Gaussian 09 GINC-KIMIK2073 CBGUSER 000231258 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.0223999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,14,12,13,11,1,2,4,5,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:25ClClNN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3s4s5;s1s4;s2s5;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22305.inp" -scrdir="/scratch/" chk=000231258.chk nprocshared=4 mem=3GB #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 000231258 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 12 13 9 10 11 11 12 11 13 7 8 15 16 9 17 18 10 19 20 21 22 23 24 14 14 25 1.7213 1.7213 1.4947 1.4947 1.3857 1.3982 1.3486 1.3982 1.3485 1.5345 1.5345 1.1072 1.1068 1.5365 1.1087 1.1063 1.5365 1.1063 1.1087 1.1154 1.1133 1.1133 1.1154 1.403 1.403 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 10 11 11 7 7 7 8 8 15 6 6 6 9 9 17 6 6 6 10 10 19 3 3 3 7 7 21 3 3 3 8 8 23 3 3 4 1 1 4 2 2 5 12 12 13 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 12 13 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 5 5 4 14 14 5 14 14 13 25 25 113.155 119.3839 119.3832 116.8367 116.837 111.2647 109.911 109.8333 109.9109 109.8332 105.95 111.303 110.0465 110.3396 109.6365 109.5672 105.7989 111.3038 110.3396 110.047 109.5674 109.6355 105.7984 111.1721 110.3813 106.7676 110.6881 110.8967 106.7747 111.1731 106.7673 110.3808 110.896 110.6857 106.7778 118.5347 118.5373 122.6753 116.7758 119.0045 124.2179 116.777 119.0033 124.2179 115.1726 122.4138 122.4131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 12 12 11 11 13 13 11 11 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 4 4 2 2 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 7 21 22 7 21 22 8 23 24 8 23 24 4 5 4 5 3 5 1 14 3 4 2 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 13 25 13 25 12 25 12 25 -55.7574 -178.9909 65.3195 92.809 -30.4245 -146.1141 55.7552 -65.3212 178.9859 -92.8115 146.1122 30.4193 19.5177 -166.1001 166.1308 -19.487 171.7695 -2.3664 -179.529 0.9675 -171.7719 2.3639 179.5218 -0.9623 -53.5719 68.1802 -175.4376 68.409 -169.8389 -53.4567 -175.4015 -53.6494 62.7329 53.5698 175.4362 -68.1821 -68.4113 53.4551 169.8369 175.3993 -62.7343 53.6475 54.1056 177.1631 -64.5166 -67.8845 55.173 173.4933 176.4185 -60.524 57.7963 -54.1014 64.5205 -177.1572 -176.4148 -57.793 60.5293 67.8893 -173.4889 -55.1666 -179.1778 0.5776 0.3153 -179.9293 179.1878 -0.5676 -0.3181 179.9265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32203 LenC2= 5901 LenP2D= 19454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.87D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00495 0.00547 0.01098 0.01779 0.01883 0.02048 0.02110 0.02140 0.02187 0.02191 0.02201 0.02609 0.04024 0.04229 0.04281 0.04810 0.04941 0.05001 0.05519 0.05819 0.06189 0.06800 0.07986 0.08027 0.08084 0.08287 0.09055 0.09126 0.09334 0.12013 0.12412 0.15396 0.16001 0.16118 0.16607 0.22470 0.24806 0.24975 0.25000 0.25001 0.25006 0.25771 0.27562 0.28090 0.28150 0.29084 0.29867 0.32041 0.32141 0.32243 0.32260 0.32473 0.32703 0.32740 0.32811 0.32915 0.32992 0.33006 0.33049 0.33440 0.35461 0.43922 0.44520 0.45661 0.46202 0.52725 0.52794 0.56306 RFO step: Lambda=-1.45534057D-06. 1 2 3 0.00113027 0.00000215 0.00000000 0.00000806 0.00000799 0.00000799 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44930 3.44895 2.79889 2.79948 2.58537 2.61802 2.51731 2.61776 2.51748 2.92428 2.92336 2.09770 2.08999 2.92062 2.09264 2.09087 2.92297 2.09094 2.09256 2.07844 2.09798 2.09839 2.07866 2.67224 2.67233 2.05600 2.01768 2.13178 2.13301 2.03536 2.03540 1.93163 1.90734 1.92686 1.90778 1.92524 1.86362 1.93782 1.91700 1.93179 1.90298 1.90018 1.87265 1.94006 1.93206 1.91691 1.89849 1.90220 1.87260 1.92698 1.88832 1.88856 1.95197 1.91351 1.89303 1.92640 1.88877 1.88768 1.91414 1.95381 1.89148 2.06571 2.06571 2.15176 2.04052 2.05617 2.18649 2.04066 2.05611 2.18642 1.97093 2.15597 2.15629 -0.97151 -3.11284 1.12267 2.13044 -0.01088 -2.05856 0.96785 -1.12689 3.11068 -2.13407 2.05437 0.00876 0.01481 -3.13112 3.11415 -0.03178 3.13232 -0.00470 3.13959 0.00003 -3.13195 0.00507 3.14086 -0.00081 -0.95170 1.15440 -3.06416 1.15012 -3.02697 -0.96233 -3.08833 -0.98224 1.08239 0.94959 3.06159 -1.15692 -1.15197 0.96003 3.02471 3.08716 -1.08402 0.98066 0.93895 3.04260 -1.14015 -1.17541 0.92824 3.02868 3.06991 -1.10963 0.99081 -0.93355 1.14586 -3.03721 -3.06515 -0.98575 1.11437 1.18161 -3.02217 -0.92206 -3.13590 0.00388 0.00365 -3.13976 3.13829 -0.00149 -0.00323 3.14018 0.00007 0.00008 0.00005 0.00001 0.00050 -0.00023 0.00026 -0.00019 0.00024 0.00012 0.00015 -0.00001 -0.00004 0.00018 -0.00002 0.00001 0.00010 0.00002 -0.00003 -0.00008 -0.00001 -0.00005 -0.00010 0.00007 0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00002 -0.00005 0.00005 0.00006 -0.00002 -0.00003 -0.00004 -0.00003 0.00005 -0.00005 -0.00006 0.00011 0.00000 0.00010 -0.00010 -0.00001 0.00012 -0.00011 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00006 0.00009 -0.00007 0.00009 0.00011 -0.00005 0.00001 0.00003 -0.00011 0.00005 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00039 -0.00039 0.00009 0.00006 0.00029 -0.00019 0.00016 -0.00019 0.00016 0.00007 0.00005 0.00003 -0.00003 -0.00015 0.00003 0.00001 -0.00008 0.00002 0.00003 -0.00008 -0.00004 -0.00002 -0.00008 -0.00006 -0.00006 0.00010 -0.00011 0.00000 -0.00005 -0.00003 -0.00003 -0.00005 0.00000 0.00002 0.00002 -0.00005 0.00006 0.00002 -0.00002 0.00006 -0.00003 -0.00006 0.00003 0.00010 0.00004 -0.00001 -0.00010 -0.00005 0.00001 -0.00002 0.00004 -0.00009 0.00006 -0.00002 0.00003 -0.00004 -0.00006 0.00002 0.00002 0.00007 -0.00002 -0.00004 -0.00009 0.00013 -0.00003 0.00012 -0.00008 -0.00003 0.00011 -0.00008 0.00008 -0.00004 -0.00004 -0.00022 -0.00031 -0.00031 -0.00043 -0.00052 -0.00052 0.00010 0.00013 0.00018 0.00030 0.00034 0.00038 -0.00141 0.00162 -0.00163 0.00140 0.00230 -0.00089 0.00052 0.00006 -0.00234 0.00086 -0.00047 0.00001 0.00007 0.00004 0.00010 0.00007 0.00004 0.00010 0.00016 0.00013 0.00019 -0.00014 -0.00017 -0.00013 -0.00012 -0.00015 -0.00011 -0.00018 -0.00021 -0.00018 0.00016 0.00024 0.00030 0.00018 0.00026 0.00032 0.00020 0.00028 0.00034 0.00001 -0.00008 -0.00004 -0.00004 -0.00013 -0.00009 0.00002 -0.00006 -0.00003 0.00022 -0.00012 0.00069 0.00035 -0.00024 0.00010 -0.00072 -0.00038 0.00009 0.00012 0.00012 0.00000 0.00078 -0.00035 0.00038 -0.00025 0.00035 0.00025 0.00037 -0.00006 -0.00010 0.00065 -0.00009 0.00000 0.00032 0.00005 -0.00010 -0.00013 0.00006 -0.00007 -0.00018 0.00019 0.00017 -0.00005 0.00027 -0.00004 -0.00017 0.00005 0.00008 -0.00024 -0.00020 0.00002 -0.00034 0.00004 0.00075 -0.00017 -0.00024 -0.00027 0.00010 0.00026 0.00034 -0.00014 -0.00032 -0.00038 0.00054 -0.00003 0.00035 0.00029 -0.00053 0.00001 0.00013 -0.00041 0.00051 0.00028 0.00009 -0.00025 -0.00018 -0.00047 0.00055 -0.00015 -0.00013 0.00028 0.00001 0.00034 -0.00035 -0.00003 0.00041 -0.00038 0.00034 -0.00015 -0.00019 0.00106 0.00106 0.00074 0.00269 0.00269 0.00236 -0.00094 -0.00094 -0.00151 -0.00257 -0.00257 -0.00314 -0.00055 0.00010 0.00119 0.00184 0.00094 0.00026 -0.00106 0.00106 -0.00082 -0.00014 0.00171 -0.00132 -0.00058 -0.00072 -0.00062 -0.00128 -0.00142 -0.00132 -0.00048 -0.00062 -0.00052 0.00072 0.00110 0.00110 0.00134 0.00171 0.00172 0.00061 0.00098 0.00099 -0.00022 -0.00060 -0.00015 0.00012 -0.00026 0.00019 -0.00048 -0.00087 -0.00042 -0.00001 0.00017 0.00043 0.00012 0.00029 0.00056 -0.00058 -0.00041 -0.00015 -0.00012 0.00071 -0.00225 -0.00142 -0.00066 -0.00149 0.00239 0.00156 -0.00030 -0.00027 0.00020 0.00004 0.00107 -0.00054 0.00054 -0.00044 0.00051 0.00032 0.00043 -0.00003 -0.00012 0.00050 -0.00006 0.00002 0.00025 0.00007 -0.00007 -0.00021 0.00003 -0.00009 -0.00026 0.00013 0.00011 0.00006 0.00019 0.00003 -0.00016 0.00002 0.00005 -0.00030 -0.00019 0.00004 -0.00031 -0.00001 0.00081 -0.00014 -0.00026 -0.00021 0.00008 0.00020 0.00036 -0.00003 -0.00028 -0.00039 0.00044 -0.00008 0.00036 0.00026 -0.00049 -0.00008 0.00020 -0.00043 0.00054 0.00024 0.00003 -0.00022 -0.00016 -0.00040 0.00053 -0.00019 -0.00021 0.00041 -0.00003 0.00045 -0.00043 -0.00006 0.00052 -0.00047 0.00042 -0.00019 -0.00023 0.00084 0.00075 0.00042 0.00226 0.00217 0.00184 -0.00084 -0.00080 -0.00133 -0.00227 -0.00223 -0.00276 -0.00196 0.00171 -0.00044 0.00324 0.00324 -0.00063 -0.00054 0.00112 -0.00315 0.00072 0.00124 -0.00131 -0.00051 -0.00068 -0.00052 -0.00121 -0.00138 -0.00123 -0.00032 -0.00049 -0.00034 0.00059 0.00094 0.00097 0.00122 0.00157 0.00160 0.00043 0.00077 0.00081 -0.00006 -0.00037 0.00014 0.00030 0.00000 0.00051 -0.00029 -0.00059 -0.00008 0.00001 0.00010 0.00040 0.00008 0.00017 0.00047 -0.00055 -0.00047 -0.00017 0.00010 0.00059 -0.00157 -0.00107 -0.00090 -0.00139 0.00167 0.00118 3.44900 3.44867 2.79909 2.79953 2.58644 2.61748 2.51785 2.61732 2.51799 2.92460 2.92379 2.09767 2.08987 2.92111 2.09258 2.09089 2.92321 2.09102 2.09249 2.07823 2.09801 2.09830 2.07840 2.67236 2.67244 2.05605 2.01787 2.13181 2.13285 2.03538 2.03545 1.93133 1.90715 1.92689 1.90747 1.92523 1.86443 1.93768 1.91674 1.93158 1.90306 1.90038 1.87301 1.94003 1.93179 1.91652 1.89893 1.90212 1.87296 1.92724 1.88783 1.88848 1.95217 1.91307 1.89356 1.92664 1.88880 1.88746 1.91398 