Gaussian 09 GINC-KIMIK2106 CBGUSER 000003128 EM64L-G09RevD.01 12-Apr-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 169.56669999999997 0 1 AuxInfo=1/0/N:6,9,7,8,10,11,4,3,5,12,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s2;s7;s8;s1s10s11;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15046.inp" -scrdir="/scratch/" chk=000003128.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003128 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 3 9 19 4 6 13 5 14 15 7 8 16 17 18 10 20 11 21 22 23 24 12 25 12 26 1.7209 1.4658 1.4533 1.02 1.5397 1.5288 1.0984 1.5099 1.0992 1.099 1.3857 1.3856 1.0945 1.096 1.0939 1.3949 1.0862 1.3949 1.0862 1.0959 1.0939 1.0952 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 4 4 6 3 3 3 5 5 14 4 4 7 3 3 3 16 16 17 5 5 10 5 5 11 2 2 2 22 22 23 7 7 12 8 8 12 1 1 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 9 19 19 4 6 13 6 13 13 5 14 15 14 15 15 7 8 8 16 17 18 17 18 18 10 20 20 11 21 21 22 23 24 23 24 24 12 25 25 12 26 26 10 11 11 110.6051 108.8241 109.0915 109.529 108.3449 109.562 112.5229 108.2228 108.6263 113.6125 110.164 109.8052 109.0298 108.7256 105.1485 119.3441 119.3315 121.3244 112.9293 111.6862 111.4217 108.3308 104.2612 107.8217 119.345 121.3224 119.3314 119.3344 121.1863 119.4791 108.5883 112.446 112.7354 105.666 106.9221 110.0719 119.9924 119.1932 120.8144 120.002 119.1928 120.8052 120.0048 119.9933 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 19 19 19 3 3 3 19 19 19 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 20 20 5 5 21 21 7 7 25 25 8 8 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 6 13 4 6 13 22 23 24 22 23 24 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 7 8 7 8 7 8 10 20 10 20 11 21 11 21 12 25 12 25 12 26 12 26 1 11 1 11 1 10 1 10 177.3556 -59.5647 58.7903 57.531 -179.3893 -61.0343 -165.7368 77.7005 -47.4497 -46.0729 -162.6356 72.2141 -178.3198 59.0228 -56.3261 61.1093 -61.5482 -176.8971 -58.927 178.4156 63.0667 63.4075 -58.9851 -179.6375 -175.3429 62.2645 -58.3879 -55.5403 -177.9329 61.4147 -89.9627 90.0001 33.3173 -146.7199 147.4465 -32.5907 179.9821 -0.4275 0.02 179.6104 -179.9679 -0.128 -0.0058 179.834 -0.017 179.9203 -179.6156 0.3217 -0.0115 179.9437 -179.8541 0.1011 -179.9225 0.0 0.1412 -179.9363 179.9369 0.0144 -0.0175 -179.9401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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= 5460 NPrTT= 26858 LenC2= 5009 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.59D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00339 0.00403 0.00706 0.00987 0.01606 0.02152 0.02157 0.02157 0.02159 0.02183 0.02212 0.02215 0.02236 0.02270 0.04066 0.04358 0.05148 0.05473 0.05565 0.05660 0.06140 0.07025 0.07604 0.09237 0.12077 0.13063 0.15311 0.15972 0.15999 0.16000 0.16000 0.16002 0.16021 0.16038 0.16063 0.16198 0.17606 0.18370 0.19095 0.21989 0.23006 0.23349 0.24999 0.25034 0.25582 0.27188 0.29671 0.30499 0.32462 0.33784 0.33817 0.33908 0.34116 0.34166 0.34241 0.34386 0.34438 0.34866 0.35165 0.35229 0.35256 0.35439 0.38072 0.39061 0.42394 0.43010 0.44369 0.46403 0.46738 0.47790 0.51315 RFO step: Lambda=-8.32205959D-08. 1 2 3 0.00158921 0.00000111 0.00000000 0.00000070 0.00000011 0.00000011 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 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 3.45385 2.80417 2.78905 1.94508 2.94634 2.91382 2.12132 2.87117 2.08953 2.09838 2.68000 2.68320 2.08670 2.08900 2.08612 2.67237 2.07139 2.66939 2.07266 2.08729 2.08657 2.11311 2.65903 2.06726 2.66107 2.06729 2.02932 1.93244 1.94264 1.87637 1.93325 1.94392 1.94885 1.87910 1.88233 1.98488 1.87971 1.88263 1.93664 1.90881 1.86673 2.11635 2.10522 2.06150 1.94567 1.91643 1.92955 1.88915 1.87886 1.90302 2.11970 2.08558 2.07791 2.11984 2.08772 2.07559 1.90561 1.92750 1.99169 1.87013 1.88653 1.87815 2.07013 2.11001 2.10305 2.07013 2.11117 2.10187 2.07967 2.07843 2.12507 3.01962 -1.12998 0.96498 0.78017 2.91376 -1.27446 -3.01301 1.21818 -0.90011 -0.77855 -2.83054 1.33436 -3.02012 1.10939 -0.89982 1.13918 -1.01450 -3.02371 -0.92387 -3.07755 1.19642 1.11419 -0.97928 -3.07974 -3.07830 1.11142 -0.98905 -1.01719 -3.11066 1.07207 -1.80556 1.31915 0.31676 -2.84171 2.37197 -0.78650 3.12215 -0.02096 -0.00297 3.13710 -3.12247 0.02780 0.00276 -3.13015 0.00024 3.13979 -3.13984 -0.00029 0.00017 -3.13679 3.13314 -0.00382 3.14025 0.00285 