Gaussian 09 GINC-KIMIK2030 CBGUSER 000102739 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.59149999999994 0 1 AuxInfo=1/0/N:8,9,10,12,14,15,13,11,7,6,5,4,3,1,2/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3/rA:26ClOCCC3C3C2CC3C3C2C2C2C2C2HHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;;s8;s9;s7;s10;s11;s12;s13s14;s3;s4;s4;s5;s6;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31656.inp" -scrdir="/scratch/" chk=000102739.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102739 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 11 12 13 14 3 4 21 4 5 16 17 18 6 19 7 20 11 9 22 23 24 10 25 12 26 13 14 15 15 1.7899 1.4224 0.9719 1.5294 1.5034 1.0957 1.0954 1.096 1.3405 1.0887 1.4207 1.0852 1.2006 1.4934 1.0942 1.0946 1.0943 1.3398 1.0876 1.4206 1.0852 1.3722 1.2007 1.2001 1.3723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 4 4 5 2 2 2 3 3 17 3 3 6 5 5 7 9 9 9 22 22 23 8 8 10 9 9 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 21 4 5 16 5 16 16 3 17 18 17 18 18 6 19 19 7 20 20 22 23 24 23 24 24 10 25 25 12 26 26 107.8097 110.3071 108.8441 105.886 112.5115 108.4785 110.6068 111.9935 107.695 108.1914 110.4703 110.9674 107.3439 123.3592 117.4284 119.2087 121.6579 120.5298 117.8113 109.8979 112.3029 109.8903 108.1584 108.3301 108.1562 123.6339 116.3215 120.0446 121.6774 120.5039 117.8187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 7 10 11 12 13 6 7 10 11 12 13 7 11 12 13 14 15 7 11 12 13 14 15 11 13 14 15 15 14 11 13 14 15 15 14 19 21 25 21 25 21 19 21 25 21 25 21 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.2852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9866 180.3339 180.0077 180.0326 180.0591 180.0045 180.0519 179.9803 180.1174 179.8931 180.0875 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 21 21 21 1 1 1 5 5 5 16 16 16 1 1 4 4 16 16 3 3 19 19 5 5 20 20 22 22 23 23 24 24 8 8 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 10 10 10 10 3 17 18 2 17 18 2 17 18 2 17 18 6 19 6 19 6 19 7 20 7 20 9 26 9 26 10 25 10 25 10 25 12 26 12 26 72.4616 -165.8862 -50.1508 62.6851 -57.3594 -176.2942 -59.0622 -179.1068 61.9584 178.2411 58.1966 -60.7382 115.9546 -63.3358 -121.4707 59.239 0.0214 -179.269 179.9471 0.31 -0.7745 179.5884 -37.4561 142.7572 142.1373 -37.6494 120.4274 -59.5303 -0.0169 -179.9746 -120.4531 59.5892 -179.9373 0.0241 0.0189 179.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 114 156 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= 6786 NPrTT= 34277 LenC2= 4890 LenP2D= 15879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00271 0.00331 0.00640 0.00792 0.01180 0.01518 0.01670 0.01752 0.02446 0.02606 0.02730 0.02793 0.02934 0.03118 0.03959 0.04108 0.04337 0.04414 0.04653 0.04751 0.05226 0.05834 0.06034 0.07118 0.07360 0.08496 0.09195 0.10190 0.10918 0.11924 0.13854 0.14469 0.15525 0.15923 0.15998 0.16020 0.16059 0.16088 0.16106 0.17300 0.17936 0.20907 0.22059 0.22116 0.22198 0.22781 0.23927 0.29237 0.32263 0.33248 0.34156 0.34201 0.34292 0.34340 0.34380 0.34451 0.34976 0.35136 0.35339 0.35396 0.41842 0.42367 0.44104 0.50522 0.50595 0.53146 0.57227 0.58154 1.01671 1.04483 1.04791 RFO step: Lambda=-1.37804546D-08. 1 2 3 0.00910181 0.00005752 0.00000000 0.00004292 0.00000214 0.00000214 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 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.66167 2.75753 1.87155 2.91784 2.81741 2.08475 2.08078 2.10350 2.59894 2.07226 2.67627 2.08180 2.36590 2.84379 2.09360 2.08539 2.09347 2.59575 2.07719 2.68282 2.08008 2.55709 2.36567 2.37365 2.55758 1.91318 1.89182 1.86981 1.80070 2.00573 1.91713 1.96506 2.00084 1.83888 1.94034 1.91221 1.87132 1.89855 2.14967 2.03971 2.09312 2.17990 2.07164 2.03165 1.93440 1.95460 1.93457 1.89024 1.85624 1.89030 2.17182 2.04533 2.06604 2.17414 2.07435 2.03470 3.18842 