Gaussian 09 GINC-KIMIK2067 CBGUSER 000295954 EM64L-G09RevD.01 18-Apr-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 217.5648999999999 0 1 AuxInfo=1/0/N:15,11,10,9,8,14,7,6,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2s3s7;s4s5;s1s13;s2;s8;s9;s5;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24678.inp" -scrdir="/scratch/" chk=000295954.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 000295954 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 14 14 15 15 15 14 12 15 12 13 6 13 18 7 8 9 12 10 16 11 17 11 19 20 14 21 22 23 24 25 1.7686 1.3761 1.4552 1.221 1.2129 1.4209 1.4093 1.0502 1.4223 1.4128 1.4113 1.469 1.388 1.0978 1.3875 1.0955 1.4052 1.0923 1.0879 1.5215 1.1099 1.1138 1.0946 1.0948 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 12 6 6 13 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 4 4 5 1 1 1 13 13 21 2 2 2 23 23 24 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 18 18 7 8 8 9 12 12 10 16 16 11 17 17 11 19 19 10 20 20 3 7 7 5 14 14 13 21 22 21 22 22 23 24 25 24 25 25 116.1499 125.916 115.9997 118.0515 119.1619 121.6215 119.2165 119.1129 121.619 119.2679 120.3132 119.9065 119.7802 121.0866 118.6069 120.3065 120.7802 119.6022 119.6176 119.4902 120.4805 120.0293 120.3158 111.73 127.9542 124.1179 121.7337 114.1175 110.5449 109.2399 108.773 111.6059 109.278 107.3053 109.5878 109.5622 102.2783 110.7132 112.1878 112.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 13 13 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 6 6 16 16 7 7 17 17 8 8 19 19 4 4 4 5 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 15 15 15 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 3 7 23 24 25 7 8 7 8 4 14 4 14 9 12 9 12 10 16 10 16 11 17 11 17 2 3 2 3 11 19 11 19 10 20 10 20 9 20 9 20 1 21 22 1 21 22 -0.1908 179.914 60.832 -60.8266 -179.9804 -178.361 1.5222 3.7742 -176.3427 2.3504 -179.6434 -179.8241 -1.8179 -179.9033 0.2535 0.2108 -179.6325 179.9609 -0.0233 -0.156 179.8597 -0.1381 179.885 179.7089 -0.268 -179.4577 0.657 0.6993 -179.186 0.0243 -179.9478 -179.9914 0.0365 0.0066 179.997 179.9831 -0.0264 0.0518 -179.9387 -179.9761 0.0334 -126.3681 111.8337 -6.6866 55.5727 -66.2256 175.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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= 33240 LenC2= 5900 LenP2D= 19585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.84D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00766 0.01221 0.01453 0.01573 0.01616 0.01703 0.01766 0.02010 0.02036 0.02047 0.02094 0.02127 0.02140 0.02184 0.03531 0.03783 0.05744 0.06377 0.06732 0.10160 0.10636 0.13987 0.15923 0.15981 0.15995 0.16001 0.16006 0.16019 0.16024 0.16286 0.16359 0.18750 0.21973 0.22119 0.23104 0.23390 0.23892 0.24553 0.25065 0.25381 0.26465 0.29055 0.31935 0.32284 0.32641 0.34091 0.34188 0.34232 0.34270 0.34319 0.34545 0.35062 0.35567 0.37624 0.38099 0.39585 0.40929 0.41344 0.42918 0.44798 0.46413 0.46645 0.47644 0.49532 0.52693 0.81073 0.85835 0.92307 RFO step: Lambda=-1.09299895D-08. 