1.95341 1.89201 2.06553 2.06549 2.15216 2.04049 2.05662 2.18606 2.04060 2.05663 2.18595 1.97135 2.15578 2.15606 -0.97067 -3.11209 1.12309 2.13271 -0.00871 -2.05672 0.96701 -1.12769 3.10935 -2.13634 2.05214 0.00600 0.01285 -3.12941 3.11371 -0.02854 3.13557 -0.00533 3.13906 0.00115 -3.13511 0.00579 -3.14109 -0.00213 -0.95221 1.15372 -3.06468 1.14891 -3.02835 -0.96356 -3.08866 -0.98273 1.08206 0.95018 3.06253 -1.15595 -1.15075 0.96160 3.02631 3.08759 -1.08324 0.98147 0.93889 3.04222 -1.14001 -1.17510 0.92823 3.02918 3.06963 -1.11022 0.99073 -0.93353 1.14595 -3.03682 -3.06507 -0.98558 1.11484 1.18105 -3.02264 -0.92223 -3.13580 0.00448 0.00208 -3.14083 3.13739 -0.00289 -0.00155 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000074 0.005696 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876428e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 12 13 9 10 11 11 12 11 13 7 8 15 16 9 17 18 10 19 20 21 22 23 24 14 14 25 1.8253 1.8251 1.4811 1.4814 1.3681 1.3854 1.3321 1.3853 1.3322 1.5475 1.547 1.1101 1.106 1.5455 1.1074 1.1064 1.5468 1.1065 1.1073 1.0999 1.1102 1.1104 1.1 1.4141 1.4141 1.088 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 10 11 11 7 7 7 8 8 15 6 6 6 9 9 17 6 6 6 10 10 19 3 3 3 7 7 21 3 3 3 8 8 23 3 3 4 1 1 4 2 2 5 12 12 13 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 12 13 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 5 5 4 14 14 5 14 14 13 25 25 115.6046 122.1421 122.2126 116.6178 116.6196 110.674 109.2825 110.4007 109.3078 110.3082 106.7774 111.0287 109.8362 110.6836 109.0329 108.8725 107.2949 111.1573 110.6989 109.831 108.7754 108.9879 107.2918 110.4079 108.1927 108.2068 111.8396 109.6358 108.4624 110.3747 108.2188 108.1559 109.6724 111.9452 108.3737 118.3566 118.3563 123.2866 116.9133 117.8098 125.2768 116.921 117.8065 125.2725 112.9258 123.5278 123.5463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 12 12 11 11 13 13 11 11 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 4 4 2 2 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 7 21 22 7 21 22 8 23 24 8 23 24 4 5 4 5 3 5 1 14 3 4 2 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 13 25 13 25 12 25 12 -55.6635 -178.3527 64.3242 122.0655 -0.6236 -117.9468 55.4539 -64.5662 178.2289 -122.2734 117.7065 0.5016 0.8485 -179.4 178.4279 -1.8207 179.4689 -0.2694 179.8853 0.0019 -179.4477 0.2906 -180.0421 -0.0466 -54.5284 66.142 -175.5633 65.8973 -173.4323 -55.1376 -176.9485 -56.2781 62.0166 54.4074 175.4163 -66.2865 -66.0032 55.0057 173.3029 176.8815 -62.1097 56.1876 53.7979 174.3279 -65.3259 -67.3459 53.1841 173.5303 175.893 -63.5771 56.7691 -53.4883 65.6527 -174.0194 -175.6203 -56.4793 63.8486 67.7012 -173.1578 -52.8299 -179.6736 0.2225 0.2089 -179.895 179.8106 -0.0855 -0.1849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.0223999999999 AuxInfo=1/0/N:6,7,8,9,10,14,12,13,11,1,2,4,5,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:25ClClNN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3s4s5;s1s4;s2s5;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.391838 0.000000 5.009073 5.009118 0.000000 2.621667 4.483723 2.392943 0.000000 4.483717 2.621679 2.392978 2.453815 0.000000 7.106465 7.106113 2.930350 4.699688 4.699411 0.000000 5.889691 6.952912 2.500765 3.671590 4.437842 1.534485 0.000000 6.953240 5.889362 2.500783 4.438118 3.671325 1.534483 2.533226 0.000000 5.197216 6.361094 1.494696 2.820737 3.752155 2.535459 1.536487 2.946406 0.000000 6.361105 5.197155 1.494695 3.752178 2.820675 2.535475 2.946404 1.536493 2.495040 0.000000 3.917183 3.917196 1.385657 1.398245 1.398249 3.945278 3.336234 3.336265 2.487289 2.487279 0.000000 1.721339 3.966813 3.598997 1.348559 2.762497 5.914029 4.930137 5.505218 4.168672 4.825771 2.340133 0.000000 3.966821 1.721342 3.599015 2.762498 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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 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 -100.71826 -100.71826 -14.04359 -14.01503 -14.01502 -10.02073 -10.00842 -10.00841 -9.93628 -9.93627 -9.92885 -9.90286 -9.90285 -9.90131 -9.19936 -9.19933 -7.02473 -7.02473 -7.01162 -7.01161 -7.01024 -7.01024 -0.94074 -0.87748 -0.86337 -0.81162 -0.78203 -0.73821 -0.70739 -0.69746 -0.63925 -0.59141 -0.56946 -0.56275 -0.52372 -0.50059 -0.47969 -0.45390 -0.42522 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3.954174 4.680188 1.547461 0.000000 7.316451 6.287691 2.486494 4.676490 3.965751 1.546978 2.545212 0.000000 5.247797 6.440860 1.481110 2.814383 3.746340 2.549449 1.545524 2.960688 0.000000 6.441732 5.249934 1.481422 3.747157 2.816226 