3.13337 3.18799 3.14292 3.13054 3.14338 3.14608 3.13124 3.14226 3.14369 3.14242 3.14403 1.27428 -2.90524 -0.85148 1.32587 -0.73677 -2.79434 -0.76483 -2.82747 1.39814 -3.00178 1.21876 -0.83881 1.95653 -1.14535 -2.22381 0.95750 -0.01113 -3.11300 3.13357 -0.00793 -0.04891 3.09278 -0.02153 3.11961 3.11700 -0.02504 2.10794 -1.03342 -0.00506 3.13676 -2.11827 1.02355 -3.14126 0.00050 0.00010 -3.14132 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00004 0.00001 -0.00012 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00002 0.00000 0.00007 0.00003 0.00002 -0.00006 0.00004 -0.00004 0.00001 0.00005 -0.00009 0.00004 -0.00013 0.00010 0.00003 -0.00007 0.00002 -0.00002 0.00003 0.00001 0.00004 0.00004 -0.00007 0.00002 -0.00009 0.00007 0.00002 -0.00018 0.00028 0.00019 0.00002 0.00001 -0.00031 -0.00030 -0.00047 0.00002 -0.00014 0.00005 -0.00007 0.00075 0.00083 0.00082 0.00056 0.00049 0.00047 0.00056 0.00049 0.00048 0.00049 0.00042 0.00040 -0.00024 -0.00019 -0.00023 -0.00018 -0.00018 -0.00013 0.00022 0.00044 0.00017 0.00039 0.00967 0.00935 0.00998 0.00966 0.00006 -0.00002 0.00006 -0.00002 0.00001 -0.00007 -0.00003 0.00000 0.00005 0.00008 -0.00025 -0.00007 0.00000 0.00016 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00002 -0.00006 0.00013 0.00000 0.00001 -0.00009 -0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00007 0.00007 -0.00001 0.00022 -0.00013 -0.00008 0.00008 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00007 0.00008 -0.00001 0.00015 -0.00011 -0.00004 0.00037 -0.00031 -0.00009 0.00006 0.00005 0.00039 0.00017 0.00057 0.00012 0.00007 0.00009 0.00018 -0.00208 -0.00212 -0.00215 -0.00007 0.00000 0.00000 -0.00001 0.00006 0.00006 0.00010 0.00017 0.00017 0.00124 0.00118 0.00123 0.00117 0.00116 0.00110 -0.00007 -0.00026 -0.00001 -0.00019 0.00814 0.00793 0.00783 0.00762 -0.00001 -0.00007 0.00000 -0.00005 0.00003 -0.00003 -0.00014 -0.00002 -0.00009 0.00004 -0.00006 -0.00003 0.00001 0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00007 0.00006 -0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00009 -0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00019 -0.00003 0.00010 0.00008 0.00006 0.00008 -0.00013 0.00009 0.00015 -0.00007 0.00015 0.00011 -0.00133 -0.00129 -0.00132 0.00049 0.00048 0.00047 0.00055 0.00055 0.00054 0.00059 0.00059 0.00057 0.00100 0.00099 0.00100 0.00099 0.00098 0.00097 0.00015 0.00019 0.00016 0.00020 0.01780 0.01729 0.01780 0.01729 0.00004 -0.00009 0.00006 -0.00007 0.00004 -0.00010 -0.00018 -0.00001 -0.00004 0.00013 3.66161 2.75750 1.87156 2.91789 2.81745 2.08474 2.08077 2.10351 2.59893 2.07226 2.67627 2.08181 2.36588 2.84379 2.09360 2.08539 2.09346 2.59574 2.07718 2.68281 2.08007 2.55710 2.36565 2.37364 2.55758 1.91314 1.89186 1.86974 1.80076 2.00571 1.91714 1.96504 2.00086 1.83886 1.94032 1.91224 1.87132 1.89854 2.14965 2.03970 2.09316 2.17999 2.07161 2.03159 1.93440 1.95461 1.93454 1.89021 1.85624 1.89033 2.17179 2.04534 2.06606 2.17420 2.07431 2.03468 3.18860 3.13334 3.18809 3.14300 3.13059 3.14346 3.14595 3.13134 3.14241 3.14362 3.14257 3.14414 1.27295 -2.90653 -0.85281 1.32636 -0.73628 -2.79387 -0.76428 -2.82692 1.39868 -3.00119 1.21935 -0.83824 1.95753 -1.14436 -2.22281 0.95849 -0.01015 -3.11204 3.13372 -0.00774 -0.04875 3.09298 -0.00374 3.13690 3.13480 -0.00774 2.10799 -1.03351 -0.00500 3.13668 -2.11824 1.02345 -3.14144 0.00050 0.00006 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.039179 0.009106 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.079892e-07 Optimization completed on the basis of negligible forces. -- 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 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 11 12 13 14 3 4 21 4 5 16 17 18 6 19 7 20 11 9 22 23 24 10 25 12 26 13 14 15 15 1.9377 1.4592 0.9904 1.5441 1.4909 1.1032 1.1011 1.1131 1.3753 