1 2 3 0.00141246 0.00000227 0.00000000 0.00000209 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.56385 2.62726 2.80249 2.39727 2.40194 2.68157 2.60817 1.97059 2.72333 2.68972 2.68593 2.80056 2.65976 2.06137 2.65487 2.06524 2.67503 2.07053 2.06813 2.89545 2.07898 2.07864 2.08360 2.08358 2.07618 2.01689 2.21972 1.99644 2.06703 2.08121 2.12739 2.07459 2.08434 2.11244 2.08640 2.09982 2.07202 2.11135 2.11486 2.05988 2.10844 2.11355 2.07536 2.09427 2.07922 2.09921 2.10476 2.11642 1.97805 2.18871 2.20713 2.01344 2.06261 2.03612 1.85500 1.85594 1.89988 1.89938 1.91506 1.92329 1.92355 1.82564 1.90527 1.94250 1.94271 -0.00036 3.14130 1.05715 -1.04669 -3.13655 -3.14116 -0.00009 0.00012 3.14118 -0.00124 3.13712 3.14068 -0.00414 3.14088 -0.00034 -0.00020 -3.14142 -3.14101 0.00018 0.00006 3.14124 0.00025 -3.14148 3.14147 -0.00026 -3.14124 0.00043 0.00073 -3.14079 0.00004 3.14151 -3.14114 0.00033 -0.00016 -3.14156 3.14158 0.00018 0.00001 3.14141 -3.14146 -0.00006 -3.12673 1.05858 -1.02802 0.01773 -2.08015 2.11644 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00004 -0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00011 -0.00004 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00002 -0.00049 -0.00048 -0.00046 -0.00003 0.00001 -0.00013 -0.00009 0.00002 0.00049 0.00012 0.00059 0.00007 0.00009 0.00004 0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 0.00019 0.00011 0.00020 0.00012 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00132 -0.00137 -0.00140 -0.00174 -0.00178 -0.00181 0.00014 -0.00005 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00006 0.00000 0.00001 0.00004 -0.00002 -0.00007 0.00003 -0.00100 -0.00100 -0.00094 -0.00021 -0.00020 -0.00027 -0.00025 -0.00024 -0.00017 -0.00019 -0.00012 -0.00005 -0.00008 -0.00006 -0.00010 0.00002 -0.00003 0.00004 -0.00002 0.00003 0.00003 0.00007 0.00006 -0.00003 0.00008 -0.00006 0.00004 0.00002 -0.00004 0.00007 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00004 -0.00161 -0.00154 -0.00157 -0.00167 -0.00160 -0.00163 0.00014 -0.00007 0.00001 0.00006 -0.00007 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00006 -0.00003 0.00002 0.00005 -0.00007 -0.00001 0.00001 -0.00008 -0.00003 0.00010 0.00001 0.00005 -0.00007 0.00000 0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00148 -0.00148 -0.00140 -0.00024 -0.00019 -0.00039 -0.00035 -0.00022 0.00032 -0.00006 0.00047 0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00009 0.00001 -0.00005 0.00001 0.00001 0.00003 0.00003 0.00016 0.00018 0.00014 0.00016 0.00001 -0.00002 0.00007 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00293 -0.00291 -0.00296 -0.00341 -0.00339 -0.00344 3.56399 2.62719 2.80250 2.39732 2.40188 2.68153 2.60820 1.97060 2.72334 2.68973 2.68594 2.80058 2.65975 2.06136 2.65487 2.06523 2.67504 2.07053 2.06813 2.89543 2.07896 2.07867 2.08359 2.08359 2.07618 2.01690 2.21971 1.99642 2.06705 2.08120 2.12741 2.07457 2.08434 2.11245 2.08639 2.09983 2.07203 2.11132 2.11487 2.05987 2.10845 2.11355 2.07536 2.09427 2.07920 2.09923 2.10475 2.11638 1.97811 2.18869 2.20715 2.01350 2.06253 2.03612 1.85500 1.85586 1.89985 1.89947 1.91507 1.92334 1.92348 1.82563 1.90527 1.94255 1.94268 -0.00037 3.14132 1.05567 -1.04816 -3.13795 -3.14140 -0.00029 -0.00027 3.14083 -0.00146 3.13744 3.14062 -0.00366 3.14090 -0.00033 -0.00022 -3.14146 -3.14104 0.00008 0.00007 3.14119 0.00026 -3.14147 3.14150 -0.00023 -3.14108 