2.552040 2.962569 1.546769 2.506938 0.000000 3.992215 3.992056 1.368120 1.385395 1.385258 4.183456 3.573907 3.576741 2.494302 2.495424 0.000000 1.825289 4.054539 3.558492 1.332102 2.742696 6.218257 5.237722 5.786053 4.146338 4.807797 2.312468 0.000000 4.054751 1.825104 3.558485 2.742713 1.332191 6.224137 5.787622 5.247998 4.806712 4.148252 2.312449 2.357404 0.000000 2.782032 2.781859 4.138852 2.439247 2.439321 6.875124 6.136006 6.140459 5.083985 5.085595 2.770763 1.414088 1.414135 0.000000 8.039598 8.046943 3.329692 5.480172 5.484665 1.110055 2.182055 2.181958 2.835221 2.839252 4.689469 6.775277 6.778898 7.453957 0.000000 8.266112 8.282684 3.919399 5.832441 5.841871 1.105975 2.193395 2.191789 3.511440 3.512873 5.107298 7.053567 7.061320 7.705034 1.778808 0.000000 5.945147 7.106381 2.788350 3.817501 4.605338 2.187212 1.107378 2.838697 2.175132 3.385229 3.562948 4.976777 5.584519 5.850044 3.097529 2.508196 0.000000 6.721523 8.342798 3.431925 4.643480 5.680247 2.197352 1.106442 3.510858 2.172354 3.958154 4.482245 5.924930 6.742061 6.960297 2.498335 2.557162 1.782977 0.000000 8.337794 6.740275 3.431794 5.677744 4.655038 2.197149 3.511027 1.106480 3.954947 2.172210 4.485138 6.741947 5.936211 6.966207 2.497722 2.556188 3.859126 4.362098 0.000000 7.096827 5.971351 2.791340 4.601217 3.835695 2.186688 2.839719 1.107334 3.386564 2.175606 3.568463 5.583157 4.992959 5.857438 3.097227 2.505657 2.685382 3.859120 1.782938 0.000000 4.372066 6.517416 2.102518 2.288772 3.934685 3.516151 2.205237 3.944421 1.099861 3.426655 2.554922 3.564963 4.755349 4.718355 3.857864 4.366120 2.494045 2.556393 4.985783 4.185307 0.000000 5.885759 7.003675 2.110397 3.537779 4.340222 2.835270 2.185036 3.376071 1.110204 2.787126 3.183034 4.834887 5.430308 5.749497 2.669716 3.848170 3.092198 2.484356 4.184786 4.069289 1.793218 0.000000 7.010292 5.876590 2.110984 4.344575 3.531695 2.841827 3.382513 2.186764 2.789398 1.110421 3.182840 5.433366 4.830229 5.748846 2.678671 3.853595 4.072240 4.193905 2.482814 3.092919 3.765713 2.609406 0.000000 6.518657 4.374770 2.102403 3.935621 2.290994 3.518736 3.944916 2.207747 3.426335 1.099978 2.555959 4.756729 3.567340 4.720400 3.862953 4.367237 4.181496 4.987589 2.559449 2.494038 4.200761 3.764440 1.792489 0.000000 2.952616 2.952791 5.226832 3.424978 3.425194 7.947199 7.184787 7.189594 6.144182 6.145933 3.858749 2.209734 2.209965 1.087988 8.540669 8.754557 6.847006 7.986319 7.992955 6.854750 5.713068 6.800977 6.800316 5.715374 0.000000 0.6717030 0.3398792 0.2328932 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 32203 LenC2= 5840 LenP2D= 19262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.98D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1432.80370895133 -1432.82436301612 -0.020654064794 -1433.03418844596 -0.209825429839 -1433.01746162918 0.016726816775 -1433.07045382443 -0.052992195245 -1433.07232682052 -0.001872996091 -1433.07242971912 -0.000102898598 -1433.07245149875 -0.000021779632 -1433.07245357875 -0.000002079998 -1433.07261060383 -0.000157025080 -1433.07261086726 -0.000000263426 -1433.07261081965 0.000000047609 -1433.07261089243 -0.000000072785 -1433.07261089654 -0.000000004105 -1433.07261089678 -0.000000000243 -1433.07261089679 -0.000000000010 -1433.07261089682 -0.000000000032 -1433.07261090 17 1.428296720853e+03 -5.540124211289e+03 1.598499004866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17194984e+00 1.67998638e-03 2.48540563e-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 17 17 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019645257 0.036639720 0.009497420 -0.019407530 -0.037818192 0.003317566 -0.002304052 -0.001411573 0.017627341 0.006123068 -0.008346146 -0.002675479 0.006107694 0.008743534 -0.001268754 0.007620632 -0.000331457 0.005297686 0.001199734 0.004417899 0.004808835 0.001140185 -0.005272570 0.003840898 -0.006718407 0.010120060 -0.010571708 -0.006640080 -0.008183376 -0.012197775 -0.017319774 0.000298587 -0.004653917 0.029732002 -0.027482744 -0.010205825 0.029491872 0.028928861 -0.005488422 -0.007371573 -0.000164988 0.001305296 -0.000143212 0.000181662 -0.002314462 0.000275579 0.000000219 0.000144635 -0.001319910 -0.001105160 -0.001334210 0.000092305 0.000766407 -0.001671004 0.000107593 -0.000498446 -0.001754855 -0.001329156 0.001267270 -0.001119775 0.001471181 -0.010739088 -0.000207400 0.000159966 -0.001567292 0.003472282 0.000150275 0.000995268 0.003728578 0.001464094 0.010631270 0.001602006 -0.002937230 -0.000069726 0.000821045 0.037818192 0.010973404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1433.08404419584 -1433.08484150721 -0.000797311374 -1433.08483552205 0.000005985162 -1433.08484657907 -0.000011057016 -1433.08508471833 -0.000238139259 -1433.08508349062 0.000001227707 -1433.08508542432 -0.000001933697 -1433.08508548023 -0.000000055918 -1433.08508551650 -0.000000036265 -1433.08508551722 -0.000000000723 -1433.08508551742 -0.000000000195 -1433.08508551744 -0.000000000019 -1433.08508551743 0.000000000002 -1433.08508552 13 1.428067139820e+03 -5.505252285961e+03 1.581153397473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 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 -100.710966 -100.710946 -14.048495 -14.022120 -14.022113 -10.028751 -10.016087 -10.016073 -9.939245 -9.939043 -9.935552 -9.907627 -9.907487 -9.906445 -9.189970 -9.189932 -7.015751 -7.015729 -7.002361 -7.002337 -7.001313 -7.001291 -0.953709 -0.882720 -0.859797 -0.791709 -0.769077 -0.740876 -0.708248 -0.702950 -0.645794 -0.601298 -0.573853 -0.566240 -0.526355 -0.500443 -0.489120 -0.454586 -0.428640 -0.423282 -0.422785 -0.404072 -0.398023 -0.387854 -0.382452 -0.379826 -0.354146 -0.340969 -0.327793 -0.321819 -0.303222 -0.296592 -0.294934 -0.283062 -0.274335 -0.273970 -0.263001 -0.259658 -0.226031 -0.202438 -0.081579 -0.059195 -0.041422 -0.000730 0.059528 0.080408 0.084731 0.093084 0.093496 0.105172 0.108782 0.131330 0.137309 0.143568 0.153607 0.160568 0.160819 0.170293 0.178876 0.186517 0.192998 0.195686 0.211770 0.212981 0.223660 0.235695 0.256192 0.259345 0.272960 0.274605 0.281696 0.283662 0.303630 0.310395 0.319850 0.336229 0.338660 0.346469 0.360925 0.364244 0.377199 0.388713 0.398614 0.408627 0.412127 0.419227 0.431304 0.446259 0.453776 0.466715 0.474927 0.481008 0.523297 0.532392 0.554367 0.570410 0.614823 0.619969 0.632990 0.662794 0.672479 0.691817 0.699667 0.705697 0.715905 0.729189 0.759180 0.759708 0.787072 0.800159 0.821088 0.846016 0.872251 0.899921 0.923062 0.951510 0.956748 0.985127 1.021070 1.023616 1.069987 1.082037 1.100821 1.106439 1.125595 1.142104 1.173019 1.208000 1.222844 1.236875 1.261606 1.321937 1.395971 1.434554 1.463183 1.487969 5.862315 5.873899 5.887579 5.887824 5.901741 5.906690 8.759401 8.879649 22.308340 22.426857 22.459874 22.475581 22.566530 22.591821 22.650109 22.652366 22.655354 31.473588 31.524766 31.534583 217.652603 217.795678 137.016808 137.016811 22.046028 22.044224 22.045130 15.958072 15.956839 15.956962 15.957877 15.957893 15.954181 15.957942 15.957979 15.958365 21.398149 21.398084 20.478908 20.478915 20.497131 20.497132 20.498124 20.498127 1.832122 1.853839 2.151502 2.420083 2.830433 1.701796 2.054204 1.481061 1.687238 1.743341 1.736524 1.886555 1.438656 1.612281 1.291423 1.376748 1.183500 1.273291 1.123775 1.552809 1.491654 1.873218 1.465662 1.298881 1.265444 1.595033 1.375638 1.136612 1.475471 1.182220 1.346716 2.155564 2.141367 2.432402 2.212189 2.066733 2.028333 1.729564 1.939983 1.800068 2.921504 2.869385 2.123201 1.595307 1.099904 1.203947 1.109325 1.374620 1.165408 1.348591 1.228409 1.532405 1.569369 1.624786 1.537393 1.279332 1.356801 1.202983 1.391624 1.249236 1.439642 1.246103 1.485937 1.561554 1.491818 1.595896 1.404582 1.215632 1.427365 1.671925 2.054470 1.452959 1.379995 1.710571 1.366876 1.428708 1.608295 2.192456 2.350361 1.630068 2.735287 2.945050 2.055114 2.536966 2.129926 2.434162 2.616724 2.133723 2.271094 1.661098 2.354041 3.229889 3.625815 2.684925 2.046592 2.529074 2.102670 2.570976 2.783151 3.017862 2.972601 2.852850 2.454229 2.598480 2.625050 2.519573 2.450870 2.612335 2.663380 2.681913 2.862526 2.654107 2.912135 2.919106 2.957509 3.044970 3.032120 2.974775 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74385 1.22399 0.97496 1.00981 1.09444 0.91659 1.79871 1.78724 1.80123 0.22749 0.22847 0.22785 0.87317 0.72615 0.89918 0.87123 0.66421 0.95584 0.74385 1.22399 0.97496 1.00981 1.09444 0.91659 1.79874 1.78658 1.80187 0.22749 0.22853 0.22780 0.87362 0.71761 0.90733 0.87178 0.65162 0.96770 1.15915 0.83113 0.81942 0.69640 0.95741 0.96927 1.16007 0.06640 0.06576 0.37983 1.15961 0.83045 0.87689 0.71454 0.97932 1.07589 0.91541 -0.01718 0.19017 0.28293 1.15961 0.83045 0.87688 0.71458 0.97971 1.06802 0.92286 -0.01600 0.17666 0.29528 1.17430 0.81429 0.72309 0.62435 0.88548 0.85101 0.91904 0.15292 0.05171 0.20765 1.17429 0.81427 0.72469 0.61737 0.87362 0.89395 0.89282 0.08621 0.13782 0.16120 1.17429 0.81427 0.72470 0.61750 0.87366 0.89108 0.89538 0.08676 0.13394 0.16449 1.17430 0.81422 0.73190 0.64604 0.89432 0.82091 0.92563 0.10207 0.11596 0.17069 1.17430 0.81422 0.73184 0.64669 0.89213 0.82981 0.91812 0.10123 0.12539 0.16300 1.17438 0.81439 0.78125 0.24509 0.87400 