1.0966 1.4162 1.1016 1.252 1.5049 1.1079 1.1035 1.1078 1.3736 1.0992 1.4197 1.1007 1.3532 1.2519 1.2561 1.3534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 4 4 5 2 2 2 3 3 17 3 3 6 5 5 7 9 9 9 22 22 23 8 8 10 9 9 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 21 4 5 16 5 16 16 3 17 18 17 18 18 6 19 19 7 20 20 22 23 24 23 24 24 10 25 25 12 26 26 109.6172 108.3932 107.132 103.1725 114.9201 109.8436 112.5896 114.64 105.3601 111.1733 109.5615 107.2188 108.7786 123.167 116.867 119.9271 124.8992 118.6961 116.4047 110.8327 111.9905 110.8425 108.3026 106.3547 108.3062 124.436 117.1886 118.3754 124.5689 118.8514 116.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 7 10 11 12 13 6 7 10 11 12 7 11 12 13 14 15 7 11 12 13 14 11 13 14 15 15 14 11 13 14 15 15 19 21 25 21 25 21 19 21 25 21 25 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.529 182.6582 180.0763 179.3666 180.1025 180.2571 179.4069 180.0382 180.12 180.0476 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 21 21 21 1 1 1 5 5 5 16 16 16 1 1 4 4 16 16 3 3 19 19 5 5 20 20 22 22 23 23 24 24 8 8 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 10 10 10 3 17 18 2 17 18 2 17 18 2 17 18 6 19 6 19 6 19 7 20 7 20 9 26 9 26 10 25 10 25 10 25 12 26 12 73.011 -166.4581 -48.7863 75.9669 -42.2137 -160.104 -43.8214 -162.002 80.1077 -171.9895 69.83 -48.0603 112.1007 -65.6235 -127.415 54.8608 -0.6378 -178.362 179.5403 -0.4545 -2.8022 177.203 -1.2338 178.7407 178.5909 -1.4346 120.7763 -59.2106 -0.2902 179.7229 -121.3681 58.645 -179.9809 0.0288 0.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:8,9,10,12,14,15,13,11,7,6,5,4,3,1,2/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3/rA:26ClOCCC3C3C2CC3C3C2C2C2C2C2HHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;;s8;s9;s7;s10;s11;s12;s13s14;s3;s4;s4;s5;s6;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.118583 0.000000 1.789880 2.447828 0.000000 2.728172 1.422418 1.529427 0.000000 2.683692 2.956790 1.503407 2.521920 0.000000 3.705105 4.205632 2.504687 3.590023 1.340476 0.000000 4.857757 5.124290 3.815844 4.772174 2.411274 1.420683 0.000000 14.377794 13.924618 13.625356 14.213541 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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 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.22404 0.97397 1.01178 1.08327 0.92642 1.79974 1.80308 1.78560 0.22773 0.22730 0.22869 0.88336 0.92802 0.70595 0.89949 0.95221 0.57507 1.13230 0.85952 0.94683 0.89388 1.07577 1.10905 1.27674 0.28287 0.35187 0.48267 1.17436 0.81396 0.72493 0.77436 0.88591 0.95019 0.77849 0.13104 0.20127 0.08804 1.17436 0.81424 0.74583 0.57200 0.96400 0.76034 0.88855 0.21763 0.04190 0.13248 1.17443 0.81400 0.75856 0.45158 0.89503 0.89450 0.80481 -0.04301 0.15519 0.19570 1.17433 0.81404 0.75465 0.51283 0.89931 0.91283 0.83499 0.09740 0.11995 0.19879 1.17444 0.81375 0.75289 0.32604 0.97451 0.80311 0.80827 -0.05476 0.18094 0.18862 1.17417 0.81435 0.72845 0.70042 0.87812 0.94149 0.92961 0.13279 0.22796 0.21131 1.17447 0.81405 0.76435 0.47506 0.91300 0.94247 0.72171 0.02185 0.09163 0.21870 1.17432 0.81407 0.75312 0.48827 0.89095 0.95289 0.81206 0.11430 0.06110 0.24026 1.17433 0.81382 0.74729 0.22460 0.96647 0.83748 0.83214 0.07100 0.18651 0.17720 1.17448 0.81372 0.75682 0.33752 0.97764 0.79660 0.79776 -0.06195 0.17973 0.18887 1.17432 0.81385 0.74506 0.25040 0.96840 0.83092 0.83487 0.02625 0.17862 0.18406 1.17430 0.81385 0.74477 0.21683 0.96338 0.83861 0.84466 0.06596 0.19634 0.17632 1.17434 0.81382 0.74770 0.25464 0.97176 0.82784 0.82458 0.02902 0.17453 0.18079 0.51493 0.21084 0.51706 0.23325 0.51907 0.27184 0.51624 0.19756 0.51523 0.23084 0.49894 0.15472 0.51035 0.25356 0.51355 0.25773 0.51026 0.25336 0.51885 0.23013 0.51525 0.23366 3.7988 0.0783 -2.6564 4.6361 -72.9526 -93.1576 -97.0504 