0.00061 0.00087 -3.14063 0.00005 3.14149 -3.14107 0.00037 -0.00014 -3.14155 3.14159 0.00018 -0.00002 3.14139 -3.14145 -0.00004 -3.12966 1.05567 -1.03098 0.01432 -2.08353 2.11300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009828 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.875161e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 14 14 15 15 15 14 12 15 12 13 6 13 18 7 8 9 12 10 16 11 17 11 19 20 14 21 22 23 24 25 1.8859 1.3903 1.483 1.2686 1.2711 1.419 1.3802 1.0428 1.4411 1.4233 1.4213 1.482 1.4075 1.0908 1.4049 1.0929 1.4156 1.0957 1.0944 1.5322 1.1002 1.1 1.1026 1.1026 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 12 6 6 13 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 4 4 5 1 1 1 13 13 21 2 2 2 23 23 24 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 18 18 7 8 8 9 12 12 10 16 16 11 17 17 11 19 19 10 20 20 3 7 7 5 14 14 13 21 22 21 22 22 23 24 25 24 25 25 115.5594 127.1804 114.3873 118.4323 119.2446 121.8904 118.8651 119.4241 121.034 119.542 120.3107 118.7177 120.9716 121.1725 118.0225 120.805 121.0973 118.9096 119.9931 119.1303 120.2759 120.5938 121.262 113.334 125.4041 126.4594 115.3618 118.1786 116.6613 106.2836 106.3373 108.8553 108.8262 109.7247 110.1966 110.2114 104.6013 109.1637 111.2968 111.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 13 13 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 6 6 16 16 7 7 17 17 8 8 19 19 4 4 4 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 12 12 15 15 15 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 3 7 23 24 25 7 8 7 8 4 14 4 14 9 12 9 12 10 16 10 16 11 17 11 17 2 3 2 3 11 19 11 19 10 20 10 20 9 20 9 20 1 21 22 1 21 -0.0204 179.9835 60.5704 -59.9707 -179.7111 -179.975 -0.0053 0.0067 179.9764 -0.0713 179.744 179.9477 -0.2371 179.9591 -0.0193 -0.0115 -179.9899 -179.9665 0.0102 0.0033 179.98 0.0145 -179.9935 179.9932 -0.0148 -179.9797 0.0244 0.0419 -179.954 0.0023 179.9954 -179.9739 0.0192 -0.0089 -179.9979 179.9993 0.0102 0.0004 179.9894 -179.9926 -0.0036 -179.1486 60.6519 -58.9011 1.0159 -119.1836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.5648999999999 AuxInfo=1/0/N:15,11,10,9,8,14,7,6,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2s3s7;s4s5;s1s13;s2;s8;s9;s5;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74382 1.22405 0.97375 1.01209 1.08458 0.92038 1.80268 1.79518 1.79073 0.22747 0.22786 0.22811 0.92084 0.82806 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1.17429 0.81405 0.72362 0.86023 0.96030 0.85419 0.85298 0.25423 0.13971 0.13661 1.17434 0.81428 0.75447 0.66413 0.94704 0.71397 0.98469 0.18478 0.06212 0.19895 0.50124 0.18682 0.51082 0.21238 0.46146 0.15506 0.51693 0.24682 0.51848 0.24411 0.50307 0.21446 0.49987 0.20310 0.51329 0.24535 0.51308 0.24399 0.51488 0.25165 -2.8697 -0.7946 0.9621 3.1293 -86.0493 -88.4532 -94.9102 0.5594 4.2441 -3.6117 3.7549 1.3510 -5.1059 0.5594 4.2441 -3.6117 -88.6971 88.4077 2.8213 -62.5640 -17.0133 13.9870 -12.6984 10.2832 -0.9962 -9.4959 -2981.2498 -1874.1474 -186.0713 153.6355 82.8645 208.8217 -43.1610 30.3315 -31.8927 -800.5373 -564.7864 -370.2739 -59.1669 23.5478 51.7454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.5648999999999 