0.85865 0.81402 -0.02827 0.20329 0.18267 1.17448 0.81411 0.76526 0.55022 0.88904 0.83569 0.79480 0.07102 0.05704 0.21768 1.17448 0.81411 0.76525 0.55020 0.88930 0.83173 0.79849 0.07114 0.04976 0.22466 1.17428 0.81422 0.74915 0.45306 0.94622 0.85898 0.84286 0.19220 -0.13319 0.24316 0.51268 0.29479 0.51460 0.26000 0.51196 0.27545 0.51278 0.27956 0.51277 0.27967 0.51201 0.27564 0.50867 0.21422 0.51261 0.27679 0.51254 0.27657 0.50863 0.21415 0.50465 0.21181 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 Cl Cl N N N C C C C C C C C C H H H H H H H H H H H -0.024423 -0.024302 -0.104830 -0.008035 -0.008057 -0.403845 -0.376242 -0.376068 -0.396046 -0.396720 0.080526 -0.169344 -0.169119 -0.140950 0.192529 0.225396 0.212586 0.207663 0.207562 0.212351 0.277109 0.210601 0.210898 0.277221 0.283539 0.00000 1.50509723e+00 1.42351706e-02 -1.24960749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8256 0.0362 -0.3176 3.8389 -88.1248 -104.5996 -95.8581 0.1490 -1.4854 -0.8095 8.0694 -8.4054 0.3361 0.1490 -1.4854 -0.8095 103.5190 1.7567 -13.5820 55.1258 0.2502 -3.6967 36.0991 0.1611 -6.0159 1.6810 -3753.6342 -1752.4902 -222.1620 -9.7654 67.4136 -10.5139 -66.9807 81.0078 -68.2827 -950.5529 -679.3488 -331.8302 -23.9858 24.1732 -4.1892 0 -1433.0850855 3.066E-9 1.666E-4 5.9993843,-6.2492446,0.2498602,0.1108089,-1.1043778,-0.6018628 C01 [X(C9H11Cl2N3)] 1.5050972 0.0142352 -0.1249607 @ -0.000017638 0.000064375 -0.000013083 0.000007667 -0.000099158 0.000031844 0.000447104 -0.000012918 0.000013450 0.000424698 -0.000229403 0.000007744 0.000402854 0.000173394 0.000093980 0.000312891 0.000049106 0.000040760 0.000048215 0.000185935 0.000134055 -0.000046421 -0.000243567 0.000053672 -0.000151079 0.000176898 -0.000112075 -0.000152212 -0.000086527 -0.000152650 -0.000857708 0.000035630 -0.000248760 -0.000301749 0.000068690 0.000022555 -0.000299652 -0.000084576 -0.000012287 0.000137648 -0.000012030 0.000035945 -0.000087725 -0.000000429 -0.000035735 -0.000065154 0.000018852 0.000017314 -0.000006416 -0.000025460 -0.000033414 0.000028883 -0.000006504 -0.000034152 0.000070130 0.000025238 0.000017759 -0.000002859 0.000073895 -0.000008963 -0.000007106 -0.000118244 0.000006502 0.000048586 -0.000063435 0.000013281 0.000027429 0.000038342 0.000072617 0.000057151 0.000088559 0.000088421 -0.000017537 -0.000016662 0.000001222 221.0223999999999 AuxInfo=1/0/N:6,7,8,9,10,14,12,13,11,1,2,4,5,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:25ClClNN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3s4s5;s1s4;s2s5;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000231258 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.0223999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,14,12,13,11,1,2,4,5,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:25ClClNN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3s4s5;s1s4;s2s5;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19002.inp" -scrdir="/scratch/" chk=000231258-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 000231258 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 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 (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| 0.000819 0.000183 0.050924 0.014327 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.098596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.9466424749 178 404 178 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0223999999999 AuxInfo=1/0/N:6,7,8,9,10,14,12,13,11,1,2,4,5,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:25ClClNN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3s4s5;s1s4;s2s5;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.560698 0.000000 5.064385 5.064271 0.000000 2.703211 4.567791 2.364641 0.000000 4.567952 2.703224 2.364518 2.438196 0.000000 7.494534 7.506642 2.914597 4.962077 4.969477 0.000000 6.270720 7.323366 2.485710 3.954174 4.680187 1.547461 0.000000 7.316451 6.287691 2.486494 4.676489 3.965750 1.546978 2.545211 0.000000 5.247797 6.440860 1.481110 2.814383 3.746339 2.549449 1.545524 2.960688 0.000000 6.441733 5.249934 1.481422 3.747158 2.816226 2.552040 2.962569 1.546768 2.506938 0.000000 3.992216 3.992056 1.368119 1.385396 1.385257 4.183456 3.573907 3.576741 2.494302 2.495424 0.000000 1.825289 4.054539 3.558492 1.332103 2.742696 6.218257 5.237722 5.786052 4.146338 4.807798 2.312469 0.000000 4.054751 1.825104 3.558485 2.742713 1.332192 6.224138 5.787622 5.247998 4.806712 4.148253 2.312449 2.357403 0.000000 2.782032 2.781859 4.138851 2.439248 2.439320 6.875124 6.136006 6.140458 5.083985 5.085595 2.770763 1.414088 1.414134 