13.9855 18.0889 -0.0009 14.7676 -5.4374 -9.3302 13.9855 18.0889 -0.0009 500.3950 -10.4658 -32.0071 80.2501 -37.1180 -99.8272 37.8654 -0.0925 -15.9006 -0.9356 -12934.0554 -586.2744 -352.8307 614.4228 814.5696 29.3713 15.5913 164.1554 11.3967 -2574.2117 -2543.8082 -153.2818 -25.4064 88.2696 -21.6316 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 0 207.59149999999994 AuxInfo=1/0/N:8,9,10,12,14,15,13,11,7,6,5,4,3,1,2/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3/rA:26ClOCCC3C3C2CC3C3C2C2C2C2C2HHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;;s8;s9;s7;s10;s11;s12;s13s14;s3;s4;s4;s5;s6;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.405295 0.000000 1.937672 2.528271 0.000000 2.833156 1.459221 1.544056 0.000000 2.771165 2.954901 1.490907 2.558683 0.000000 3.778536 4.230788 2.521464 3.690501 1.375302 0.000000 4.943708 5.160045 3.848778 4.895829 2.475050 1.416223 0.000000 14.687562 14.332353 13.941744 14.700483 12.454438 11.671700 10.257615 0.000000 13.194432 12.844128 12.438442 13.200382 10.950642 10.181207 8.769072 1.504867 0.000000 12.474726 12.277269 11.659368 12.496853 10.188647 9.300264 7.885251 2.547403 1.373611 0.000000 6.080876 6.167349 5.073927 6.054666 3.651799 2.667469 1.251978 9.013509 7.529117 6.633278 0.000000 11.077459 10.906438 10.241547 11.092873 8.773051 7.881756 6.466381 3.871768 2.472907 1.419685 5.214463 0.000000 7.348494 7.335674 6.407708 7.338615 4.962245 4.020530 2.605097 7.669856 6.191937 5.280179 1.353155 3.861308 0.000000 9.858800 9.727223 8.996966 9.868220 7.533167 6.629903 5.214588 5.094336 3.648789 2.670825 3.962646 1.251856 2.609494 0.000000 8.549157 8.470307 7.652165 8.549976 6.195505 5.276553 3.861176 6.426492 4.958899 4.024154 2.609238 2.605229 1.256083 1.353412 0.000000 2.438419 3.456465 1.103200 2.181195 2.168745 2.670403 4.086397 14.336397 12.842808 11.970133 5.337759 10.551844 6.690755 9.299997 7.946714 0.000000 2.828890 2.047672 2.176012 1.101102 3.468345 4.599469 5.873688 15.751724 14.249477 13.546164 7.061045 12.138645 8.362650 10.909413 9.584060 2.577242 0.000000 3.789835 2.131135 2.154233 1.113127 2.953560 3.790293 4.956876 14.706249 13.218079 12.469984 6.087048 11.075090 7.351470 9.857289 8.549735 2.405456 1.800164 0.000000 3.070845 2.707194 2.214276 2.880119 1.096591 2.144478 2.741285 12.074162 10.571358 9.928039 3.698190 8.534015 4.878903 7.328305 6.040747 3.129798 3.794389 3.420201 0.000000 4.016360 4.816240 2.734479 3.966546 2.135430 1.101644 2.146381 12.249270 10.781176 9.803953 3.290374 8.400524 4.593887 7.158779 5.823804 2.414894 4.751024 3.917842 3.111391 0.000000 3.986096 0.990382 2.829556 2.020045 2.779678 3.914709 4.641901 13.501076 12.021140 11.473783 5.543645 10.118722 6.641217 8.959834 7.733653 3.751838 2.874743 2.341869 2.387185 4.618619 0.000000 15.216812 14.626517 14.395297 15.057472 12.909535 12.172471 10.767474 1.107883 2.162843 3.273394 9.535787 4.509763 8.209091 5.687711 6.987062 14.821347 16.122800 15.024366 12.492613 12.780769 13.759300 0.000000 15.130779 14.886511 14.348276 15.161518 12.873108 11.997342 10.582268 1.103540 2.173964 2.697082 9.330304 4.116082 7.977178 5.367720 6.721116 14.667203 16.215280 15.126206 12.576305 12.490089 14.062062 1.792507 0.000000 15.013368 14.775989 14.394934 15.185121 12.906789 12.173776 10.768048 1.107814 2.162913 3.276621 9.536859 4.512314 8.210318 5.689775 6.988597 14.826905 16.214319 15.263522 12.478925 12.786170 13.973782 1.773654 1.792491 0.000000 12.735740 12.261605 12.025682 12.721636 10.535369 9.883797 8.493076 2.232600 1.099202 2.128422 7.287263 2.709063 6.000422 3.660686 4.839293 12.513790 13.762316 12.787563 10.060725 10.575923 11.435690 2.599437 3.140386 2.596256 0.000000 13.084177 13.002459 12.236252 13.125060 10.790836 9.806876 8.406908 2.769628 2.134851 1.100729 7.165019 2.150705 5.830076 3.295575 