AuxInfo=1/0/N:15,11,10,9,8,14,7,6,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2s3s7;s4s5;s1s13;s2;s8;s9;s5;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.817911 0.000000 3.504280 2.317914 0.000000 4.071119 6.556581 5.025505 0.000000 3.066351 4.278948 2.673051 2.367589 0.000000 4.438722 3.743176 2.966699 2.995028 1.419024 0.000000 5.052927 2.400290 2.446207 4.421319 2.467503 1.441122 0.000000 5.524276 4.864400 4.384678 2.870625 2.484670 1.423341 2.466408 0.000000 6.472238 2.733766 3.697105 5.384100 3.762328 2.471755 1.421334 2.826509 0.000000 6.830567 5.011674 5.163315 4.213805 3.764265 2.455406 2.829771 1.407483 2.431826 0.000000 7.248018 4.137800 4.900893 5.314776 4.275806 2.857007 2.461931 2.458241 1.404896 1.415567 0.000000 4.598166 1.390286 1.268579 5.208792 2.898578 2.544654 1.481991 3.833710 2.508717 4.311542 3.807489 0.000000 2.915053 5.653667 3.890057 1.271054 1.380186 2.507133 3.781612 3.007024 4.974729 4.412556 5.239855 4.268330 0.000000 1.885907 6.425514 4.310281 2.373102 2.499964 3.863355 4.946553 4.531809 6.262224 5.933421 6.686643 5.054259 1.532209 0.000000 6.013045 1.483012 2.700383 7.563764 5.203959 4.972558 3.759274 6.211812 4.216497 6.470367 5.619989 2.431325 6.518184 7.007636 0.000000 5.507726 5.844220 5.059473 2.117749 2.708536 2.169760 3.450963 1.090828 3.917324 2.179703 3.449829 4.709887 2.687278 4.189501 7.130678 0.000000 7.093037 2.321529 3.953614 6.419384 4.626735 3.451452 2.161978 3.919203 1.092876 3.431253 2.177314 2.685188 5.914074 7.108118 3.721741 5.009974 0.000000 2.489176 3.790531 1.808118 3.269297 1.042790 2.079187 2.572109 3.380244 3.987203 4.534318 4.788904 2.418988 2.088738 2.636129 4.477893 3.732684 4.664046 0.000000 7.685019 6.077389 6.240930 4.614472 4.642962 3.440740 3.925426 2.161611 3.426843 1.095679 2.180602 5.407221 5.070397 6.601442 7.545118 2.498634 4.342841 5.497237 0.000000 8.333147 4.760334 5.847213 6.319858 5.370207 3.951411 3.452511 3.449379 2.172970 2.185976 1.094408 4.680890 6.315316 7.774335 6.210313 4.355140 2.516347 5.864591 2.520298 0.000000 2.435258 7.103685 5.007690 2.673294 3.201311 4.487422 5.604270 5.030692 6.882741 6.419665 7.239960 5.745477 2.155815 1.100151 7.673109 4.583998 7.744912 3.380915 7.015278 8.312548 0.000000 2.435904 7.126797 5.030490 2.660923 3.213237 4.499388 5.621554 5.036448 6.899323 6.426935 7.252293 5.767123 2.155306 1.099971 7.698179 4.583310 7.763912 3.398672 7.019138 8.324954 1.799197 0.000000 5.713471 2.131686 2.684982 7.576547 5.233705 5.178432 4.104241 6.470551 4.719239 6.848505 6.102479 2.727149 6.479030 6.829365 1.102592 7.324794 4.334028 4.430117 7.928207 6.752073 7.370724 7.612295 0.000000 5.698704 2.131867 2.677296 7.569917 5.227146 5.174006 4.101569 6.467185 4.719675 6.847184 6.102962 2.723044 6.471981 6.822635 1.102586 7.320665 4.336602 4.422615 7.927160 6.754014 7.582422 7.392325 1.797097 0.000000 7.111684 2.056179 3.767349 8.511314 6.174189 5.783784 4.456209 6.918572 4.602239 6.985315 5.963354 3.307427 7.517040 8.077153 1.098666 7.899334 3.872649 5.513069 8.021361 6.382084 8.739372 8.763643 1.817339 1.817465 0.000000 0.6179719 0.4109971 0.2476239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 33240 LenC2= 5892 LenP2D= 