Gaussian 09 GINC-KIMIK2023 CBGUSER 000225339 EM64L-G09RevD.01 10-Dec-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 245.6627999999999 0 1 AuxInfo=1/0/N:9,10,12,11,8,14,13,1,7,6,5,4,3,2/E:(1,2)/CRV:6.3,7.3,10.1,13.1/rA:26ClSS1OOO1NCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s5;s1s11;s2s3s4;s2s5s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27472.inp" -scrdir="/scratch/" chk=000225339.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 000225339 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 35 32 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 13 8 13 11 14 14 8 9 10 15 16 17 18 19 20 21 22 12 23 24 25 26 1.785 1.7897 1.8177 1.6259 1.5243 1.3013 1.4731 1.3527 1.1908 1.4376 1.4899 1.4899 1.1076 1.1074 1.1022 1.1025 1.1031 1.1032 1.1025 1.1021 1.5168 1.1061 1.1046 1.1061 1.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 8 11 8 8 9 4 4 4 7 7 15 7 7 7 17 17 18 7 7 7 20 20 21 5 5 5 12 12 23 1 1 1 11 11 25 2 2 3 2 2 5 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 13 14 9 10 10 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 3 4 4 5 6 6 105.6125 124.5434 116.6825 114.1166 114.1281 112.483 105.412 106.0183 105.9014 112.7362 112.7462 113.2121 109.7893 109.1412 113.6525 107.3052 108.2783 108.475 113.6524 109.1394 109.7912 108.4673 108.2749 107.3171 107.448 101.8461 109.9123 112.9178 113.3285 110.6908 108.1706 108.5364 107.5612 112.1647 111.5373 108.7234 125.5159 114.494 119.9886 106.9316 121.4313 131.5983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 13 13 8 8 14 14 14 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 5 5 5 23 23 23 24 24 24 2 2 2 2 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 14 14 8 8 8 13 13 11 11 11 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 4 5 6 7 15 16 2 3 12 23 24 2 6 4 15 16 4 15 16 17 18 19 17 18 19 20 21 22 20 21 22 1 25 26 1 25 26 1 25 26 2.1891 -178.2554 1.566 -176.4139 179.17 59.4182 -61.1231 0.7001 -179.7176 -91.3144 149.8041 32.4203 174.981 -7.3241 -65.739 49.467 179.1896 65.5307 -179.2634 -49.5407 -54.6293 -171.9853 66.802 173.3047 55.9488 -65.264 -66.7946 172.0041 54.6337 65.2657 -55.9356 -173.306 62.8999 -177.4306 -55.1947 174.4003 -65.9303 56.3056 -58.7237 60.9458 -176.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 156 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 26 26 26 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= 7260 NPrTT= 34780 LenC2= 6190 LenP2D= 18985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.49D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00244 0.00341 0.00493 0.00515 0.00595 0.00910 0.01064 0.01211 0.01833 0.02894 0.04906 0.05351 0.05480 0.05830 0.05976 0.07124 0.07132 0.07273 0.07330 0.07569 0.08067 0.08691 0.10269 0.11445 0.13373 0.13571 0.13677 0.15900 0.15994 0.16003 0.16011 0.16034 0.16054 0.16100 0.16241 0.20034 0.21249 0.22467 0.22529 0.22668 0.22683 0.23722 0.24862 0.24885 0.25357 0.25850 0.26067 0.28272 0.32337 0.32713 0.32867 0.32921 0.32976 0.33059 0.33207 0.33323 0.33342 0.33401 0.33415 0.33439 0.33448 0.33559 0.34041 0.34920 0.39649 0.42159 0.47371 0.54637 0.57249 0.80275 1.02899 RFO step: Lambda=-1.52344684D-07. 1 2 3 0.00192873 0.00000237 0.00000000 0.00000218 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.55638 3.66204 3.49928 3.17130 3.30508 2.52541 2.81903 2.60965 2.34656 2.58668 2.78999 2.78999 2.07309 2.07443 2.08307 2.08670 2.09341 2.09336 2.08650 2.08313 2.87583 2.08697 2.08576 2.08112 2.07823 1.90366 2.18471 2.05448 2.08614 2.08295 2.01795 1.87213 1.74810 1.75569 2.01057 2.02252 2.00433 1.91637 1.91396 1.94435 1.89545 1.89193 1.90098 1.94397 1.91350 1.91627 1.90178 1.89235 1.89519 1.91292 1.81968 1.91693 1.91591 1.96689 1.92583 1.94794 1.84839 1.84797 1.93368 1.93868 1.94372 2.18140 1.92413 2.17227 1.94632 2.11832 2.21615 -0.57195 2.67710 -0.39079 2.82028 -2.78620 1.39262 -0.66484 -0.38357 2.86480 -1.85011 2.38311 0.31968 2.97878 -0.23708 -1.33537 0.59337 3.00363 1.32954 -3.02491 -0.61465 -0.54962 -2.63096 1.54644 3.05155 0.97022 -1.13557 -1.53232 2.64461 