0.00069 -3.13670 -3.14045 -0.00306 -0.00347 3.13393 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00006 0.00002 -0.00006 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00009 0.00002 0.00002 0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 0.00006 0.00003 0.00008 -0.00005 0.00008 0.00005 -0.00005 -0.00005 -0.00001 0.00012 -0.00006 0.00010 0.00007 0.00010 -0.00007 -0.00014 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00002 -0.00007 0.00000 0.00005 -0.00003 0.00003 0.00002 -0.00005 0.00001 0.00005 -0.00006 0.00002 -0.00001 0.00005 0.00001 -0.00002 -0.00004 0.00008 -0.00005 -0.00003 0.00010 -0.00004 -0.00006 0.00008 0.00007 -0.00015 0.00052 0.00051 0.00037 0.00037 0.00036 0.00023 -0.00016 -0.00017 -0.00014 -0.00007 -0.00008 -0.00006 -0.00005 -0.00008 -0.00009 -0.00002 -0.00005 -0.00006 -0.00002 -0.00005 -0.00005 -0.00008 -0.00011 -0.00005 -0.00006 -0.00009 -0.00003 0.00005 0.00002 0.00008 -0.00111 -0.00094 -0.00100 -0.00083 -0.00121 -0.00104 0.00019 0.00025 0.00002 0.00008 -0.00017 -0.00016 0.00000 0.00001 0.00000 -0.00003 -0.00007 -0.00009 -0.00004 0.00000 -0.00004 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00008 0.00005 0.00005 0.00001 -0.00009 0.00000 -0.00004 -0.00001 -0.00014 0.00011 0.00002 -0.00024 -0.00004 -0.00001 0.00004 0.00004 -0.00005 0.00003 -0.00004 -0.00010 0.00005 -0.00011 0.00005 -0.00010 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00012 -0.00012 -0.00002 -0.00028 0.00015 0.00010 0.00001 0.00000 0.00003 -0.00011 -0.00012 -0.00004 0.00012 0.00004 0.00013 0.00011 0.00006 -0.00017 -0.00004 0.00003 -0.00012 -0.00004 0.00021 -0.00004 0.00012 -0.00008 -0.00004 0.00011 -0.00006 -0.00004 -0.00019 -0.00008 0.00001 0.00024 0.00014 -0.00009 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00051 0.00043 0.00063 0.00075 0.00067 0.00087 0.00010 -0.00002 0.00015 -0.00019 -0.00032 -0.00014 0.00050 0.00052 0.00045 0.00050 0.00052 0.00045 0.00047 0.00048 0.00041 0.00108 0.00114 0.00124 0.00083 0.00088 0.00099 0.00085 0.00090 0.00101 -0.00152 -0.00159 -0.00168 -0.00174 -0.00142 -0.00149 0.00003 -0.00006 0.00009 -0.00001 -0.00004 -0.00006 -0.00010 -0.00012 -0.00005 -0.00004 0.00005 0.00005 0.00006 -0.00011 0.00008 -0.00009 0.00007 0.00001 0.00006 0.00001 -0.00007 -0.00002 0.00010 0.00015 -0.00038 0.00002 -0.00004 0.00000 -0.00018 0.00008 0.00005 -0.00015 -0.00002 0.00002 0.00005 0.00007 -0.00004 0.00005 -0.00003 -0.00008 0.00006 -0.00012 0.00005 -0.00008 0.00002 0.00005 0.00003 0.00001 0.00008 0.00002 -0.00004 -0.00017 0.00007 -0.00023 0.00010 0.00005 0.00000 0.00012 -0.00003 -0.00001 -0.00005 0.00006 0.00005 -0.00010 0.00006 0.00012 0.00012 -0.00024 -0.00002 0.00005 -0.00019 -0.00004 0.00027 -0.00007 0.00015 -0.00006 -0.00009 0.00012 -0.00002 -0.00010 -0.00017 -0.00009 0.00006 0.00024 0.00012 -0.00013 0.00006 -0.00004 -0.00002 0.00009 -0.00001 -0.00008 0.00010 0.00008 -0.00018 0.00103 0.00094 0.00100 0.00113 0.00103 0.00110 -0.00005 -0.00019 0.00001 -0.00027 -0.00040 -0.00021 0.00045 0.00043 0.00036 0.00048 0.00047 0.00039 0.00045 0.00043 0.00036 0.00100 0.00103 0.00120 0.00077 0.00080 0.00097 0.00089 0.00092 0.00109 -0.00264 -0.00252 -0.00268 -0.00257 -0.00263 -0.00252 0.00022 0.00019 0.00011 0.00008 -0.00020 -0.00022 -0.00009 -0.00011 -0.00005 -0.00007 -0.00002 -0.00004 0.00002 -0.00011 0.00004 -0.00009 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00003 0.00014 0.00017 3.45347 2.80419 2.78901 1.94508 2.94616 2.91390 2.12138 2.87102 2.08951 2.09840 2.68005 2.68328 2.08666 2.08905 2.08609 2.67229 2.07145 2.66926 2.07271 2.08720 2.08659 2.11316 2.65907 2.06727 2.66115 2.06731 2.02928 1.93227 1.94270 1.87613 1.93335 1.94397 1.94885 1.87922 1.88230 1.98487 1.87965 1.88269 1.93669 1.90871 1.86679 2.11647 2.10534 2.06126 1.94565 1.91649 1.92936 1.88911 1.87912 1.90296 2.11984 2.08552 2.07782 2.11996 2.08770 2.07549 1.90543 1.92741 1.99175 1.87037 1.88664 1.87802 2.07019 2.10997 2.10303 2.07022 2.11116 2.10179 2.07977 2.07851 2.12489 3.02065 -1.12904 0.96598 0.78130 2.91480 -1.27337 -3.01307 1.21799 -0.90010 -0.77882 -2.83095 1.33415 -3.01967 1.10982 -0.89946 1.13966 -1.01404 -3.02332 -0.92342 -3.07712 1.19678 1.11519 -0.97825 -3.07854 -3.07753 1.11221 -0.98808 -1.01629 -3.10973 1.07316 -1.80820 1.31663 0.31409 -2.84427 2.36934 -0.78902 3.12237 -0.02077 -0.00286 3.13718 -3.12268 0.02758 0.00267 -3.13026 0.00019 3.13971 -3.13986 -0.00033 0.00019 -3.13690 3.13318 -0.00391 3.14025 0.00284 0.00071 -3.13670 -3.14044 -0.00302 -0.00332 3.13409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.005289 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.736520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 3 9 19 4 6 13 5 14 15 7 8 16 17 18 10 20 11 21 22 23 24 12 25 12 26 1.8277 1.4839 1.4759 1.0293 1.5591 1.5419 1.1226 1.5194 1.1057 1.1104 1.4182 1.4199 1.1042 1.1055 1.1039 1.4142 1.0961 1.4126 1.0968 1.1045 1.1042 1.1182 1.4071 1.0939 1.4082 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 9 2 2 2 4 4 6 3 3 3 5 5 14 4 4 7 3 3 3 16 16 17 5 5 10 5 5 11 2 2 2 22 22 23 7 7 12 8 8 12 1 1 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 9 19 19 4 6 13 6 13 13 5 14 15 14 15 15 7 8 8 16 17 18 17 18 18 10 20 20 11 21 21 22 23 24 23 24 24 12 25 25 12 26 26 10 11 11 116.2712 110.7208 111.3048 107.5079 110.7669 111.3783 111.6607 107.6646 107.8498 113.7255 107.6992 107.8667 110.9614 109.3669 106.9557 121.2579 120.6203 118.115 111.4785 109.8036 110.5551 108.2405 107.6505 109.0351 121.4496 119.4947 119.0556 121.4578 119.6177 118.9226 109.1832 110.4377 114.1155 107.1505 108.09 107.6101 118.6095 120.8944 120.496 118.6098 120.9612 120.4284 119.1563 119.0855 121.7578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 9 19 19 19 3 3 3 19 19 19 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 20 20 5 5 21 21 7 7 25 25 8 8 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 6 13 4 6 13 22 23 24 22 23 24 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 7 8 7 8 7 8 10 20 10 20 11 21 11 21 12 25 12 25 12 26 12 26 1 11 1 11 1 10 1 173.0113 -64.7429 55.2893 44.7006 166.9464 -73.0214 -172.6329 69.7965 -51.5724 -44.6076 -162.1782 76.4529 -173.0399 63.5631 -51.5561 65.2702 -58.1268 -173.246 -52.9338 -176.3307 68.55 63.8386 -56.1084 -176.4561 -176.3736 63.6794 -56.6683 -58.2805 -178.2275 61.4248 -103.4511 75.5819 18.1491 -162.8178 135.9041 -45.0629 178.8862 -1.2008 -0.1703 179.7426 -178.9045 1.593 0.1583 -179.3442 0.0139 179.8965 -179.8994 -0.0168 0.0097 -179.7247 179.5156 -0.2188 179.9228 0.1635 0.0397 -179.7196 -179.9345 -0.1751 -0.1987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:6,9,7,8,10,11,4,3,5,12,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s2;s7;s8;s1s10s11;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.184787 0.000000 6.766707 1.465790 0.000000 6.002059 2.455202 1.539681 0.000000 4.492172 3.818848 2.552004 1.509888 0.000000 6.725733 2.428280 1.528848 2.551736 3.077972 0.000000 4.000000 4.633842 3.364328 2.500080 1.385663 3.280416 0.000000 4.000014 4.612683 3.364482 2.499908 1.385649 4.091210 2.415880 0.000000 9.073491 1.453318 2.400012 3.756305 4.949047 2.828477 5.688178 5.643972 0.000000 2.703306 5.943239 4.592473 3.781935 2.400074 4.409402 1.394920 2.789829 6.920438 0.000000 2.703221 5.926621 4.592409 3.781722 2.399919 5.041609 2.789591 1.394904 6.883972 2.415973 0.000000 1.720941 6.492109 5.096659 4.281119 2.771231 5.174040 2.415883 2.416059 7.443686 1.394809 1.394891 0.000000 6.616385 2.105518 1.098408 2.152866 2.775327 2.148626 3.766044 3.141245 2.638520 4.791883 4.317914 5.019175 0.000000 6.445169 2.703149 2.178448 1.099200 2.137826 2.818103 2.632490 3.335483 4.070685 3.997865 4.492005 4.754625 3.069590 0.000000 6.439799 2.676447 2.173727 1.099006 2.133778 3.495454 3.334991 2.623557 4.023239 4.489941 3.989972 4.749499 2.503563 1.745686 0.000000 7.449986 2.745215 2.199819 3.517676 4.055414 1.094516 4.278725 4.912531 2.543827 5.292795 5.816927 5.981450 2.496046 3.843317 4.349888 0.000000 7.153843 2.692505 2.185614 2.842609 3.484533 1.095987 3.420066 4.704008 3.203784 4.625384 5.641239 5.608664 3.075548 2.667347 3.824035 1.775865 0.000000 5.794151 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169.56669999999997 AuxInfo=1/0/N:6,9,7,8,10,11,4,3,5,12,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s2;s7;s8;s1s10s11;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.354307 0.000000 6.933970 1.483905 0.000000 6.174867 2.454573 1.559138 0.000000 4.655680 3.833179 2.577909 1.519356 0.000000 6.941491 2.490394 1.541926 2.565771 3.134645 0.000000 4.111061 4.810637 3.552660 2.560445 1.418196 3.562520 0.000000 4.109672 4.555778 3.301239 2.553854 1.419890 4.029000 2.434182 0.000000 9.368399 1.475903 2.513769 3.829007 5.067188 3.066779 6.033697 