19489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.28D-04 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= 173 173 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1126.36395392653 -1126.24096876953 0.122985157003 -1126.55218058717 -0.311211817638 -1126.59187605553 -0.039695468360 -1126.64290048632 -0.051024430789 -1126.64563665898 -0.002736172663 -1126.64591460846 -0.000277949481 -1126.64594635355 -0.000031745089 -1126.64595450126 -0.000008147709 -1126.64596356351 -0.000009062248 -1126.64596288095 0.000000682555 -1126.64596382548 -0.000000944529 -1126.64596381999 0.000000005488 -1126.64596385520 -0.000000035210 -1126.64596385642 -0.000000001216 -1126.64596385646 -0.000000000040 -1126.64596385646 -0.000000000004 -1126.64596386 17 1.123039355211e+03 -4.782113280791e+03 1.467048098542e+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. -1.12903952e+00 -3.12623945e-01 3.78529182e-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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004268300 -0.033246302 -0.032962246 -0.010885401 0.012534448 -0.001714581 0.049429194 -0.048012394 0.007144540 0.034259094 0.066525822 0.002388600 0.003830852 -0.008104717 -0.000030633 0.013204003 -0.011188438 0.002232118 -0.001754843 0.000313184 -0.000319681 0.018415936 0.005653033 0.000531709 -0.012158575 -0.006363873 -0.000520707 -0.004929982 0.010242328 -0.001130865 -0.004903756 0.010560068 -0.001047354 -0.033593651 0.040207716 -0.005674344 -0.038984580 -0.055411497 0.002172761 0.019261396 0.018395184 0.033554961 -0.006286135 0.000799549 -0.000670389 -0.005483097 -0.003752133 0.000122119 0.002570081 -0.000179534 0.000199026 -0.000533099 0.011926603 0.000087672 0.001254899 0.001976274 -0.000082318 -0.003910044 0.002556193 -0.000412317 -0.002048915 0.001589166 -0.003989029 -0.009964585 0.000639348 -0.001114819 0.000151600 -0.005533713 0.003438348 0.000633128 -0.005915857 -0.002413874 -0.003305221 -0.006210459 0.000211303 0.066525822 0.017826707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.66383274032 -1126.66384756379 -0.000014823477 -1126.66384759375 -0.000000029956 -1126.66384760771 -0.000000013965 -1126.66384764756 -0.000000039845 -1126.66384764871 -0.000000001153 -1126.66384764883 -0.000000000114 -1126.66384764886 -0.000000000037 -1126.66384764883 0.000000000030 -1126.66384765 9 1.122251102113e+03 -4.763361845317e+03 1.458187888560e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699061 -18.822026 -18.776359 -18.757356 -14.048981 -10.046045 -10.026005 -9.978476 -9.969789 -9.961261 -9.942466 -9.925494 -9.925362 -9.919113 -9.914191 -9.177717 -7.003526 -6.990058 -6.989331 -1.024540 -0.969680 -0.944864 -0.876296 -0.794736 -0.776351 -0.719577 -0.697354 -0.667691 -0.650808 -0.592328 -0.591442 -0.536394 -0.528614 -0.489929 -0.477992 -0.446440 -0.440226 -0.436042 -0.435486 -0.425743 -0.402308 -0.395906 -0.386502 -0.385447 -0.377433 -0.362865 -0.360111 -0.343622 -0.330935 -0.327780 -0.314783 -0.286639 -0.273288 -0.271430 -0.260117 -0.248461 -0.245365 -0.220918 -0.215186 -0.100557 -0.064540 -0.036208 -0.016460 -0.007329 0.030099 0.078965 0.083778 0.102749 0.103899 0.118542 0.130143 0.136745 0.143272 0.152486 0.164078 0.168237 0.174862 