4.599945 12.461855 14.170937 13.052886 10.622120 10.207650 12.210730 3.542535 2.456563 3.547774 3.101730 0.000000 1.6979030 0.0854914 0.0845393 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= 159 159 159 160 160 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 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= 6786 NPrTT= 34277 LenC2= 4825 LenP2D= 15630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1035.93754845739 -1036.01794580611 -0.080397348725 -1036.15166896773 -0.133723161616 -1036.15880590517 -0.007136937440 -1036.16841430170 -0.009608396537 -1036.17134306276 -0.002928761058 -1036.17159972516 -0.000256662395 -1036.17161697297 -0.000017247816 -1036.17162096205 -0.000003989075 -1036.17170406486 -0.000083102809 -1036.17170360711 0.000000457749 -1036.17170411338 -0.000000506270 -1036.17170422742 -0.000000114040 -1036.17170426155 -0.000000034130 -1036.17170426284 -0.000000001294 -1036.17170426288 -0.000000000040 -1036.17170426293 -0.000000000047 -1036.17170426292 0.000000000015 -1036.17170426 18 1.032871146468e+03 -4.041125185154e+03 1.168312377624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49454703e+00 3.07993094e-02 -1.04512369e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016575792 -0.004471464 0.038398633 -0.011358585 0.019242042 0.013833393 0.017032101 -0.002266469 -0.033809059 -0.005989685 -0.005123801 -0.006610784 -0.023492958 0.014240129 0.006223131 0.022737589 -0.009243302 -0.005829486 -0.084525657 -0.010645659 -0.008326353 -0.000733844 -0.001700180 0.000200109 0.018906512 0.018350648 -0.000452236 -0.021989262 -0.015373708 -0.000033488 0.097852955 0.007952254 0.006497201 0.084195814 0.003726077 0.006136126 -0.103937896 -0.009113876 -0.007208572 -0.098410023 -0.009527333 -0.006670876 0.104083308 0.009391298 0.007291554 -0.000007103 -0.004757673 -0.003800621 -0.004819771 -0.000038033 0.003469928 0.003352626 -0.008746149 -0.010991597 0.000948298 0.004153298 0.004962122 -0.003191604 -0.008223797 -0.003844168 0.015003352 0.008445452 0.000230461 0.005055696 0.005249084 -0.005320423 0.002328606 -0.005295902 0.000731540 0.004259538 0.006272231 0.004743611 -0.005444637 0.005030648 -0.000936484 0.004720421 -0.007525815 0.001116336 0.104083308 0.028594579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.19775517385 -1036.19783501194 -0.000079838086 -1036.19783510032 -0.000000088380 -1036.19778953607 0.000045564250 -1036.19778873245 0.000000803620 -1036.19778949302 -0.000000760569 -1036.19778961167 -0.000000118650 -1036.19778976001 -0.000000148345 -1036.19778977128 -0.000000011268 -1036.19778977172 -0.000000000447 -1036.19778977177 -0.000000000048 -1036.19778977177 0.000000000000 -1036.19778977 12 1.031706881184e+03 -4.003395577211e+03 1.150170148442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.22402 0.97426 1.01214 1.08229 0.93251 1.79962 1.80279 1.78460 0.22822 0.22783 0.22948 0.87604 0.91835 0.68410 0.93507 0.98659 0.62470 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0.95210 0.82995 0.83330 0.05475 0.20195 0.19032 1.17436 0.81393 0.75023 0.27354 0.95741 0.82114 0.81296 0.01335 0.18577 0.18839 0.51067 0.22321 0.51167 0.23438 0.51116 0.28832 0.51059 0.19396 0.50789 0.25124 0.48866 0.16496 0.50456 0.25916 0.50962 0.26171 0.50458 0.25884 0.51341 0.24434 0.50833 0.25032 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 O C C C C C C C C C C C C C H H H H H H H H H H H -0.066462 -0.420822 -0.444896 -0.298769 -0.118311 -0.295852 0.037573 -0.734711 -0.128720 -0.284377 -0.040664 0.043281 0.001782 -0.046393 0.008918 0.266121 0.253943 0.200515 0.295450 0.240877 0.346371 0.236284 0.228669 0.236586 0.242256 0.241352 0.00000 1.81153681e+00 -1.19347556e-01 -1.16428171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6045 -0.3034 -2.9593 5.4818 -68.1622 -93.9254 -98.1930 15.3533 