0.56394 1.15057 -0.95568 -3.03635 1.38637 -2.84160 -0.67157 -2.90808 -0.85286 1.31717 -0.75402 1.30120 -2.81196 -0.00009 0.00012 -0.00006 -0.00004 -0.00002 -0.00007 -0.00007 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00010 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00006 -0.00008 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00004 0.00004 -0.00001 0.00020 -0.00007 0.00006 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00002 -0.00004 0.00006 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00006 -0.00007 0.00000 -0.00004 0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00003 -0.00008 -0.00009 0.00003 0.00007 0.00004 -0.00007 0.00003 -0.00014 -0.00019 0.00005 0.00002 -0.00053 -0.00057 -0.00055 0.00086 0.00082 0.00001 0.00007 0.00007 0.00013 0.00016 -0.00002 -0.00005 0.00005 -0.00004 -0.00006 0.00003 0.00034 0.00030 0.00030 0.00034 0.00030 0.00031 -0.00034 -0.00031 -0.00034 -0.00034 -0.00031 -0.00035 -0.00018 -0.00011 -0.00022 -0.00025 -0.00019 -0.00029 -0.00024 -0.00017 -0.00027 -0.00035 0.00054 -0.00024 -0.00010 -0.00029 -0.00004 -0.00009 -0.00006 0.00004 0.00007 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00006 -0.00003 0.00001 -0.00032 -0.00011 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00004 -0.00003 -0.00001 0.00003 0.00004 0.00002 0.00006 -0.00007 -0.00002 -0.00003 0.00006 0.00003 0.00003 -0.00002 -0.00003 -0.00007 0.00008 0.00015 -0.00005 -0.00008 -0.00010 0.00002 -0.00010 0.00011 0.00005 -0.00022 0.00017 0.00000 0.00009 -0.00020 0.00011 0.00004 0.00004 -0.00009 0.00101 0.00090 -0.00068 -0.00046 -0.00013 -0.00012 -0.00015 -0.00118 -0.00129 -0.00093 -0.00096 -0.00104 0.00013 -0.00010 -0.00004 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00036 -0.00031 -0.00033 -0.00037 -0.00032 -0.00033 -0.00009 -0.00013 -0.00007 -0.00008 -0.00012 -0.00007 -0.00198 -0.00205 -0.00208 -0.00179 -0.00186 -0.00190 -0.00190 -0.00197 -0.00201 -0.00041 0.00058 -0.00020 -0.00012 -0.00008 -0.00011 -0.00003 -0.00005 0.00003 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00006 -0.00002 0.00004 -0.00027 -0.00010 0.00003 0.00003 -0.00006 -0.00002 0.00002 -0.00008 0.00002 0.00001 0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00014 0.00008 -0.00005 -0.00012 -0.00009 0.00005 -0.00006 0.00013 0.00007 -0.00019 0.00014 -0.00009 0.00000 -0.00017 0.00019 0.00009 -0.00004 -0.00006 0.00088 0.00071 -0.00062 -0.00043 -0.00067 -0.00069 -0.00070 -0.00032 -0.00048 -0.00092 -0.00089 -0.00097 0.00026 0.00006 -0.00006 -0.00004 0.00004 -0.00008 -0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00043 -0.00044 -0.00042 -0.00043 -0.00043 -0.00041 -0.00216 -0.00216 -0.00230 -0.00205 -0.00205 -0.00219 -0.00214 -0.00214 -0.00228 3.55597 3.66262 3.49908 3.17119 3.30499 2.52530 2.81900 2.60960 2.34659 2.58674 2.78998 2.78999 2.07310 2.07443 2.08307 2.08671 2.09340 2.09335 2.08651 2.08314 2.87582 2.08699 2.08575 2.08118 2.07822 1.90369 2.18444 2.05438 2.08617 2.08298 2.01789 1.87211 1.74812 1.75562 2.01059 2.02252 2.00435 1.91640 1.91400 1.94437 1.89541 1.89191 1.90095 1.94400 1.91350 1.91631 1.90178 1.89232 1.89515 1.91306 1.81976 1.91688 1.91579 1.96681 1.92588 1.94788 1.84852 1.84804 1.93349 1.93883 1.94363 2.18140 1.92395 2.17246 1.94641 2.11828 2.21609 -0.57107 2.67781 -0.39141 2.81985 -2.78687 1.39193 -0.66555 -0.38389 2.86432 -1.85103 2.38222 0.31871 2.97904 -0.23702 -1.33543 0.59333 3.00367 1.32946 -3.02496 -0.61462 -0.54964 -2.63098 1.54642 3.05153 0.97019 -1.13560 -1.53275 2.64417 0.56352 1.15015 -0.95611 -3.03676 1.38421 -2.84376 -0.67387 -2.91013 -0.85491 1.31498 -0.75616 1.29906 -2.81424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000028 0.007886 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.580696e-07 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 1 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 13 8 13 11 14 14 8 9 10 15 16 17 18 19 20 21 22 12 23 24 25 26 1.882 1.9379 1.8517 1.6782 1.749 1.3364 1.4918 1.381 1.2417 1.3688 1.4764 1.4764 1.097 1.0977 1.1023 1.1042 1.1078 1.1078 1.1041 