409940 3.128225 1.409403 1.257513 6.228182 3.799060 1.483243 2.487228 2.573255 4.318058 3.842501 5.002237 0.000000 1.791161 8.192814 6.710700 8.248681 2.360515 3.960702 6.138657 4.724848 6.812462 4.955021 6.284789 2.519618 7.069464 0.000000 2.626709 7.830624 7.150724 8.383484 1.395698 3.678335 6.103521 4.780860 6.491155 4.309734 5.701915 2.269269 7.248496 1.385580 0.000000 7.684558 1.476391 4.339866 2.835410 7.603898 5.238579 3.129920 4.495443 2.509727 4.889260 3.679730 6.678947 3.135035 9.091070 8.876571 0.000000 2.780310 4.677432 2.293152 3.850743 4.100137 2.178933 2.156107 1.094231 3.434627 3.438850 3.898242 2.772462 2.637890 4.487420 4.859918 5.187810 0.000000 4.535416 4.515860 6.074658 6.246459 2.574746 2.176514 3.943248 3.422799 3.455362 1.094019 2.172558 2.680158 5.409578 4.865385 3.948903 5.809166 4.338874 0.000000 6.348047 2.484495 5.832763 5.129139 4.994987 3.452240 3.439163 3.897672 2.155850 2.175458 1.093763 4.665070 4.714559 7.122417 6.390251 3.865187 4.991355 2.528379 0.000000 2.520482 9.227825 7.431985 9.108639 3.406786 5.010554 7.093699 5.669888 7.844846 6.040590 7.362987 3.589554 7.924597 1.087471 2.234449 10.079104 5.299954 5.941852 8.209139 0.000000 3.688786 8.633739 8.223768 9.382493 2.147589 4.603531 7.070420 5.792711 7.333420 5.018901 6.409718 3.270583 8.269052 2.199187 1.090439 9.740053 5.933153 4.455642 6.974542 2.691548 0.000000 7.971810 2.125275 4.100323 2.181603 8.128508 5.686794 3.344831 4.765522 3.029176 5.489316 4.333326 7.117279 2.897194 9.476432 9.363517 1.099897 5.317859 6.466116 4.607778 10.432417 10.272423 0.000000 7.262764 2.134462 3.903672 2.966342 7.383549 5.035350 2.975364 4.212909 2.684150 4.879726 3.858587 6.401715 2.955073 8.709175 8.587314 1.106190 4.797464 5.829156 4.212783 9.657829 9.481997 1.804604 0.000000 8.622709 2.049667 5.423990 3.862822 8.330021 6.067370 4.144660 5.466998 3.302840 5.528091 4.228510 7.505312 4.235738 9.950998 9.640176 1.100855 6.218383 6.337558 4.141951 10.960407 10.446495 1.818531 1.809394 0.000000 5.754033 5.024558 0.994691 2.357364 7.285951 5.093070 3.249441 3.687068 4.505655 5.952829 5.707864 5.966312 1.962013 7.537562 8.049825 4.710904 3.205728 7.017968 6.637381 8.198664 9.129074 4.263022 4.327243 5.767619 0.000000 C11H9NO3S 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 0 226.18759999999986 AuxInfo=1/0/N:16,10,11,15,14,8,6,7,9,12,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25SOOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s6;s9s10;s1s5s6;s3s4s7;s1;s5s14;s2;s8;s10;s11;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0250696 0.2573286 0.2094310 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= 7021 NPrTT= 35873 LenC2= 6212 LenP2D= 20516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.46D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1101.76238824305 -1101.57356599416 0.188822248894 -1101.91784463513 -0.344278640971 -1101.99385437855 -0.076009743416 -1102.06497767799 -0.071123299443 -1102.07400737044 -0.009029692450 -1102.07656542877 -0.002558058328 -1102.07672551186 -0.000160083090 -1102.07676171693 -0.000036205073 -1102.07676373398 -0.000002017047 -1102.07677285631 -0.000009122332 -1102.07677273813 0.000000118184 -1102.07677301218 -0.000000274050 -1102.07677309898 -0.000000086806 -1102.07677311527 -0.000000016289 -1102.07677311708 -0.000000001812 -1102.07677311716 -0.000000000075 -1102.07677311717 -0.000000000010 -1102.07677311719 -0.000000000022 -1102.07677312 19 1.097787481739e+03 -4.830335797389e+03 1.510394921117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.78D-15 1.28D-09 XBig12= 8.51D+02 1.90D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 2.56D+02 2.45D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 1.35D+00 1.15D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 1.56D-03 4.99D-03. 