20.2185 1.4533 18.5979 -7.1652 -11.4328 15.3533 20.2185 1.4533 562.0378 -23.7574 -34.2950 78.9800 -41.8489 -106.3176 44.6220 -1.6506 -16.1134 8.8174 -13125.7976 -537.4956 -414.2802 731.6441 894.5463 49.4333 18.8328 223.9169 18.6979 -2708.9490 -2700.9501 -155.5493 81.3977 94.2066 -29.4200 0 -1036.1977898 7.035E-9 1.269E-5 13.8271189,-5.3271361,-8.4999828,11.4148223,15.0319635,1.0805085 C01 [X(C13H11Cl1O1)] 1.8115368 -0.1193476 -1.1642817 @ -0.000001973 0.000005794 0.000000227 -0.000003244 -0.000014002 -0.000035658 0.000030102 -0.000007304 -0.000004133 -0.000006110 0.000029201 0.000012539 -0.000047381 0.000000532 0.000003859 0.000042007 0.000020672 0.000014496 -0.000021446 -0.000010776 -0.000004655 -0.000014542 -0.000006798 -0.000005386 0.000021592 0.000008686 0.000003616 -0.000030841 0.000008607 0.000007633 0.000011617 -0.000013083 -0.000002737 0.000015770 -0.000008826 -0.000001407 -0.000016496 0.000006216 0.000006059 -0.000006209 -0.000002214 0.000000912 0.000014832 0.000003113 -0.000002312 -0.000001944 0.000001917 0.000000625 0.000002159 -0.000006975 0.000003399 -0.000004140 0.000001602 0.000000007 0.000012127 -0.000000413 -0.000001902 -0.000003889 -0.000002790 -0.000001623 0.000001555 -0.000006025 0.000013176 0.000002818 -0.000000361 0.000002343 0.000000956 -0.000000460 0.000000258 0.000001698 -0.000000663 -0.000001591 -0.000001399 -0.000004430 -0.000005083 0.000002380 -0.000001222 -0.000002662 207.59149999999994 AuxInfo=1/0/N:8,9,10,12,14,15,13,11,7,6,5,4,3,1,2/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3/rA:26ClOCCC3C3C2CC3C3C2C2C2C2C2HHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;;s8;s9;s7;s10;s11;s12;s13s14;s3;s4;s4;s5;s6;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102739 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.59149999999994 0 1 AuxInfo=1/0/N:8,9,10,12,14,15,13,11,7,6,5,4,3,1,2/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3/rA:26ClOCCC3C3C2CC3C3C2C2C2C2C2HHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;;s8;s9;s7;s10;s11;s12;s13s14;s3;s4;s4;s5;s6;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32569.inp" -scrdir="/scratch/" chk=000102739-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 000102739 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000028 0.085695 0.033538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.729767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.3207709048 180 416 180 57 57 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 0 207.59149999999994 AuxInfo=1/0/N:8,9,10,12,14,15,13,11,7,6,5,4,3,1,2/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3/rA:26ClOCCC3C3C2CC3C3C2C2C2C2C2HHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;;s8;s9;s7;s10;s11;s12;s13s14;s3;s4;s4;s5;s6;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.405294 0.000000 1.937671 2.528271 0.000000 2.833155 1.459222 1.544056 0.000000 2.771165 2.954901 1.490907 2.558684 0.000000 3.778535 4.230788 2.521464 3.690501 1.375302 0.000000 4.943708 5.160045 3.848778 4.895829 2.475050 1.416224 0.000000 14.687562 14.332352 13.941743 14.700483 12.454437 11.671700 10.257614 0.000000 13.194431 12.844128 12.438441 13.200382 10.950641 10.181207 8.769072 1.504866 0.000000 12.474726 12.277269 11.659368 12.496854 10.188647 9.300265 7.885251 2.547402 1.373611 0.000000 6.080876 6.167349 5.073927 6.054666 3.651799 2.667469 1.251978 9.013508 7.529116 6.633278 0.000000 11.077459 10.906438 10.241546 11.092873 8.773051 7.881756 6.466381 3.871767 2.472907 1.419686 5.214463 0.000000 7.348495 7.335675 6.407708 7.338616 4.962245 4.020531 2.605097 7.669855 6.191936 5.280178 1.353155 3.861307 0.000000 9.858800 9.727223 8.996966 9.868220 7.533167 6.629904 5.214588 5.094335 3.648789 2.670826 3.962646 1.251856 2.609494 0.000000 8.549157 8.470308 7.652165 8.549977 6.195505 