1.1023 1.5218 1.1044 1.1037 1.1013 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 8 11 8 8 9 4 4 4 7 7 15 7 7 7 17 17 18 7 7 7 20 20 21 5 5 5 12 12 23 1 1 1 11 11 25 2 2 3 2 2 5 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 13 14 9 10 10 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 3 4 4 5 6 6 109.0716 125.1746 117.7131 119.5272 119.3445 115.62 107.265 100.1587 100.5937 115.1969 115.8817 114.8396 109.7998 109.6616 111.4031 108.6015 108.3998 108.9179 111.3813 109.6356 109.794 108.9641 108.4234 108.5862 109.602 104.2598 109.8317 109.7735 112.6947 110.3421 111.609 105.9051 105.8809 110.7915 111.0783 111.3669 124.9852 110.2443 124.4618 111.516 121.3706 126.9758 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 14 14 13 13 13 13 13 8 8 14 14 14 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 5 5 5 23 23 23 24 24 2 2 2 2 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 14 14 8 8 8 13 13 11 11 11 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 4 5 6 7 15 16 2 3 12 23 24 2 6 4 15 16 4 15 16 17 18 19 17 18 19 20 21 22 20 21 22 1 25 26 1 25 26 1 25 -32.7705 153.3865 -22.3905 161.5904 -159.6376 79.7912 -38.0928 -21.9771 164.1409 -106.0036 136.5422 18.3163 170.6716 -13.5834 -76.511 33.9976 172.0954 76.1769 -173.3145 -35.2167 -31.4911 -150.7429 88.6043 174.8412 55.5893 -65.0634 -87.7957 151.525 32.3114 65.9231 -54.7562 -173.9699 79.433 -162.8118 -38.4782 -166.6206 -48.8654 75.4682 -43.202 74.5532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.6627999999999 AuxInfo=1/0/N:9,10,12,11,8,14,13,1,7,6,5,4,3,2/E:(1,2)/CRV:6.3,7.3,10.1,13.1/rA:26ClSS1OOO1NCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s5;s1s11;s2s3s4;s2s5s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.330173 0.000000 4.885421 3.037586 0.000000 6.150229 2.612919 2.540035 0.000000 3.000983 2.562390 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97391 1.01174 1.08496 0.92081 1.80268 1.78638 1.79953 0.22741 0.22825 0.22770 0.92152 0.72012 0.88104 0.95349 0.58229 0.89626 0.74106 1.22732 0.97789 1.00729 1.09176 0.80082 1.79154 1.79812 1.80709 0.21062 0.21025 0.20934 0.62645 0.70399 0.81207 0.34688 0.55194 0.87015 0.74103 1.22737 0.97731 1.00903 1.06565 0.85252 1.80874 1.79230 1.79693 0.20964 0.21305 0.21226 0.82684 0.60783 0.66433 0.81959 0.31091 0.71981 1.13236 0.85925 0.95514 0.84777 1.07612 1.13962 1.23186 0.19981 0.26826 0.41387 1.13247 0.85909 0.96166 0.86091 1.12688 1.03746 1.26015 0.34781 0.15633 0.46900 1.13249 0.85913 0.98043 0.82463 1.15662 1.19591 1.05273 0.25644 0.30855 0.34932 1.15935 0.83100 0.83236 0.69945 0.94887 1.15803 0.91559 0.11058 0.36653 0.06658 1.17453 0.81407 0.75820 0.63414 0.81727 0.73823 0.98872 0.06374 0.07837 0.24910 1.17428 0.81436 0.73467 0.68900 0.95015 0.91846 0.81301 0.21198 0.19067 0.11242 1.17428 0.81436 0.73469 0.68889 0.90157 0.93291 0.84715 0.17730 0.20134 0.13648 1.17442 0.81417 0.75066 0.59535 0.75020 0.91417 0.92309 0.07186 0.20702 0.07883 1.17433 0.81418 0.73403 0.74520 0.97106 0.79986 0.87496 0.26756 0.07557 0.12087 1.17446 0.81405 0.79874 0.54578 0.83382 0.95983 0.78345 0.13171 0.14286 0.26927 1.17444 0.81418 0.80381 0.28565 0.89926 0.83988 0.78612 0.08221 0.09618 0.17164 0.51118 0.23084 0.51147 0.23166 0.51365 0.26236 0.51322 0.26077 0.51096 0.24604 0.51091 0.24573 0.51323 0.26088 0.51370 0.26258 0.50903 0.24642 0.50671 0.22703 0.50576 0.22812 0.50336 0.20922 -1.2773 1.5854 -0.0495 2.0365 -92.3468 -109.4572 -102.0265 17.8791 -4.4196 -0.8738 8.9300 -8.1804 -0.7497 17.8791 -4.4196 -0.8738 -177.7271 203.7712 44.3381 -43.9023 129.2950 -4.6170 -59.1765 59.0586 20.1074 -12.6410 -5327.8870 -1168.9907 -593.5035 -23.9006 -7.3840 -229.6853 -18.6038 56.0909 -15.4674 -1189.0556 -1004.8304 -279.5911 -10.8013 68.5809 -53.2996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.6627999999999 AuxInfo=1/0/N:9,10,12,11,8,14,13,1,7,6,5,4,3,2/E:(1,2)/CRV:6.3,7.3,10.1,13.1/rA:26ClSS1OOO1NCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s5;s1s11;s2s3s4;s2s5s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962837 