0.000000 8.039598 8.046943 3.329692 5.480171 5.484664 1.110055 2.182055 2.181958 2.835221 2.839251 4.689468 6.775276 6.778898 7.453956 0.000000 8.266112 8.282684 3.919399 5.832441 5.841870 1.105975 2.193395 2.191789 3.511440 3.512872 5.107298 7.053567 7.061320 7.705034 1.778808 0.000000 5.945147 7.106382 2.788350 3.817501 4.605338 2.187212 1.107378 2.838697 2.175132 3.385229 3.562949 4.976777 5.584519 5.850044 3.097529 2.508195 0.000000 6.721524 8.342798 3.431925 4.643480 5.680247 2.197351 1.106441 3.510858 2.172354 3.958154 4.482245 5.924930 6.742061 6.960297 2.498335 2.557161 1.782977 0.000000 8.337794 6.740275 3.431794 5.677744 4.655038 2.197149 3.511027 1.106481 3.954947 2.172210 4.485137 6.741947 5.936212 6.966207 2.497722 2.556188 3.859126 4.362098 0.000000 7.096828 5.971352 2.791340 4.601217 3.835695 2.186688 2.839719 1.107334 3.386564 2.175605 3.568463 5.583157 4.992959 5.857437 3.097227 2.505657 2.685382 3.859119 1.782938 0.000000 4.372067 6.517417 2.102518 2.288773 3.934685 3.516151 2.205238 3.944421 1.099862 3.426656 2.554923 3.564963 4.755349 4.718355 3.857864 4.366120 2.494046 2.556393 4.985783 4.185307 0.000000 5.885759 7.003675 2.110397 3.537779 4.340222 2.835271 2.185037 3.376071 1.110204 2.787127 3.183034 4.834887 5.430308 5.749497 2.669717 3.848171 3.092199 2.484357 4.184787 4.069290 1.793218 0.000000 7.010292 5.876590 2.110984 4.344575 3.531694 2.841827 3.382513 2.186764 2.789398 1.110422 3.182840 5.433366 4.830229 5.748845 2.678671 3.853595 4.072240 4.193906 2.482815 3.092919 3.765713 2.609407 0.000000 6.518658 4.374771 2.102403 3.935622 2.290995 3.518736 3.944917 2.207747 3.426335 1.099978 2.555959 4.756730 3.567341 4.720401 3.862952 4.367236 4.181497 4.987589 2.559448 2.494038 4.200761 3.764440 1.792488 0.000000 2.952617 2.952791 5.226831 3.424978 3.425193 7.947199 7.184787 7.189593 6.144181 6.145933 3.858749 2.209734 2.209964 1.087987 8.540669 8.754556 6.847007 7.986319 7.992955 6.854750 5.713068 6.800976 6.800315 5.715375 0.000000 C9H11Cl2N3 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 0 221.0223999999999 AuxInfo=1/0/N:6,7,8,9,10,14,12,13,11,1,2,4,5,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,12.2,13.2/rA:25ClClNN2N2CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3s4s5;s1s4;s2s5;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6717029 0.3398792 0.2328932 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= 6555 NPrTT= 32203 LenC2= 5840 LenP2D= 19262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.98D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1432.83149902749 -1432.83828281216 -0.006783784667 -1433.04241699916 -0.204134186999 -1433.02107760273 0.021339396434 -1433.08231290548 -0.061235302755 -1433.08451540471 -0.002202499230 -1433.08469705256 -0.000181647847 -1433.08475910935 -0.000062056795 -1433.08476003463 -0.000000925272 -1433.08512539231 -0.000365357687 -1433.08512638225 -0.000000989937 -1433.08512620119 0.000000181064 -1433.08512644805 -0.000000246863 -1433.08512645562 -0.000000007565 -1433.08512645751 -0.000000001893 -1433.08512645755 -0.000000000045 -1433.08512645759 -0.000000000034 -1433.08512645757 0.000000000019 -1433.08512646 18 1.428066889115e+03 -5.505251995861e+03 1.581153337813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 3.80D+02 1.50D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 1.13D+02 2.42D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 5.13D-01 1.41D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 8.89D-04 4.63D-03. 50 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 3.03D-07 9.53D-05. 10 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 4.81D-11 8.22D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 5.06D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.358 0.021 157.430 -8.957 -0.044 75.772 341.085 0.110 297.605 -31.903 -0.198 123.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1177S Wed Jan 3 15:28:40 2018 -100.71097 -100.71095 -14.04850 -14.02212 -14.02211 -10.02874 -10.01609 -10.01607 -9.93925 -9.93905 -9.93555 -9.90763 -9.90749 -9.90644 -9.18997 -9.18993 -7.01576 -7.01573 -7.00236 -7.00234 -7.00132 -7.00129 -0.95371 -0.88272 -0.85980 -0.79171 -0.76908 -0.74088 -0.70825 -0.70295 -0.64579 -0.60130 -0.57385 -0.56624 -0.52635 -0.50044 -0.48913 -0.45459 -0.42864 -0.42328 -0.42279 -0.40407 -0.39802 -0.38785 -0.38245 -0.37982 -0.35415 -0.34097 -0.32779 -0.32182 -0.30322 -0.29659 -0.29493 -0.28306 -0.27433 -0.27397 -0.26300 -0.25966 -0.22603 -0.20243 -0.08158 -0.05919 -0.04142 -0.00073 0.05953 0.08041 0.08473 0.09308 0.09350 0.10517 0.10878 0.13133 0.13731 