5.626268 0.000000 2.797549 6.115434 4.766839 3.865890 2.470609 4.672142 1.414157 2.825520 7.266062 0.000000 2.797443 5.913716 4.579497 3.860359 2.470811 5.039703 2.825764 1.412578 6.926716 2.459408 0.000000 1.827696 6.556838 5.161617 4.347189 2.827985 5.286814 2.425986 2.425559 7.630109 1.407100 1.408178 0.000000 6.685862 2.162528 1.122555 2.180190 2.755161 2.167668 3.903152 2.969903 2.784364 4.903780 4.190235 4.996113 0.000000 6.658643 2.696032 2.168365 1.105731 2.175565 2.764509 2.680235 3.453943 4.119399 4.086205 4.634889 4.860110 3.082531 0.000000 6.631612 2.600892 2.173998 1.110417 2.158800 3.503481 3.357679 2.756538 3.977752 4.554783 4.125799 4.834982 2.540452 1.780958 0.000000 7.664591 2.799375 2.200847 3.533653 4.112935 1.104235 4.583546 4.815543 2.803069 5.586277 5.779331 6.094853 2.507727 3.795588 4.351936 0.000000 7.445269 2.713625 2.180491 2.838094 3.563002 1.105454 3.730237 4.703217 3.386862 4.935331 5.712981 5.786076 3.091141 2.583485 3.795303 1.790398 0.000000 5.993064 3.447717 2.188946 2.792351 2.779247 1.103927 2.940841 3.589800 4.084909 3.833323 4.355640 4.435464 2.514540 3.083663 3.825848 1.782473 1.799084 0.000000 8.539262 1.029292 2.083801 2.543985 3.971837 3.383011 5.088121 4.561469 2.083657 6.386020 5.969158 6.731834 2.554817 2.847638 2.234620 3.779756 3.602124 4.230606 0.000000 4.967078 4.789449 3.707509 2.767900 2.177960 3.481086 1.096132 3.430644 6.026919 2.169559 3.921869 3.417191 4.324357 2.444598 3.659903 4.535589 3.317283 2.997112 5.147662 0.000000 4.964660 4.325570 3.271228 2.758803 2.181371 4.298687 3.431803 1.096804 5.281670 3.922255 2.167244 3.416689 2.699948 3.801318 2.615055 4.951641 5.067909 4.072507 4.177522 4.342759 0.000000 10.335359 2.114153 3.441002 4.556787 5.912451 4.077806 6.903862 6.482233 1.104544 8.186991 7.829716 8.569479 3.754024 4.733143 4.520725 3.844149 4.229872 5.128312 2.340945 6.840698 6.063991 0.000000 9.568353 2.129689 2.869122 4.274616 5.417518 2.828787 6.183256 6.100458 1.104165 7.391626 7.320687 7.871322 3.257578 4.421831 4.661634 2.298670 3.007768 3.868589 2.979336 6.056464 5.909695 1.777210 0.000000 9.256928 2.185701 2.798222 4.192510 5.233860 3.427958 6.310379 5.521346 1.118210 7.421782 6.755409 7.591543 2.601465 4.726271 4.276023 3.014794 4.032433 4.283072 2.612245 6.479030 5.037374 1.799290 1.793503 0.000000 2.926591 6.942373 5.624846 4.746635 3.462944 5.323896 2.187511 3.919445 8.083814 1.093945 3.447881 2.176915 5.854042 4.783035 5.491392 6.218330 5.439023 4.441909 7.270647 2.508273 5.016151 9.004785 8.109183 8.304487 0.000000 2.924742 6.627998 5.344429 4.739636 3.463831 5.888531 3.919693 2.186807 7.541032 3.447256 1.093963 2.177182 4.777169 5.598414 4.856051 6.524888 6.651231 5.225795 6.616557 5.015775 2.505920 8.426489 7.996807 7.231941 4.346167 0.000000 2.5577109 0.2866203 0.2795099 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= 151 151 151 151 151 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 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= 5460 NPrTT= 26858 LenC2= 4983 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.60D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.269645743000 -903.338886424300 -0.069240681300 -903.526455699547 -0.187569275247 -903.527690764932 -0.001235065385 -903.548767447622 -0.021076682690 -903.549210269375 -0.000442821753 -903.549231093720 -0.000020824345 -903.549234807821 -0.000003714100 -903.549332149957 -0.000097342136 -903.549332174050 -0.000000024093 -903.549332175591 -0.000000001541 -903.549332338135 -0.000000162543 -903.549332343360 -0.000000005226 -903.549332343438 -0.000000000078 -903.549332343469 -0.000000000030 -903.549332343441 0.000000000028 -903.549332343 16 9.007584940255e+02 -3.627180841312e+03 1.070990568202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.89026128e-01 4.01923400e-01 1.88898587e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045301348 -0.005349807 0.012580878 -0.001167231 -0.001212565 -0.006734983 -0.003413387 -0.012145922 -0.008688651 -0.002915816 -0.000569330 -0.005762500 0.036929705 0.006264202 -0.011034787 -0.009283079 -0.005446252 0.006570573 -0.010869934 -0.010923842 -0.001146783 -0.009614620 0.007246950 0.006659815 0.022487673 0.002510642 -0.004401930 -0.005123347 -0.014791320 -0.002896831 -0.006316566 0.013531891 0.006973635 0.029596977 0.003766639 -0.007952311 -0.006379832 0.006868890 0.012306233 