0.000000 4.435728 3.209502 0.000000 6.557779 2.708045 2.672140 0.000000 3.392294 2.685474 3.185557 4.262885 0.000000 3.722667 2.713827 4.766254 5.302233 2.347732 0.000000 8.912779 4.444112 5.120199 2.520631 6.169199 6.998153 0.000000 7.744125 3.100928 4.314079 1.748971 5.031561 5.665847 1.368810 0.000000 9.729546 5.347294 5.749911 3.206203 7.290952 8.021009 1.476397 2.458729 0.000000 9.291821 5.214733 5.411779 3.199700 6.371938 7.572934 1.476397 2.456444 2.498909 0.000000 2.822618 4.097005 4.197860 5.692643 1.491765 2.853531 7.612717 6.508626 8.751667 7.703684 0.000000 1.881955 4.815262 3.990189 6.088597 2.462633 3.821821 8.279960 7.225481 9.271303 8.379505 1.521826 0.000000 5.223251 1.937870 1.678181 1.336390 3.098764 4.238950 3.759683 2.745495 4.528604 4.307007 4.490857 4.809687 0.000000 3.651499 1.851738 3.632167 4.194132 1.380969 1.241745 6.017441 4.726996 7.062402 6.511392 2.459369 3.392621 3.086957 0.000000 7.810493 2.994028 4.669488 2.222428 5.359365 5.571997 2.087029 1.097030 2.663197 3.424852 6.847998 7.545287 3.049233 4.784961 0.000000 7.408178 2.811966 4.372426 2.229318 4.408464 5.079489 2.095348 1.097740 3.431169 2.677223 5.842695 6.733121 2.811430 4.162527 1.849398 0.000000 9.668979 5.167780 5.931905 3.399063 7.404248 7.830716 2.120705 2.600016 1.102313 3.433530 8.889289 9.410295 4.618346 6.979734 2.325267 3.642497 0.000000 10.785077 6.334971 6.780801 4.244440 8.231276 8.966147 2.120414 3.320248 1.104236 2.733265 9.682474 10.256136 5.571355 8.024512 3.552372 4.159724 1.791918 0.000000 9.566965 5.585150 5.369554 3.120496 7.353917 8.283496 2.144909 2.991960 1.107784 2.832634 8.773137 9.120092 4.420676 7.249054 3.272619 3.980190 1.792531 1.799920 0.000000 9.067282 5.435350 4.960601 3.103966 6.342371 7.797553 2.144619 2.983437 2.838909 1.107758 7.613623 8.112032 4.161029 6.650251 3.964805 3.281076 3.841211 3.179219 2.727006 0.000000 10.392572 6.226617 6.493439 4.237397 7.432371 8.572609 2.120004 3.320838 2.726757 1.104129 8.749666 9.458577 5.391838 7.548004 4.156611 3.568683 3.710028 2.494626 3.158906 1.800331 0.000000 8.922815 4.941330 5.380621 3.399530 5.804503 7.042726 2.120658 2.600092 3.432914 1.102346 7.069695 7.880742 4.256453 6.013634 3.643301 2.342437 4.230628 3.709957 3.840002 1.792803 1.791687 0.000000 3.792087 4.708868 4.667299 6.017870 2.063159 3.678145 7.727319 6.736756 8.957073 7.615539 1.104379 2.161657 4.940663 3.213857 7.220910 5.974725 9.212153 9.817836 8.992718 7.512538 8.614734 6.882686 0.000000 2.911072 4.371582 5.048872 6.363180 2.135603 2.414587 8.207527 7.020815 9.356166 8.403086 1.103739 2.197799 5.162801 2.540630 7.240471 6.313717 9.399824 10.286052 9.464949 8.420782 9.431525 7.736484 1.812558 0.000000 2.427039 5.882847 4.957087 7.110701 3.409245 4.673714 9.253267 8.237333 10.275771 9.253545 2.172232 1.101279 5.857937 4.378098 8.602120 7.699575 10.458427 11.239850 10.106084 8.952020 10.314571 8.706524 2.441263 2.647158 0.000000 2.425676 4.695917 3.175295 5.485458 2.572133 4.345352 7.736608 6.785447 8.656734 7.777721 2.174680 1.099753 4.257556 3.632237 7.177739 6.396725 8.862494 9.639779 8.403142 7.394502 8.858342 7.368179 2.616562 3.091569 1.817911 0.000000 0.9738958 0.1953512 0.1833297 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 34780 LenC2= 6087 LenP2D= 18481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.98D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1809.26898872323 -1809.31135524485 -0.042366521619 -1809.39999469048 -0.088639445625 -1808.75735058016 0.642644110317 -1809.46920595132 -0.711855371157 -1809.52249344423 -0.053287492914 -1809.52599653020 -0.003503085965 -1809.52691235641 -0.000915826212 -1809.52693214150 -0.000019785091 -1809.52693696747 -0.000004825971 -1809.52707984373 -0.000142876263 -1809.52708011168 -0.000000267942 -1809.52708000288 0.000000108797 -1809.52708021333 -0.000000210452 -1809.52708023593 -0.000000022596 -1809.52708023799 -0.000000002062 -1809.52708023809 -0.000000000101 -1809.52708023808 0.000000000014 -1809.52708023808 -0.000000000002 -1809.52708024 19 1.804852361536e+03 -6.876285224709e+03 1.964410854272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.02512723e-01 6.23725831e-01 -1.94876446e-02 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 17 16 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014022250 -0.026674187 0.028521357 -0.002318563 -0.042333411 0.002110689 -0.027640198 0.064989548 -0.000861742 -0.039952378 -0.000596749 0.008543166 0.040335501 -0.012982583 -0.006515712 0.055705070 -0.050389071 -0.019034938 0.007327194 0.001140815 -0.001753760 -0.022662314 -0.006740274 0.005717838 -0.002262113 -0.007503938 0.000583439 -0.002107833 -0.007433993 0.001354710 -0.001470770 0.011729330 -0.008191047 -0.001589221 0.033437485 -0.006437359 0.025156820 0.013762667 -0.005919126 -0.048515915 0.031807940 0.006194803 -0.003869915 -0.002232892 -0.002332859 -0.002473362 -0.001952014 0.003901631 0.001479818 -0.001338119 0.000489599 -0.001011814 -0.000558654 -0.000791740 0.002011830 0.003848327 -0.002436566 0.002753686 0.004000732 0.000859410 -0.000566295 -0.000456549 0.001199367 0.001139766 -0.001417110 -0.000957566 0.005029715 0.001176842 0.002240659 0.001107508 0.000651589 0.001518504 -0.002172725 -0.001376422 -0.002414913 0.002544260 -0.002559308 -0.005587844 0.064989548 0.017770410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1809.58268987822 -1809.58338144168 -0.000691563458 -1809.58336490552 0.000016536152 -1809.58338674216 -0.000021836639 -1809.58338761581 -0.000000873650 -1809.58353511580 -0.000147499986 -1809.58353490050 0.000000215295 -1809.58353519744 -0.000000296930 -1809.58353557658 -0.000000379140 -1809.58353567755 -0.000000100977 -1809.58353567967 -0.000000002122 -1809.58353568004 -0.000000000364 -1809.58353568007 -0.000000000035 -1809.58353568011 -0.000000000035 -1809.58353568 14 1.803687130483e+03 -6.745475070672e+03 1.900053663197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.683635 -88.107148 -88.046190 -18.821771 -18.800056 -18.776879 -14.058226 -10.053658 -10.018329 -10.000250 -9.978348 -9.961979 -9.948665 -9.948644 -9.162289 -7.708332 -7.648319 -6.988337 -6.974347 -6.973993 -5.731703 -5.725631 -5.718728 -5.671609 -5.665186 -5.659014 -1.024746 -0.968621 -0.952070 -0.898942 -0.775340 -0.724857 -0.700199 -0.685393 -0.681883 -0.663107 -0.589721 -0.568274 -0.526049 -0.504893 -0.479741 -0.478093 -0.463998 -0.448188 -0.422911 -0.418555 -0.407973 -0.394988 -0.392052 -0.382580 -0.378846 -0.377321 -0.369579 -0.365580 -0.353159 -0.346569 -0.332892 -0.306672 -0.282636 -0.274223 -0.251097 -0.248029 -0.245415 -0.237389 -0.230012 -0.207075 -0.181906 -0.076603 -0.053098 -0.029791 -0.026619 -0.014664 -0.007799 0.048343 0.057318 0.074621 0.075385 0.095209 0.103569 0.115514 0.120123 0.124808 0.135449 0.147741 0.153808 0.155162 0.161145 0.172862 0.175829 0.181379 0.191759 0.203940 0.205565 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5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22403 0.97403 1.01227 1.08464 0.92598 1.79840 1.79982 1.78907 0.22806 0.22784 0.22877 0.86368 0.88267 0.74523 0.89132 0.91465 0.70731 0.74111 1.22725 0.97888 1.00699 1.09343 0.82660 1.79316 1.79625 1.80451 0.21094 0.21137 0.21020 0.63997 0.66774 0.77299 0.44069 0.60780 0.81883 0.74106 1.22735 0.97753 1.00956 1.07379 0.87021 1.80592 1.79265 1.79714 0.20991 0.21267 0.21220 0.79256 0.61493 0.66546 0.80487 0.40030 0.71802 1.13256 0.85915 0.96519 0.88359 1.03313 1.16569 1.16590 0.20414 0.36342 0.42526 1.13242 0.85927 0.95532 0.87402 1.12994 1.08593 1.19962 0.34523 0.23798 0.38814 1.13257 0.85911 0.98229 0.85029 1.10018 1.14652 1.11986 0.27211 0.32940 0.38911 1.15919 0.83122 0.82756 0.63705 0.96886 1.11996 0.98824 0.06447 0.30689 0.12740 1.17462 0.81403 0.76583 0.62453 0.80562 0.77078 0.94037 0.04416 0.13472 0.22311 1.17427 0.81439 0.73676 0.69108 0.89229 0.96217 0.82996 0.15294 0.21851 0.11282 1.17427 0.81439 0.73652 0.69241 0.94674 0.88435 0.85348 0.18865 0.15836 0.13835 1.17443 0.81417 0.75157 0.59919 0.77120 0.91206 0.89898 0.08907 0.11065 0.12980 1.17443 0.81416 0.73560 0.76141 0.92474 0.89167 0.78385 