5.276553 3.861175 6.426492 4.958899 4.024155 2.609238 2.605229 1.256083 1.353412 0.000000 2.438418 3.456465 1.103200 2.181196 2.168745 2.670403 4.086397 14.336396 12.842808 11.970134 5.337759 10.551844 6.690756 9.299998 7.946714 0.000000 2.828889 2.047672 2.176012 1.101102 3.468346 4.599469 5.873688 15.751724 14.249477 13.546164 7.061045 12.138645 8.362651 10.909414 9.584061 2.577242 0.000000 3.789834 2.131135 2.154233 1.113127 2.953560 3.790293 4.956876 14.706248 13.218078 12.469985 6.087048 11.075090 7.351470 9.857289 8.549735 2.405456 1.800164 0.000000 3.070844 2.707195 2.214276 2.880120 1.096591 2.144478 2.741285 12.074161 10.571357 9.928039 3.698189 8.534014 4.878904 7.328304 6.040747 3.129798 3.794390 3.420201 0.000000 4.016360 4.816241 2.734479 3.966547 2.135430 1.101644 2.146382 12.249269 10.781176 9.803954 3.290374 8.400524 4.593887 7.158779 5.823804 2.414895 4.751024 3.917842 3.111391 0.000000 3.986095 0.990382 2.829556 2.020045 2.779678 3.914709 4.641901 13.501076 12.021140 11.473784 5.543645 10.118722 6.641217 8.959834 7.733653 3.751838 2.874743 2.341870 2.387186 4.618620 0.000000 15.216812 14.626517 14.395297 15.057472 12.909535 12.172471 10.767473 1.107884 2.162843 3.273393 9.535786 4.509763 8.209090 5.687711 6.987062 14.821347 16.122800 15.024366 12.492613 12.780769 13.759300 0.000000 15.130778 14.886511 14.348275 15.161518 12.873107 11.997342 10.582268 1.103540 2.173964 2.697082 9.330304 4.116082 7.977177 5.367720 6.721116 14.667203 16.215280 15.126206 12.576305 12.490089 14.062062 1.792508 0.000000 15.013368 14.775989 14.394934 15.185121 12.906788 12.173776 10.768047 1.107815 2.162914 3.276621 9.536858 4.512314 8.210317 5.689775 6.988597 14.826905 16.214319 15.263522 12.478924 12.786170 13.973782 1.773654 1.792492 0.000000 12.735740 12.261605 12.025682 12.721636 10.535369 9.883798 8.493076 2.232600 1.099202 2.128422 7.287263 2.709063 6.000421 3.660686 4.839293 12.513790 13.762316 12.787563 10.060724 10.575923 11.435690 2.599437 3.140386 2.596256 0.000000 13.084177 13.002460 12.236252 13.125060 10.790836 9.806877 8.406908 2.769627 2.134851 1.100729 7.165019 2.150706 5.830076 3.295575 4.599945 12.461856 14.170937 13.052886 10.622120 10.207650 12.210731 3.542535 2.456563 3.547773 3.101730 0.000000 C13H11ClO 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 0 207.59149999999994 AuxInfo=1/0/N:8,9,10,12,14,15,13,11,7,6,5,4,3,1,2/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3/rA:26ClOCCC3C3C2CC3C3C2C2C2C2C2HHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s6;;s8;s9;s7;s10;s11;s12;s13s14;s3;s4;s4;s5;s6;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6979034 0.0854914 0.0845393 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= 6786 NPrTT= 34277 LenC2= 4825 LenP2D= 15630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1035.98985089265 -1036.04614773765 -0.056296845001 -1036.16102246604 -0.114874728395 -1036.14490500249 0.016117463556 -1036.17399656090 -0.029091558410 -1036.19645444287 -0.022457881979 -1036.19740018953 -0.000945746656 -1036.19766352294 -0.000263333413 -1036.19770032995 -0.000036807010 -1036.19770939061 -0.000009060660 -1036.19779145332 -0.000082062706 -1036.19779090421 0.000000549111 -1036.19779158432 -0.000000680110 -1036.19779164409 -0.000000059775 -1036.19779169614 -0.000000052044 -1036.19779170140 -0.000000005260 -1036.19779170154 -0.000000000141 -1036.19779170167 -0.000000000135 -1036.19779170170 -0.000000000032 -1036.19779170171 -0.000000000002 -1036.19779170 20 1.031706845230e+03 -4.003395548377e+03 1.150170140540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662959. 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= 16290 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= 8.66D-15 1.23D-09 XBig12= 4.50D+03 6.05D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 2.92D+03 1.99D+01. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.53D+01 4.49D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 7.05D-03 1.01D-02. 58 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 2.17D-06 1.97D-04. 10 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 2.38D-10 1.47D-06. 1 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 4.25D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 655.291 29.170 99.479 15.793 9.488 101.039 1679.135 94.434 165.942 55.048 32.614 180.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.800S 2017-07-26T15:35:48.000+02:00 -100.68003 -18.77365 -9.97699 -9.96672 -9.95197 -9.94923 -9.94662 -9.94569 -9.94163 -9.94130 -9.94004 -9.93988 -9.93853 -9.93709 -9.91217 -9.15853 -6.98418 -6.97098 -6.97054 -0.94335 -0.78530 -0.75850 -0.74997 -0.73497 -0.71057 -0.68619 -0.66970 -0.64871 -0.61365 -0.58179 -0.54479 -0.53300 -0.51731 -0.47541 -0.46702 -0.46561 -0.43829 -0.40959 -0.40541 -0.39052 -0.38596 -0.36117 -0.35398 -0.34845 -0.34336 -0.33843 -0.33285 -0.32002 -0.28970 -0.28788 -0.28403 -0.25877 -0.24907 -0.24161 -0.23345 -0.21348 -0.19717 -0.11772 -0.08830 -0.07145 -0.02589 -0.00202 0.02279 0.03538 0.07726 0.08112 0.08365 0.08590 0.09841 0.10985 0.11301 0.12241 0.12986 0.13173 0.13577 0.14420 0.14750 0.15420 0.15658 0.16507 0.17702 0.18117 0.19131 0.19611 0.21237 0.22640 0.23632 0.23775 0.24610 0.25161 0.25490 0.26409 0.27342 0.27566 0.28211 0.28655 0.29635 0.30463 0.31057 0.31565 0.32133 0.33267 0.34054 0.35029 0.36186 0.37189 0.38410 0.38498 0.40589 0.41118 0.44390 0.45245 0.46952 0.47834 0.50136 0.51439 0.52176 0.52570 0.55619 0.55903 0.57538 0.59941 0.62526 0.64420 0.65808 0.67777 0.69145 0.71425 0.73354 0.74501 0.75869 0.77464 0.80506 0.82568 0.82837 0.84803 0.86211 0.87939 0.89733 0.90871 0.93245 0.95467 0.98035 0.98675 1.00323 1.03273 1.04764 1.06716 1.07829 1.08874 1.10500 1.12611 1.14141 1.18962 1.23872 1.26125 1.28170 1.30498 1.34464 1.36376 1.61619 5.91386 5.92061 5.94044 8.67955 22.20917 22.42373 22.43524 22.47143 22.51791 22.56628 22.59750 22.61665 22.67992 22.69419 22.77873 22.83570 22.84877 41.46345 217.55188 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 O C C C C C C C C C C C C C H H H H H H H H H H H -0.066457 -0.420815 -0.444814 -0.298783 -0.118403 -0.295843 0.037575 -0.734679 -0.128723 -0.284378 -0.040688 0.043255 0.001787 -0.046363 0.008913 0.266091 0.253938 0.200524 0.295494 0.240870 0.346383 0.236270 0.228666 0.236577 0.242252 0.241353 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 Cl O C C C C C C C C C C C C C -0.066457 -0.074432 -0.178723 0.155678 0.177091 -0.054973 0.037575 -0.033167 0.113529 -0.043025 -0.040688 0.043255 0.001787 -0.046363 0.008913 0.00000 1.84018408e+00 2.38060012e-01 -1.09906214e+00 6.55291044e+02 2.91701064e+01 9.94786140e+01 1.57925252e+01 9.48792668e+00 1.01039064e+02 -10.5106 -1.0315 -0.0027 0.0005 0.0008 1.8260 11.1885 20.4919 26.0653 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 6.1608 20.3302 25.9974 52.2937 58.6096 73.7962 88.3095 120.8957 139.4607 174.5113 186.3422 209.2938 223.4174 251.1549 286.2878 309.5524 342.8778 357.0156 371.3296 377.7946 429.6809 461.2687 472.0978 488.2740 508.7168 513.2027 552.8576 627.1393 659.4518 802.0744 846.0202 860.1734 881.3590 943.2344 946.9001 953.5138 972.8255 1029.3453 1039.3254 1117.1409 1122.9344 1155.8741 1162.4145 1193.2665 1225.5168 1273.0736 1277.1923 1288.4095 1313.9863 1333.8445 1381.7658 1394.5754 1426.0002 1446.9618 1454.8229 1465.9313 1605.2040 1629.8468 2095.8912 2198.3407 2225.7299 2944.3569 2966.5521 3037.9855 3061.8135 3072.1634 3079.5296 3084.0304 3097.4280 3118.9281 3138.4890 3565.9317 2.4838 6.3191 4.1717 4.7808 5.5506 4.2168 3.7852 6.4548 3.4903 1.2040 5.1899 4.3505 4.0288 7.1773 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