0.14357 0.15361 0.16057 0.16082 0.17029 0.17889 0.18652 0.19299 0.19569 0.21176 0.21299 0.22366 0.23568 0.25623 0.25936 0.27297 0.27461 0.28169 0.28367 0.30363 0.31041 0.31984 0.33621 0.33865 0.34648 0.36093 0.36425 0.37720 0.38870 0.39861 0.40863 0.41213 0.41923 0.43129 0.44627 0.45377 0.46674 0.47491 0.48100 0.52330 0.53239 0.55437 0.57040 0.61483 0.61995 0.63298 0.66282 0.67249 0.69182 0.69965 0.70569 0.71591 0.72918 0.75917 0.75970 0.78707 0.80016 0.82108 0.84597 0.87224 0.89989 0.92307 0.95151 0.95674 0.98513 1.02105 1.02362 1.06999 1.08204 1.10082 1.10643 1.12559 1.14211 1.17302 1.20800 1.22282 1.23686 1.26161 1.32195 1.39595 1.43454 1.46316 1.48798 5.86232 5.87390 5.88757 5.88781 5.90173 5.90668 8.75939 8.87964 22.30834 22.42686 22.45987 22.47558 22.56653 22.59182 22.65011 22.65237 22.65536 31.47359 31.52476 31.53458 217.65260 217.79567 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 Cl Cl N N N C C C C C C C C C H H H H H H H H H H H -0.024421 -0.024288 -0.105061 -0.008029 -0.008102 -0.403655 -0.376220 -0.376328 -0.396222 -0.396473 0.080658 -0.169351 -0.169176 -0.140916 0.192493 0.225356 0.212588 0.207661 0.207593 0.212433 0.277140 0.210707 0.210882 0.277197 0.283535 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 Cl N N N C C C C C C C C C -0.024421 -0.024288 -0.105061 -0.008029 -0.008102 0.014194 0.044028 0.043697 0.091625 0.091607 0.080658 -0.169351 -0.169176 0.142619 0.00000 -1.50914600e+00 -2.78543356e-03 5.72921978e-02 1.97358160e+02 2.13589827e-02 1.57430496e+02 -8.95739045e+00 -4.44589760e-02 7.57717974e+01 -7.7673 -0.0023 -0.0018 0.0030 7.3469 14.5397 44.9047 62.3656 111.4885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7925 61.7055 111.4632 126.4187 149.1650 174.1436 202.9985 215.4318 258.3556 318.6347 329.6312 386.5779 392.1091 403.6361 440.2645 493.1052 550.2031 571.5700 588.5663 630.7787 754.7733 757.4782 765.2396 796.3747 804.7927 833.1602 847.5670 903.9312 911.4794 948.6692 972.2579 1024.2620 1057.3482 1063.9850 1094.6667 1125.7889 1149.2079 1155.9470 1211.6304 1222.2355 1254.2408 1261.0861 1276.4114 1283.8952 1327.5141 1339.4668 1346.0977 1347.1470 1362.9842 1367.2550 1449.7849 1457.7732 1463.1895 1465.7290 1472.1499 1476.9995 1542.5147 1577.9667 2962.7052 2966.1368 2969.6209 2989.7515 2990.2202 3039.3912 3050.4640 3058.3101 3102.0921 3103.6524 3227.7358 4.0729 3.8140 4.7930 8.2495 5.5753 11.5928 5.3273 3.5669 2.3877 5.1140 3.6768 6.6398 2.0165 8.1313 2.9586 2.3627 5.6669 12.3364 2.5070 4.6366 6.2535 6.5959 12.1789 1.4440 1.4949 2.9880 1.4526 2.4915 6.4161 1.3115 3.2116 2.5468 2.1240 1.8286 1.4094 2.3093 2.4263 1.2549 7.1054 2.3471 1.2691 3.5806 1.2922 1.4500 1.2693 1.3778 1.4660 1.4402 1.3888 4.5023 6.1948 1.1138 1.0906 1.0939 1.0758 1.1073 6.8245 8.7877 1.0698 1.0698 1.0646 1.0621 1.0603 1.0961 1.1024 1.1032 1.0928 1.0941 1.0961 0.0048 0.0086 0.0351 0.0777 0.0731 0.2071 0.1293 0.0975 0.0939 0.3059 0.2354 0.5846 0.1827 0.7805 0.3379 0.3385 1.0107 2.3745 0.5117 1.0869 2.0990 2.2298 4.2020 0.5396 0.5705 1.2220 0.6148 1.1994 3.1406 0.6954 1.7887 1.5742 1.3990 1.2197 0.9950 1.7244 1.8880 0.9879 6.1458 2.0658 1.1763 3.3551 1.2404 1.4082 1.3180 1.4564 1.5651 1.5399 1.5201 4.9588 7.6716 1.3946 1.3757 1.3847 1.3737 1.4233 9.5671 12.8921 5.5326 5.5454 5.5314 5.5936 5.5857 5.9661 6.0441 6.0793 6.1957 6.2094 6.7281 0.2823 0.0108 0.2932 0.8264 5.9715 1.4609 0.5629 1.2716 1.8545 8.2401 3.2486 5.1078 2.7160 9.8714 0.7800 2.5137 2.7840 0.0110 1.9978 7.8814 7.5942 3.5646 119.9043 37.8008 1.3160 1.2648 21.9587 2.2320 0.6238 6.2293 135.8293 4.4664 60.4699 50.8656 7.9954 0.8634 13.2048 0.2525 132.0442 5.2607 9.9590 0.0150 10.7893 127.6479 0.5568 0.6323 5.2378 0.6117 5.5145 24.0304 431.7377 0.1250 24.7148 37.0741 7.2604 13.9679 2.1195 1344.5656 14.3228 62.1306 63.6071 21.3527 35.9360 58.6011 28.8941 89.2223 3.7369 3.4818 6.3780 17 17 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.00 -0.07 -0.04 0.00 -0.06 0.00 0.00 0.20 -0.02 0.00 0.09 -0.02 0.00 0.09 0.14 0.01 -0.21 0.15 0.01 -0.06 0.15 0.00 -0.07 -0.02 -0.01 0.12 -0.02 0.00 0.11 -0.02 0.00 0.13 -0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 -0.05 -0.03 0.00 -0.31 0.28 0.01 -0.34 0.31 0.03 0.02 0.12 0.01 -0.14 0.12 0.01 -0.17 0.31 -0.01 0.00 -0.01 0.00 0.25 -0.18 -0.05 0.05 -0.18 0.03 0.04 -0.01 -0.01 0.22 -0.05 0.00 -0.13 -0.06 0.00 -0.09 0.06 0.00 0.10 0.00 -0.06 -0.01 -0.02 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.09 0.01 0.00 0.10 0.19 -0.01 0.11 -0.18 0.01 -0.06 0.17 -0.01 -0.06 -0.17 0.00 -0.04 -0.01 -0.02 -0.01 -0.02 0.02 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