0.21424 0.13529 0.10929 1.17480 0.81399 0.80145 0.58806 0.80340 0.87627 0.74938 0.11010 0.14754 0.26114 1.17465 0.81418 0.80828 0.35577 0.86252 0.80499 0.77789 0.10203 0.10471 0.16496 0.51327 0.22931 0.51080 0.22720 0.51163 0.25717 0.51145 0.25986 0.50810 0.24065 0.50803 0.23993 0.51152 0.25965 0.51163 0.25756 0.51112 0.25624 0.50385 0.22838 0.50795 0.23442 0.50322 0.19997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O O O N C C C C C C C H H H H H H H H H H H H -0.041604 0.151299 0.073874 -0.198024 -0.207875 -0.181428 -0.030837 -0.297789 -0.585189 -0.587534 -0.251149 -0.544697 -0.326149 0.030010 0.257414 0.262006 0.231202 0.228687 0.251246 0.252042 0.228827 0.230819 0.232645 0.267771 0.257631 0.296805 0.00000 -2.54693044e+00 2.99796788e-02 -1.66274647e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4737 0.0762 -4.2263 7.7315 -88.6183 -107.2564 -102.2450 19.3484 -13.1210 -6.9303 10.7549 -7.8832 -2.8717 19.3484 -13.1210 -6.9303 -339.2760 161.1057 -102.0836 -87.7471 65.1307 -71.5140 -64.9964 41.4359 -28.2603 -4.3010 -5871.1169 -1280.2488 -673.8526 -214.3574 -177.1191 -350.4067 -22.6977 51.0279 -6.8523 -1251.6337 -1051.9554 -313.5284 -100.9097 -14.7842 -127.0509 0 -1809.5835357 8.666E-9 3.444E-5 7.9960078,-5.8609322,-2.1350756,14.3850737,-9.7551553,-5.152526 C01[X(C7H12Cl1N1O3S2)] -2.5469304 0.0299797 -1.6627465 @ -0.000059491 0.000009039 -0.000070941 0.000082431 -0.000085496 -0.000069167 -0.000026842 -0.000030025 -0.000017712 0.000034355 -0.000001755 0.000028626 0.000052356 -0.000017538 0.000004460 0.000013286 -0.000002732 -0.000016815 -0.000021079 0.000026496 0.000013399 0.000032979 -0.000029344 -0.000030318 0.000019307 0.000018007 -0.000025386 0.000005739 -0.000004085 0.000021493 -0.000038227 -0.000049626 0.000052474 -0.000000280 -0.000030138 0.000068885 -0.000085374 0.000147505 0.000028346 -0.000054254 0.000007398 0.000055869 0.000005089 0.000009553 0.000012202 0.000006027 0.000015167 0.000004818 -0.000010470 0.000007224 0.000000759 -0.000006691 0.000009310 0.000002805 -0.000007612 0.000000469 0.000000030 -0.000000591 0.000002265 -0.000017292 0.000001853 0.000006118 -0.000008982 -0.000001296 0.000001594 -0.000010444 0.000008187 0.000000816 -0.000011765 0.000009526 -0.000000150 0.000003319 0.000027869 -0.000012323 -0.000017455 0.000013205 0.000002251 -0.000001208 245.6627999999999 AuxInfo=1/0/N:9,10,12,11,8,14,13,1,7,6,5,4,3,2/E:(1,2)/CRV:6.3,7.3,10.1,13.1/rA:26ClSS1OOO1NCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s5;s1s11;s2s3s4;s2s5s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000225339 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12ClNO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.6627999999999 0 1 AuxInfo=1/0/N:9,10,12,11,8,14,13,1,7,6,5,4,3,2/E:(1,2)/CRV:6.3,7.3,10.1,13.1/rA:26ClSS1OOO1NCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s5;s1s11;s2s3s4;s2s5s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25805.inp" -scrdir="/scratch/" chk=000225339-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 000225339 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 35 32 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000272 0.000066 0.085928 0.032949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.1507329411 188 420 188 67 67 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.6627999999999 AuxInfo=1/0/N:9,10,12,11,8,14,13,1,7,6,5,4,3,2/E:(1,2)/CRV:6.3,7.3,10.1,13.1/rA:26ClSS1OOO1NCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s5;s1s11;s2s3s4;s2s5s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962837 0.000000 4.435728 3.209502 0.000000 6.557779 2.708045 2.672140 0.000000 3.392294 2.685474 3.185556 4.262885 0.000000 3.722666 2.713828 4.766253 5.302234 2.347732 0.000000 8.912779 4.444112 5.120199 2.520632 6.169200 6.998154 0.000000 7.744125 3.100928 4.314079 1.748971 5.031561 5.665848 1.368809 0.000000 9.729546 5.347294 5.749911 3.206203 7.290953 8.021010 1.476397 2.458729 0.000000 9.291821 5.214732 5.411779 3.199700 6.371938 7.572934 1.476397 2.456443 2.498909 0.000000 2.822618 