0.005591162 -0.005017291 -0.001169412 0.003714866 0.007109039 0.000528171 0.005858461 0.000654985 0.002756912 0.002913073 -0.001639552 -0.005734671 -0.007965535 0.000250053 -0.000219633 0.001654181 0.008496784 -0.007631795 0.003754097 -0.003180743 -0.002742452 0.003570512 0.005067874 -0.000098267 0.006845175 0.002553707 -0.001368531 -0.001715257 -0.004884368 0.001896944 -0.002763533 0.001983205 0.014821056 -0.004892254 -0.004046251 0.000043885 -0.005194142 0.002902382 0.002445436 0.045301348 0.009999633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.565085885892 -903.565103309657 -0.000017423765 -903.565103166051 0.000000143606 -903.565103456560 -0.000000290509 -903.565103462429 -0.000000005869 -903.565103465543 -0.000000003114 -903.565103465718 -0.000000000175 -903.565103465749 -0.000000000031 -903.565103466 8 8.998881949045e+02 -3.594798435590e+03 1.055331885480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -100.699980 -13.979713 -9.966460 -9.931830 -9.923709 -9.921273 -9.920853 -9.917096 -9.916437 -9.910736 -9.903525 -9.878548 -9.179003 -7.004704 -6.991060 -6.990752 -0.821932 -0.808091 -0.763975 -0.709599 -0.689506 -0.664574 -0.619528 -0.593879 -0.564053 -0.534157 -0.511700 -0.460148 -0.443203 -0.428438 -0.418658 -0.403408 -0.398001 -0.387658 -0.366349 -0.360326 -0.353662 -0.342913 -0.337674 -0.323007 -0.317439 -0.305616 -0.304261 -0.293223 -0.278494 -0.266296 -0.238711 -0.215435 -0.167650 -0.050802 -0.045437 -0.013132 0.063547 0.080833 0.095450 0.101769 0.106537 0.109965 0.118800 0.133407 0.138170 0.147881 0.150597 0.152832 0.157019 0.173104 0.175044 0.181563 0.183712 0.200953 0.209348 0.215421 0.223169 0.236053 0.266031 0.272633 0.276561 0.284903 0.297069 0.300281 0.307276 0.325347 0.328807 0.340972 0.342606 0.356785 0.361172 0.370090 0.375968 0.389859 0.395612 0.405258 0.419036 0.425314 0.433633 0.443374 0.463773 0.466526 0.501316 0.507919 0.520860 0.533544 0.565768 0.574156 0.610282 0.628456 0.635636 0.658593 0.692066 0.706743 0.716154 0.744406 0.768193 0.789532 0.828769 0.864820 0.882349 0.908017 0.929495 0.936484 0.959115 1.002007 1.006352 1.037949 1.047515 1.057601 1.064115 1.074027 1.096406 1.123804 1.150992 1.158828 1.187705 1.208656 1.223693 1.296950 1.351255 1.358260 1.453913 1.502344 5.877864 5.908305 5.913177 8.803977 22.300757 22.489995 22.530650 22.561890 22.579658 22.625732 22.652434 22.675055 22.687839 22.770187 31.508223 217.704718 137.016906 22.049489 15.956714 15.960931 15.955777 15.954779 15.954887 15.954757 15.954938 15.958611 15.956140 15.956362 21.398072 20.479143 20.497486 20.497489 1.715053 1.870381 2.192530 1.730899 1.610707 1.754633 1.457037 1.604554 1.440985 1.540696 1.344098 1.308430 1.140081 1.231537 1.474872 1.181592 1.272515 1.176412 1.385453 1.334771 1.114209 1.155357 1.119564 1.377236 1.326121 1.451241 1.336916 1.270731 1.745211 2.374883 1.139562 1.632060 1.631289 1.380019 1.551278 2.637074 1.187337 1.601714 1.243678 1.181733 1.166147 1.121074 1.097648 1.260282 1.038205 1.266511 1.291877 1.166991 1.346550 1.305129 1.247053 1.113864 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0.08766 0.03282 0.02898 0.00025 0.02032 -0.00233 -0.00157 -0.01276 -0.00765 0.01231 -0.22869 0.05351 -0.02049 -0.34220 0.12295 0.21953 -0.02477 -0.02684 0.63744 0.09765 0.45915 -0.18863 -0.02483 -0.28324 0.33415 0.33046 0.10800 0.06072 -0.27729 -0.00583 0.69677 0.05272 -0.28075 -0.18675 0.45631 0.55194 0.11248 -0.91878 0.71032 0.21849 -0.00396 0.79441 0.19113 1.09920 1.24590 -2.04793 -0.49616 0.57266 -0.14787 0.40027 -1.03981 -0.51569 -0.06792 -0.70009 -0.11715 -0.28472 0.50409 0.55832 -0.42564 0.23907 -0.69095 1.17723 -0.37870 1.54938 1.90592 -0.10313 -1.88683 0.14250 0.78096 1.15340 -0.83201 0.88038 0.61192 0.21691 -0.02940 0.09882 0.14827 0.56607 -0.81208 -1.25964 0.70975 -1.15173 -1.18478 -0.00132 -1.17510 0.13107 0.48620 -0.29213 1.02159 0.07657 1.92947 -0.86829 -0.85509 -0.75053 2.04092 0.05488 -2.07720 2.30101 -0.37767 0.00171 0.08877 -0.03715 -0.24962 -0.06348 0.06893 -0.06393 0.14072 -0.01275 -0.01220 0.00939 -0.00946 -0.00662 0.08199 -0.00036 -0.05122 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74383 1.22403 0.97453 1.01051 1.08683 0.92826 1.78340 1.80302 1.80116 0.22887 0.22743 0.22789 0.67644 0.92527 0.89811 0.59925 0.97355 0.95289 1.15936 0.83103 0.83216 0.76711 0.90739 1.09128 1.04167 0.10148 0.30865 0.27320 