64 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 3.52D-07 6.49D-05. 17 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 3.30D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 3.75D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.602 5.092 163.753 1.415 4.299 65.781 545.190 18.779 384.231 17.468 20.434 104.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.800S 2017-11-24T06:05:41.000+01:00 -88.12788 -18.81604 -18.80634 -18.77320 -14.01418 -10.04826 -9.99353 -9.97799 -9.94951 -9.94477 -9.94447 -9.94298 -9.93818 -9.93082 -9.92570 -9.92022 -7.72920 -5.75067 -5.74651 -5.74117 -1.02295 -0.98161 -0.94073 -0.89568 -0.80260 -0.73896 -0.72893 -0.71503 -0.67573 -0.64393 -0.60945 -0.58089 -0.55656 -0.53730 -0.50825 -0.48675 -0.46316 -0.45587 -0.44551 -0.42638 -0.41458 -0.41352 -0.40541 -0.39662 -0.38866 -0.38063 -0.37894 -0.35772 -0.34737 -0.34362 -0.33673 -0.32654 -0.30632 -0.28694 -0.27446 -0.26169 -0.25007 -0.24137 -0.23971 -0.23450 -0.19964 -0.09604 -0.09013 -0.03297 -0.01740 -0.01672 0.01844 0.03023 0.03581 0.03935 0.09442 0.10006 0.10815 0.11904 0.13155 0.13629 0.14635 0.15019 0.16098 0.16899 0.17441 0.18743 0.19562 0.20436 0.21809 0.22450 0.22989 0.25511 0.25679 0.25932 0.27487 0.27650 0.28421 0.29883 0.30073 0.30858 0.31653 0.32008 0.33169 0.34109 0.35091 0.35179 0.35792 0.37246 0.37390 0.37862 0.38700 0.39696 0.40265 0.41177 0.41672 0.42214 0.44074 0.44886 0.46829 0.47469 0.48603 0.50863 0.51256 0.52042 0.56941 0.57470 0.58069 0.59680 0.60294 0.61206 0.62130 0.62941 0.64800 0.65795 0.68278 0.69348 0.71610 0.73764 0.77413 0.78882 0.80595 0.81320 0.84431 0.84805 0.86349 0.88299 0.88700 0.90061 0.92367 0.95245 0.95946 0.99508 1.01658 1.05535 1.07795 1.09602 1.10544 1.11722 1.13370 1.15809 1.18107 1.19486 1.22655 1.26739 1.35607 1.44215 1.46329 1.56624 1.70830 1.74932 5.08058 5.12085 5.23249 7.43179 22.25425 22.38700 22.46984 22.51240 22.52167 22.57294 22.61166 22.62360 22.68213 22.71276 22.77219 31.52343 41.44551 41.53775 41.54244 191.69201 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 S O O O N C C C C C C C C C C C H H H H H H H H H 0.243648 -0.254248 -0.438955 -0.257700 -0.035281 0.595372 0.155844 -0.456063 0.198753 -0.375248 -0.341509 -0.388553 0.097358 -0.489417 -0.203218 -0.524689 0.278316 0.283062 0.261733 0.269814 0.260812 0.283686 0.216272 0.234234 0.385976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N C C C C C C C C C C C 0.243648 -0.254248 -0.052980 -0.257700 -0.035281 0.595372 0.155844 -0.177747 0.198753 -0.092186 -0.079776 -0.388553 0.097358 -0.219603 0.057594 0.209505 0.00000 1.75135429e-01 4.81961479e-01 6.15445717e-01 2.76602308e+02 5.09176260e+00 1.63752670e+02 1.41527058e+00 4.29864957e+00 6.57806485e+01 -8.4386 -4.8096 0.0009 0.0010 0.0010 4.4295 32.3062 49.9601 74.7547 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 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 32.2859 49.9556 74.7517 88.3552 115.0735 138.4933 181.8859 191.2813 222.6355 248.3020 277.1969 308.6818 353.4492 376.9806 412.5870 447.7508 491.5189 505.1848 559.0164 576.3241 592.6311 606.1630 633.1758 639.2686 694.2097 699.6484 724.8815 734.2800 765.4249 810.9786 844.9074 858.8392 874.2659 926.6017 947.6398 965.8092 994.8839 998.4492 1044.4778 1107.7568 1116.0177 1136.3597 1153.6730 1155.5292 1236.5654 1265.1587 1267.9487 1285.9481 1314.6271 1373.4368 1397.9200 1436.4908 1448.2036 1452.8564 1470.7618 1474.5275 1516.3162 1554.5812 1616.7577 1636.3420 2986.1881 3100.4944 3132.6782 3159.5575 3161.7636 3179.3075 3200.8525 3252.4550 3530.1156 9.3152 5.4748 6.0426 7.3682 4.4713 4.1794 1.4164 7.2462 3.6955 7.9362 2.6206 8.0359 5.8945 7.1748 4.4686 4.4877 4.7361 4.5841 2.4379 10.2539 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