4.097006 4.197860 5.692643 1.491766 2.853531 7.612718 6.508627 8.751668 7.703684 0.000000 1.881955 4.815263 3.990188 6.088597 2.462633 3.821821 8.279960 7.225482 9.271303 8.379506 1.521826 0.000000 5.223251 1.937870 1.678182 1.336389 3.098765 4.238951 3.759683 2.745495 4.528604 4.307006 4.490857 4.809688 0.000000 3.651498 1.851739 3.632167 4.194132 1.380969 1.241745 6.017441 4.726996 7.062403 6.511392 2.459369 3.392622 3.086957 0.000000 7.810493 2.994028 4.669489 2.222428 5.359365 5.571998 2.087029 1.097030 2.663198 3.424852 6.847999 7.545287 3.049233 4.784962 0.000000 7.408177 2.811965 4.372425 2.229318 4.408463 5.079489 2.095348 1.097740 3.431170 2.677223 5.842695 6.733121 2.811429 4.162527 1.849397 0.000000 9.668978 5.167780 5.931906 3.399064 7.404248 7.830717 2.120705 2.600016 1.102313 3.433530 8.889290 9.410296 4.618346 6.979734 2.325268 3.642497 0.000000 10.785077 6.334970 6.780802 4.244440 8.231276 8.966148 2.120414 3.320248 1.104236 2.733265 9.682475 10.256137 5.571355 8.024512 3.552372 4.159724 1.791919 0.000000 9.566966 5.585150 5.369555 3.120496 7.353917 8.283496 2.144908 2.991959 1.107783 2.832634 8.773137 9.120093 4.420676 7.249054 3.272619 3.980190 1.792531 1.799920 0.000000 9.067282 5.435349 4.960601 3.103967 6.342371 7.797553 2.144618 2.983436 2.838909 1.107758 7.613623 8.112033 4.161029 6.650251 3.964804 3.281076 3.841211 3.179219 2.727006 0.000000 10.392572 6.226617 6.493440 4.237397 7.432371 8.572610 2.120004 3.320837 2.726757 1.104129 8.749667 9.458577 5.391838 7.548004 4.156611 3.568684 3.710028 2.494625 3.158905 1.800330 0.000000 8.922815 4.941329 5.380621 3.399530 5.804504 7.042727 2.120658 2.600091 3.432914 1.102346 7.069696 7.880743 4.256453 6.013634 3.643300 2.342437 4.230628 3.709956 3.840001 1.792802 1.791686 0.000000 3.792087 4.708868 4.667298 6.017870 2.063158 3.678145 7.727319 6.736756 8.957073 7.615539 1.104379 2.161657 4.940663 3.213857 7.220910 5.974725 9.212153 9.817836 8.992718 7.512538 8.614734 6.882686 0.000000 2.911071 4.371582 5.048871 6.363181 2.135603 2.414587 8.207528 7.020816 9.356166 8.403086 1.103740 2.197800 5.162802 2.540630 7.240471 6.313717 9.399825 10.286052 9.464950 8.420783 9.431525 7.736485 1.812559 0.000000 2.427039 5.882847 4.957087 7.110701 3.409246 4.673714 9.253268 8.237333 10.275772 9.253545 2.172232 1.101279 5.857938 4.378098 8.602121 7.699575 10.458428 11.239851 10.106085 8.952021 10.314571 8.706524 2.441264 2.647158 0.000000 2.425676 4.695918 3.175295 5.485458 2.572133 4.345352 7.736609 6.785447 8.656734 7.777721 2.174680 1.099753 4.257556 3.632237 7.177740 6.396725 8.862494 9.639780 8.403142 7.394503 8.858342 7.368179 2.616562 3.091570 1.817911 0.000000 C7H12ClNO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.6627999999999 AuxInfo=1/0/N:9,10,12,11,8,14,13,1,7,6,5,4,3,2/E:(1,2)/CRV:6.3,7.3,10.1,13.1/rA:26ClSS1OOO1NCCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s5;s1s11;s2s3s4;s2s5s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9738960 0.1953512 0.1833297 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= 7260 NPrTT= 34780 LenC2= 6087 LenP2D= 18481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.98D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1809.33015751902 -1809.34838284119 -0.018225322172 -1809.44037593298 -0.091993091787 -1808.80390997406 0.636465958920 -1809.52996171141 -0.726051737349 -1809.57822635440 -0.048264642990 -1809.58224698721 -0.004020632814 -1809.58318747603 -0.000940488821 -1809.58337328018 -0.000185804147 -1809.58339372351 -0.000020443328 -1809.58354668554 -0.000152962034 -1809.58354681509 -0.000000129547 -1809.58354669217 0.000000122913 -1809.58354718293 -0.000000490752 -1809.58354725148 -0.000000068549 -1809.58354725684 -0.000000005366 -1809.58354725809 -0.000000001252 -1809.58354725814 -0.000000000042 -1809.58354725816 -0.000000000020 -1809.58354725818 -0.000000000029 -1809.58354726 20 1.803687033422e+03 -6.745474828319e+03 1.900053514698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207703. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.00D-14 1.23D-09 XBig12= 3.66D+02 8.93D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.00D-14 1.23D-09 XBig12= 2.89D+02 4.29D+00. 78 vectors produced by pass 2 Test12= 1.00D-14 1.23D-09 XBig12= 1.67D+00 1.47D-01. 78 vectors produced by pass 3 Test12= 1.00D-14 1.23D-09 XBig12= 1.56D-03 4.86D-03. 57 vectors produced by pass 4 Test12= 1.00D-14 1.23D-09 XBig12= 3.90D-07 6.18D-05. 8 vectors produced by pass 5 Test12= 1.00D-14 1.23D-09 XBig12= 3.19D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.23D-09 XBig12= 7.36D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.747 -3.737 135.843 0.279 -6.196 105.634 345.235 -31.950 311.331 -2.040 -29.158 179.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1041.500S 2017-12-10T03:58:55.000+01:00 -100.68362 -88.10716 -88.04619 -18.82177 -18.80006 -18.77689 -14.05823 -10.05367 -10.01834 -10.00025 -9.97835 -9.96198 -9.94866 -9.94864 -9.16228 -7.70834 -7.64832 -6.98833 -6.97434 -6.97398 -5.73171 -5.72564 -5.71873 -5.67161 -5.66519 -5.65902 -1.02475 -0.96862 -0.95208 -0.89894 -0.77534 -0.72486 -0.70020 -0.68539 -0.68188 -0.66311 -0.58972 -0.56827 -0.52605 -0.50490 -0.47974 -0.47809 -0.46400 -0.44819 -0.42291 -0.41856 -0.40798 -0.39499 -0.39205 -0.38258 -0.37885 -0.37732 -0.36958 -0.36558 -0.35316 -0.34657 -0.33290 -0.30667 -0.28264 -0.27422 -0.25110 -0.24802 -0.24541 -0.23739 -0.23001 -0.20708 -0.18190 -0.07660 -0.05310 -0.02979 -0.02662 -0.01466 -0.00781 0.04834 0.05731 0.07462 0.07539 0.09522 0.10356 0.11550 0.12012 0.12481 0.13544 0.14774 0.15380 0.15516 0.16115 0.17284 0.17583 0.18138 0.19175 0.20393 0.20556 0.22312 0.24438 0.24962 0.25448 0.25831 0.26425 0.27840 0.28676 0.29280 0.30078 0.31183 0.33060 0.34509 0.34617 0.35138 0.37307 0.37788 0.39703 0.41168 0.42417 0.43437 0.44836 0.50385 0.54814 0.56460 0.57610 0.59613 0.60380 0.61645 0.62192 0.63316 0.65077 0.65876 0.66133 0.70402 0.70951 0.72698 0.73262 0.76086 0.77962 0.78700 0.82689 0.84092 0.85095 0.85963 0.88270 0.88761 0.90106 0.90806 0.91855 0.95478 0.97548 1.00425 1.02872 1.05303 1.05688 1.08600 1.09269 1.10090 1.12686 1.14101 1.16118 1.20885 1.22409 1.24566 1.34798 1.61785 1.64765 1.66558 5.11871 5.13298 5.13802 5.17568 5.21023 5.26791 5.90963 5.91859 5.93194 7.31632 7.43070 8.66531 22.33280 22.37985 22.44039 22.44772 22.53509 22.55300 22.57510 31.44008 41.47468 41.48521 41.50663 191.54216 191.67613 217.53732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O O O N C C C C C C C H H H H H H H H H H H H -0.041601 0.151326 0.074049 -0.197990 -0.207789 -0.181373 -0.030778 -0.297720 -0.585270 -0.587586 -0.251209 -0.544600 -0.326457 0.029860 0.257413 0.261983 0.231214 0.228712 0.251268 0.252053 0.228842 0.230825 0.232636 0.267789 0.257621 0.296781 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S S O O O N C C C C C C C -0.041601 0.151326 0.074049 -0.197990 -0.207789 -0.181373 -0.030778 0.221677 0.125924 0.124135 0.249216 0.009801 -0.326457 0.029860 0.00000 -2.40835418e+00 1.44275644e-01 1.85230369e+00 2.08746814e+02 -3.73652983e+00 1.35842682e+02 2.78793249e-01 -6.19644439e+00 1.05634339e+02 -9.1015 -0.0033 -0.0031 -0.0027 2.1935 7.0701 14.8725 24.7334 27.2704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2945 24.7025 27.2283 39.8983 44.9111 57.7377 76.9441 91.1164 131.5277 148.0243 154.6275 161.9485 184.6541 198.9790 241.8461 260.0421 305.1832 334.5179 378.6854 385.5980 446.7397 448.0446 461.9740 500.0726 513.5629 575.7082 600.1161 610.5939 740.0925 799.3180 833.6739 875.7454 939.7279 945.2685 977.9802 1050.7796 1056.2029 1072.7441 1074.8087 1105.9594 1115.1091 1144.6747 1174.2512 1179.6891 1233.0511 1290.0530 1305.3769 1310.1622 1351.2560 1403.2391 1422.1865 1428.3971 1433.9961 1444.6239 1458.4527 1471.1946 1479.3539 1480.6734 1529.7393 1640.1449 2971.5355 2975.3813 3023.7769 3055.5812 3061.7418 3063.0669 3076.7219 3099.3973 3102.3320 3106.3410 3142.7764 3185.3039 6.1289 5.3181 5.0829 6.9102 8.9040 8.2751 4.9779 3.4316 3.6071 3.9779 2.0059 1.6034 1.5936 5.2935 4.7035 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