1.17444 0.81416 0.73538 0.54422 0.78974 0.89192 0.87857 -0.00723 0.13085 0.07362 1.17427 0.81411 0.72149 0.70400 0.86031 0.92878 0.88689 0.10574 0.25383 0.16106 1.17441 0.81400 0.75642 0.39350 0.89782 0.88089 0.79702 -0.13023 -0.17161 0.07197 1.17424 0.81431 0.72565 0.68651 0.92662 0.86463 0.92031 0.23169 0.13357 0.23079 1.17440 0.81404 0.75392 0.55006 0.90214 0.89680 0.80938 0.08978 0.17490 0.24646 1.17439 0.81403 0.75222 0.55317 0.90438 0.90254 0.80390 0.09743 0.18598 0.19871 1.17428 0.81444 0.73254 0.68766 0.86079 0.94553 0.87063 0.14761 0.24149 0.16385 1.17438 0.81409 0.75323 0.52022 0.91264 0.89837 0.80487 0.06003 0.12066 0.15775 1.17438 0.81409 0.75299 0.52235 0.90688 0.89232 0.81734 0.02670 0.09331 0.21822 1.17451 0.81400 0.75064 0.64797 0.75054 0.93025 0.84900 -0.02577 0.03625 0.17807 0.51493 0.28806 0.51118 0.25369 0.51237 0.29048 0.51273 0.26630 0.50790 0.27248 0.50989 0.25847 0.50741 0.23891 0.51524 0.24136 0.51530 0.24778 0.51273 0.26811 0.51434 0.25227 0.51063 0.29868 0.51172 0.23478 0.51190 0.23538 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 N C C C C C C C C C C H H H H H H H H H H H H H H -0.065254 -0.313331 -0.025656 -0.610486 0.515818 -0.708314 -0.411897 -0.386766 -0.638818 -0.216236 -0.218571 -0.105458 0.197012 0.235127 0.197151 0.220964 0.219624 0.231635 0.253681 0.243402 0.236914 0.219160 0.233388 0.190685 0.253500 0.252726 0.00000 9.72076769e-01 3.96090166e-01 8.05047745e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4708 1.0068 0.0205 2.6681 -88.1817 -74.0481 -81.3186 4.3305 3.2650 2.4316 -6.9989 7.1347 -0.1358 4.3305 3.2650 2.4316 122.4574 9.2674 -19.5812 18.3145 15.7304 0.5561 23.5936 1.0113 -8.8341 -12.5937 -4474.3556 -415.9815 -333.0414 55.8883 87.5538 -7.4115 0.2167 21.5267 -14.5846 -761.6945 -797.8562 -117.3798 -11.0909 0.3675 -4.9677 0 -903.5651035 8.649E-9 3.597E-5 -5.2035251,5.3044672,-0.1009421,3.2196022,2.4274199,1.8078314 C01 [X(C10H14Cl1N1)] 0.9720768 0.3960902 0.0080505 @ 0.000040633 0.000001977 -0.000011655 0.000023409 0.000003607 -0.000065212 -0.000033812 0.000011529 0.000020132 -0.000050422 0.000002130 -0.000015660 0.000164959 0.000021023 -0.000038119 -0.000009171 -0.000032826 0.000068335 -0.000111077 0.000027351 0.000046476 -0.000108461 -0.000047548 0.000019975 0.000066575 0.000008315 0.000000938 0.000056498 -0.000011918 -0.000022680 0.000066767 0.000028701 -0.000015249 -0.000053857 -0.000011925 0.000012249 0.000000097 0.000002790 0.000005367 0.000010819 -0.000006422 0.000024649 -0.000005349 -0.000001698 0.000007166 0.000006300 0.000009497 -0.000024541 0.000008733 -0.000011432 -0.000004842 0.000007415 0.000013836 -0.000033401 -0.000014858 0.000009856 0.000015151 0.000008951 -0.000010928 -0.000013872 0.000010116 0.000013385 0.000007186 -0.000047192 0.000000751 -0.000009332 -0.000026870 -0.000004670 0.000012146 -0.000010311 -0.000010679 0.000011576 0.000001909 0.000005346 -0.000001371 -0.000001803 -0.000010047 0.000004587 169.56669999999997 AuxInfo=1/0/N:6,9,7,8,10,11,4,3,5,12,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s2;s7;s8;s1s10s11;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000003128 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:6,9,7,8,10,11,4,3,5,12,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s2;s7;s8;s1s10s11;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5472.inp" -scrdir="/scratch/" chk=000003128-Freq.chk nprocshared=8 mem=21GB #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 000003128 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000060 0.063645 0.029318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106760e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.0132563835 156 356 156 49 49 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 0 169.56669999999997 AuxInfo=1/0/N:6,9,7,8,10,11,4,3,5,12,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s2;s7;s8;s1s10s11;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.354307 0.000000 6.933969 1.483906 0.000000 6.174867 2.454573 1.559137 0.000000 4.655680 3.833179 2.577909 1.519356 0.000000 6.941491 2.490394 1.541926 2.565772 3.134645 0.000000 4.111061 4.810637 3.552659 2.560445 1.418196 3.562520 0.000000 4.109672 4.555779 3.301239 2.553854 1.419891 4.029001 2.434182 0.000000 9.368398 1.475903 2.513769 3.829007 5.067188 3.066779 6.033697 5.626268 0.000000 2.797549 6.115434 4.766838 3.865890 2.470609 4.672142 1.414157 2.825520 7.266062 0.000000 2.797443 5.913716 4.579497 3.860359 2.470810 5.039702 2.825764 1.412578 6.926715 2.459407 0.000000 1.827697 6.556838 5.161616 4.347189 2.827984 5.286814 2.425986 2.425559 7.630108 1.407100 1.408178 0.000000 6.685862 2.162529 1.122556 2.180190 2.755161 2.167669 3.903153 2.969903 2.784364 4.903780 4.190234 4.996113 0.000000 6.658643 2.696032 2.168364 1.105731 2.175565 2.764509 2.680235 3.453942 4.119400 4.086205 4.634888 4.860110 3.082531 0.000000 6.631613 2.600892 2.173998 1.110417 2.158801 3.503481 3.357679 2.756539 3.977752 4.554783 4.125799 4.834982 2.540452 1.780959 0.000000 7.664591 2.799375 2.200846 3.533652 4.112935 1.104234 4.583545 4.815542 2.803068 5.586276 5.779330 6.094852 2.507726 3.795588 4.351935 0.000000 7.445269 2.713624 2.180491 2.838094 3.563002 1.105453 3.730237 4.703216 3.386862 4.935330 5.712981 5.786075 3.091141 2.583484 3.795303 1.790398 0.000000 5.993064 3.447717 2.188946 2.792351 2.779247 1.103926 2.940842 3.589800 4.084908 3.833323 4.355640 4.435464 2.514541 3.083663 3.825848 1.782473 1.799083 0.000000 8.539262 1.029291 2.083801 2.543985 3.971837 3.383011 5.088121 4.561469 2.083657 6.386019 5.969157 6.731834 2.554817 2.847638 2.234620 3.779755 3.602123 4.230605 0.000000 4.967078 4.789449 3.707508 2.767900 2.177960 3.481087 1.096131 3.430643 6.026919 2.169559 3.921868 3.417190 4.324357 2.444597 3.659902 4.535589 3.317283 2.997113 5.147662 0.000000 4.964661 4.325570 3.271228 2.758802 2.181371 4.298687 3.431803 1.096804 5.281670 3.922255 2.167244 3.416689 2.699947 3.801318 2.615055 4.951640 5.067909 4.072507 4.177521 4.342758 0.000000 10.335359 2.114153 3.441003 4.556787 5.912452 4.077807 6.903862 6.482233 1.104545 8.186991 7.829716 8.569479 3.754024 4.733144 4.520725 3.844150 4.229873 5.128312 2.340945 6.840698 6.063991 0.000000 9.568354 2.129689 2.869123 4.274616 5.417518 2.828788 6.183257 6.100459 1.104165 7.391626 7.320687 7.871322 3.257578 4.421832 4.661634 2.298671 3.007768 3.868589 2.979336 6.056465 5.909696 1.777211 0.000000 9.256928 2.185701 2.798223 4.192510 5.233860 3.427957 6.310379 5.521346 1.118210 7.421781 6.755409 7.591543 2.601465 4.726271 4.276023 3.014793 4.032432 4.283072 2.612245 6.479030 5.037374 1.799290 1.793503 0.000000 2.926591 6.942374 5.624846 4.746636 3.462945 5.323896 2.187512 3.919446 8.083814 1.093946 3.447881 2.176916 5.854042 4.783034 5.491393 6.218330 5.439023 4.441910 7.270647 2.508273 5.016151 9.004786 8.109183 8.304488 0.000000 2.924742 6.627999 5.344429 4.739636 3.463831 5.888531 3.919693 2.186807 7.541032 3.447256 1.093963 2.177181 4.777169 5.598414 4.856051 6.524888 6.651230 5.225795 6.616557 5.015774 2.505920 8.426489 7.996808 7.231941 4.346167 0.000000 C10H14ClN 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 0 169.56669999999997 AuxInfo=1/0/N:6,9,7,8,10,11,4,3,5,12,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s2;s7;s8;s1s10s11;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5577109 0.2866203 0.2795099 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= 5460 NPrTT= 26858 LenC2= 4983 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.60D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.315575959176 -903.376385697440 -0.060809738264 -903.545327385982 -0.168941688542 -903.542641109120 0.002686276862 -903.563072316871 -0.020431207752 -903.564978059516 -0.001905742645 -903.565009525721 -0.000031466205 -903.565016434687 -0.000006908966 -903.565065015271 -0.000048580584 -903.565064826731 0.000000188541 -903.565065209930 -0.000000383200 -903.565065348932 -0.000000139002 -903.565065355266 -0.000000006333 -903.565065355693 -0.000000000427 -903.565065355716 -0.000000000023 -903.565065355723 -0.000000000007 -903.565065356 16 8.998884071533e+02 -3.594798840959e+03 1.055332112067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 2818572288 MDV= 2743489854 LenX= 2743489854 LenY= 2743465077 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= 12246 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 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= 6.47D-15 1.23D-09 XBig12= 2.63D+02 1.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 5.60D+01 1.65D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 4.34D-01 1.17D-01. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 4.21D-04 3.02D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 6.57D-08 2.55D-05. 4 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 5.66D-12 2.93D-07. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 1.41D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.701 3.361 110.123 12.917 -4.930 80.256 281.757 6.402 216.353 37.825 -18.279 130.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.700S 2017-04-12T22:17:57.000+02:00 -100.69997 -13.97971 -9.96646 -9.93183 -9.92370 -9.92127 -9.92085 -9.91709 -9.91643 -9.91073 -9.90352 -9.87856 -9.17899 -7.00470 -6.99105 -6.99074 -0.82193 -0.80808 -0.76397 -0.70960 -0.68951 -0.66458 -0.61953 -0.59388 -0.56405 -0.53415 -0.51170 -0.46014 -0.44320 -0.42844 -0.41866 -0.40341 -0.39800 -0.38766 -0.36635 -0.36033 -0.35366 -0.34291 -0.33767 -0.32301 -0.31744 -0.30561 -0.30426 -0.29322 -0.27849 -0.26629 -0.23871 -0.21543 -0.16765 -0.05080 -0.04544 -0.01313 0.06355 0.08084 0.09546 0.10178 0.10654 0.10997 0.11880 0.13341 0.13818 0.14789 0.15059 0.15284 0.15702 0.17310 0.17504 0.18156 0.18371 0.20096 0.20935 0.21543 0.22318 0.23605 0.26604 0.27264 0.27657 0.28490 0.29707 0.30029 0.30727 0.32534 0.32880 0.34098 0.34260 0.35679 0.36116 0.37009 0.37597 0.38985 0.39562 0.40524 0.41903 0.42530 0.43363 0.44337 0.46376 0.46652 0.50133 0.50792 0.52086 0.53357 0.56578 0.57418 0.61029 0.62847 0.63565 0.65860 0.69208 0.70675 0.71617 0.74442 0.76822 0.78956 0.82879 0.86483 0.88233 0.90802 0.92950 0.93648 0.95911 1.00200 1.00636 1.03794 1.04751 1.05758 1.06412 1.07403 1.09641 1.12380 1.15099 1.15884 1.18772 1.20867 1.22369 1.29695 1.35126 1.35826 1.45391 1.50234 5.87787 5.90831 5.91316 8.80397 22.30076 22.49000 22.53065 22.56190 22.57966 22.62573 22.65243 22.67505 22.68784 22.77019 31.50823 217.70472 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 N C C C C C C C C C C H H H H H H H H H H H H H H -0.065239 -0.313281 -0.025708 -0.610388 0.515883 -0.708334 -0.411947 -0.386610 -0.638817 -0.216291 -0.218567 -0.105487 0.196981 0.235100 0.197122 0.220967 0.219629 0.231636 0.253671 0.243370 0.236899 0.219159 0.233374 0.190658 0.253505 0.252716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.065239 -0.059610 0.171272 -0.178166 0.515883 -0.036102 -0.168577 -0.149711 0.004375 0.037214 0.034149 -0.105487 0.00000 -9.75592948e-01 -3.78102066e-01 -8.40732672e-02 1.79701108e+02 3.36115579e+00 1.10122841e+02 1.29167618e+01 -4.93045744e+00 8.02556770e+01 -8.2407 -7.6452 -0.0011 0.0012 0.0019 11.7312 39.2683 46.1577 51.7081 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 38.5095 46.1155 51.6248 96.0667 145.0479 195.9584 213.3707 230.0610 261.4794 300.3946 315.7326 368.5356 405.7784 408.8897 436.2471 449.3230 520.0988 627.0190 637.1528 657.7236 714.9724 799.7079 811.4702 829.5842 852.7262 889.0877 918.9210 949.7632 964.8408 1000.2889 1037.8527 1052.8896 1071.1714 1081.2585 1102.5159 1118.7809 1170.0273 1183.2194 1184.0938 1211.9553 1221.9019 1285.5760 1295.7219 1330.5563 1340.1167 1375.8389 1377.7767 1394.3515 1435.2220 1456.3614 1463.2403 1470.6979 1474.9105 1477.7689 1485.2274 1496.6286 1586.3437 1600.3742 2828.9106 2872.2019 2964.9626 2985.4266 3025.5001 3046.7802 3077.4592 3084.0895 3090.1589 3127.0596 3133.6658 3167.0653 3170.5624 3436.0426 3.2971 3.3156 5.0856 2.1801 4.9732 1.0391 2.2865 4.3660 1.8510 5.3951 2.3805 2.4082 4.7204 3.0417 2.7763 2.2540 2.6601 6.8460 3.1481 1.8628 3.4808 2.1690 2.7283 1.2508 2.0988 1.3775 1.9295 1.3658 1.3700 4.2985 1.8436 1.5469 2.7394 1.9819 1.3394 1.3180 2.8157 1.1268 1.8279 1.7629 2.0250 1.3054 1.2808 1.4091 1.4253 3.8642 1.4210 2.6304 1.1612 1.1578 1.0568 1.1662 1.1127 2.2248 1.0529 1.0491 7.3036 6.3195 1.0810 1.0564 1.0645 1.0355 1.0738 1.0967 1.1002 1.0993 1.0994 1.0897 1.0897 1.0950 1.0961 1.0743 0.0029 0.0042 0.0080 0.0119 0.0616 0.0235 0.0613 0.1361 0.0746 0.2868 0.1398 0.1927 0.4579 0.2996 0.3113 0.2681 0.4240 1.5858 0.7530 0.4748 1.0484 0.8173 1.0585 0.5072 0.8991 0.6415 0.9600 0.7259 0.7514 2.5341 1.1700 1.0103 1.8519 1.3652 0.9592 0.9720 2.2710 0.9295 1.5100 1.5256 1.7814 1.2711 1.2670 1.4698 1.5081 4.3096 1.5893 3.0131 1.4093 1.4469 1.3331 1.4861 1.4261 2.8626 1.3684 1.3845 10.8288 9.5362 5.0970 5.1348 5.5134 5.4378 5.7914 5.9980 6.1393 6.1606 6.1852 6.2779 6.3046 6.4710 6.4917 7.4731 0.3450 0.5652 0.4191 2.7136 0.1208 0.5513 1.5305 0.1471 0.3662 1.5948 0.8617 0.7150 8.5136 0.8967 4.4744 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