0.175821 0.185505 0.196664 0.203041 0.214273 0.216631 0.233771 0.246408 0.256977 0.260514 0.263757 0.271358 0.276281 0.281826 0.292480 0.300851 0.303658 0.312082 0.333125 0.340469 0.350542 0.357954 0.370878 0.377460 0.382496 0.383572 0.400603 0.402741 0.405381 0.436077 0.440810 0.452743 0.474970 0.487169 0.507794 0.509590 0.511095 0.568796 0.581099 0.592744 0.605961 0.617784 0.630092 0.657903 0.667854 0.686793 0.702628 0.704706 0.717178 0.756110 0.774946 0.791699 0.805546 0.808352 0.828246 0.841692 0.866738 0.900060 0.916728 0.939421 0.950577 0.971495 1.002284 1.019033 1.028800 1.036342 1.057966 1.066073 1.073845 1.119039 1.153979 1.169891 1.188309 1.218131 1.283253 1.334521 1.344505 1.406532 1.479314 1.676234 1.683117 1.730851 5.890758 5.913657 5.933363 8.706070 22.265039 22.388664 22.491110 22.498429 22.564626 22.568689 22.587234 22.659091 22.680527 22.762535 31.499557 41.497614 41.531044 41.543856 217.586119 137.017061 29.115944 29.116869 29.117341 22.043823 15.956018 15.958003 15.956397 15.956188 15.958418 15.953204 15.954283 15.955534 15.955459 15.953842 21.398382 20.479776 20.497049 20.498225 2.476038 2.455366 2.789482 2.126694 1.687723 2.376931 1.647250 1.842223 1.702390 2.059186 1.691681 1.547173 1.642002 1.562932 1.607037 1.501283 1.664442 1.133359 1.247420 1.876403 1.410514 1.663793 1.765956 1.144817 1.316083 1.797449 1.451768 2.264409 1.503987 1.332487 1.560338 2.039062 1.668729 2.354646 2.259696 2.287563 2.479178 1.298630 2.445622 1.601996 1.875946 1.705913 2.622318 1.989304 1.859144 2.063228 1.526786 1.262773 1.921380 1.314557 1.391494 1.535560 1.333293 1.945076 1.710919 1.101375 1.518271 1.494371 1.677130 2.066274 1.750484 1.685401 1.180571 1.499192 1.196535 1.230630 1.531951 1.855927 1.210380 1.548874 1.475807 1.767361 1.281158 1.275906 1.969417 1.712724 2.027918 2.125004 1.398278 2.136470 1.772952 2.211176 1.900420 1.520903 1.415230 2.250773 1.988994 2.389288 1.525088 2.362613 2.694212 2.581744 2.361167 1.691448 2.746876 2.431327 2.339183 1.985157 2.977694 2.743792 2.530283 2.436927 2.552916 2.821989 3.091023 2.730707 2.595730 2.782316 2.675494 2.596064 2.818154 2.706382 2.873074 2.680264 2.947929 2.855732 2.893210 2.856117 2.881320 2.919639 3.174983 2.956610 2.984197 2.508498 2.971245 2.591086 2.629774 2.801999 2.765262 2.941627 3.035331 2.912249 2.927015 2.973298 3.004953 3.662318 3.197017 5.098536 5.016378 5.406728 16.519256 16.570730 16.516337 34.786529 57.410563 57.408094 57.405910 57.390806 57.395700 57.391031 57.405306 57.395916 57.397833 57.381657 80.072396 105.848115 105.845605 105.840402 561.780352 1.122251102113D+03 PT2646.600S 2018-04-18T01:17:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N C C C C C C C C C C H H H H H H H H H H 0.014659 -0.280535 -0.274299 -0.207627 -0.475072 0.339012 0.021627 -0.331126 -0.301765 -0.228104 -0.247264 0.215407 0.280936 -0.770214 -0.498771 0.311941 0.276793 0.383474 0.236254 0.237417 0.282476 0.297027 0.241361 0.242926 0.233465 0.00000 -10.04604 -10.02600 -9.97848 -9.96979 -9.96126 -9.94247 -9.92549 -9.92536 -9.91911 -9.91419 -9.17772 -7.00353 -6.99006 -6.98933 -1.02454 -0.96968 -0.94486 -0.87630 -0.79474 -0.77635 -0.71958 -0.69735 -0.66769 -0.65081 -0.59233 -0.59144 -0.53639 -0.52861 -0.48993 -0.47799 -0.44644 -0.44023 -0.43604 -0.43549 -0.42574 -0.40231 -0.39591 -0.38650 -0.38545 -0.37743 -0.36287 -0.36011 -0.34362 -0.33093 -0.32778 -0.31478 -0.28664 -0.27329 -0.27143 -0.26012 -0.24846 -0.24536 -0.22092 -0.21519 -0.10056 -0.06454 -0.03621 -0.01646 -0.00733 0.03010 0.07896 0.08378 0.10275 0.10390 0.11854 0.13014 0.13675 0.14327 0.15249 0.16408 0.16824 0.17486 0.17582 0.18551 0.19666 0.20304 0.21427 0.21663 0.23377 0.24641 0.25698 0.26051 0.26376 0.27136 0.27628 0.28183 0.29248 0.30085 0.30366 0.31208 0.33313 0.34047 0.35054 0.35795 0.37088 0.37746 0.38250 0.38357 0.40060 0.40274 0.40538 0.43608 0.44081 0.45274 0.47497 0.48717 0.50779 0.50959 0.51110 0.56880 0.58110 0.59274 0.60596 0.61778 0.63009 0.65790 0.66785 0.68679 0.70263 0.70471 0.71718 0.75611 0.77495 0.79170 0.80555 0.80835 0.82825 0.84169 0.86674 0.90006 0.91673 0.93942 0.95058 0.97150 1.00228 1.01903 1.02880 1.03634 1.05797 1.06607 1.07385 1.11904 1.15398 1.16989 1.18831 1.21813 1.28325 1.33452 1.34450 1.40653 1.47931 1.67623 1.68312 1.73085 5.89076 5.91366 5.93336 8.70607 22.26504 22.38866 22.49111 22.49843 22.56463 22.56869 22.58723 22.65909 22.68053 22.76254 31.49956 41.49761 41.53104 41.54386 217.58612 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 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0.24405 0.51273 0.25203 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 O O O N C C C C C C C C C C H H H H H H H H H H -0.056172 -0.281536 -0.299868 -0.253670 -0.455001 0.343262 0.039401 -0.333140 -0.305485 -0.220263 -0.243681 0.217855 0.246571 -0.681469 -0.497036 0.315328 0.275232 0.401901 0.234872 0.235875 0.294274 0.294456 0.246428 0.246627 0.235241 0.00000 -1.26751001e+00 -3.93353563e-02 -8.69742052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2217 -0.1000 -0.2211 3.2308 -84.3856 -90.0857 -95.1472 1.7989 0.4727 -0.0838 5.4872 -0.2129 -5.2744 1.7989 0.4727 -0.0838 -67.2037 112.5571 -40.2208 -71.7375 -16.1888 -14.9043 -4.5070 17.9623 -19.9524 -0.4955 -2777.5964 -2135.3087 -141.4113 152.2697 -111.4606 274.8152 64.2259 -119.2398 57.4110 -818.3553 -513.4945 -421.5243 8.6292 -45.6551 63.5348 0 -1126.6638476 4.581E-9 1.011E-5 4.0796047,-0.1582502,-3.9213545,1.3374408,0.3514228,-0.0622977 C01 [X(C10H10Cl1N1O3)] -1.26751 -0.0393354 -0.0869742 @ -0.000015990 -0.000020248 0.000003583 0.000013209 -0.000002236 -0.000020250 0.000004711 -0.000006652 -0.000005919 -0.000016641 -0.000032780 0.000000579 -0.000003735 -0.000011610 -0.000002747 0.000002155 -0.000005515 0.000004530 0.000005479 0.000015361 -0.000003418 0.000003645 -0.000006383 -0.000001828 -0.000000146 0.000001145 -0.000000634 0.000002789 0.000001808 -0.000000109 -0.000000087 0.000003613 0.000003109 -0.000019692 -0.000003546 0.000021424 0.000029188 0.000040859 -0.000007033 -0.000005552 0.000015945 -0.000006774 -0.000004151 0.000003837 0.000015689 0.000000264 0.000002193 0.000003432 0.000002350 0.000002397 0.000001654 0.000001497 0.000001174 -0.000000321 0.000003173 0.000000351 0.000001399 0.000003686 0.000003042 0.000001352 0.000003068 -0.000009887 0.000003271 -0.000002877 0.000001474 0.000000161 0.000001463 -0.000000820 -0.000004779 -0.000005764 0.000004206 -0.000006466 -0.000002041 0.000002272 0.000000096 217.5648999999999 AuxInfo=1/0/N:15,11,10,9,8,14,7,6,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2s3s7;s4s5;s1s13;s2;s8;s9;s5;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000295954 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.5648999999999 0 1 AuxInfo=1/0/N:15,11,10,9,8,14,7,6,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2s3s7;s4s5;s1s13;s2;s8;s9;s5;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25517.inp" -scrdir="/scratch/" chk=000295954-Freq.chk nprocshared=4 mem=3GB #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 000295954 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000150 0.000042 0.035540 0.007457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.2590560926 178 412 178 59 59 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 0 217.5648999999999 AuxInfo=1/0/N:15,11,10,9,8,14,7,6,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2s3s7;s4s5;s1s13;s2;s8;s9;s5;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.817911 0.000000 3.504280 2.317914 0.000000 4.071118 6.556580 5.025505 0.000000 3.066351 4.278948 2.673051 2.367588 0.000000 4.438722 3.743176 2.966699 2.995028 1.419024 0.000000 5.052927 2.400289 2.446206 4.421319 2.467503 1.441122 0.000000 5.524276 4.864400 4.384678 2.870625 2.484670 1.423341 2.466408 0.000000 6.472238 2.733766 3.697105 5.384099 3.762328 2.471755 1.421335 2.826509 0.000000 6.830566 5.011674 5.163315 4.213805 3.764264 2.455406 2.829771 1.407482 2.431826 0.000000 7.248017 4.137800 4.900892 5.314776 4.275806 2.857006 2.461931 2.458241 1.404895 1.415568 0.000000 4.598165 1.390286 1.268578 5.208792 2.898578 2.544654 1.481991 3.833710 2.508717 4.311542 3.807489 0.000000 2.915053 5.653667 3.890057 1.271054 1.380186 2.507133 3.781613 3.007024 4.974730 4.412557 5.239855 4.268330 0.000000 1.885907 6.425514 4.310281 2.373102 2.499964 3.863356 4.946553 4.531810 6.262224 5.933421 6.686643 5.054259 1.532208 0.000000 6.013045 1.483012 2.700383 7.563763 5.203959 4.972558 3.759274 6.211812 4.216497 6.470367 5.619989 2.431325 6.518184 7.007636 0.000000 5.507725 5.844219 5.059472 2.117749 2.708536 2.169759 3.450963 1.090827 3.917324 2.179703 3.449829 4.709887 2.687278 4.189501 7.130677 0.000000 7.093037 2.321528 3.953613 6.419384 4.626735 3.451452 2.161977 3.919204 1.092876 3.431253 2.177314 2.685188 5.914075 7.108118 3.721741 5.009974 0.000000 2.489175 3.790531 1.808118 3.269297 1.042790 2.079188 2.572109 3.380245 3.987203 4.534317 4.788904 2.418988 2.088739 2.636129 4.477893 3.732684 4.664046 0.000000 7.685018 6.077389 6.240929 4.614472 4.642962 3.440739 3.925426 2.161610 3.426843 1.095679 2.180602 5.407221 5.070397 6.601442 7.545118 2.498634 4.342841 5.497237 0.000000 8.333146 4.760334 5.847213 6.319858 5.370207 3.951411 3.452511 3.449378 2.172970 2.185976 1.094408 4.680891 6.315317 7.774335 6.210313 4.355139 2.516347 5.864592 2.520297 0.000000 2.435257 7.103685 5.007690 2.673294 3.201311 4.487422 5.604270 5.030693 6.882741 6.419665 7.239960 5.745476 2.155815 1.100151 7.673109 4.583998 7.744912 3.380915 7.015278 8.312548 0.000000 2.435905 7.126797 5.030490 2.660922 3.213237 4.499388 5.621554 5.036448 6.899323 6.426934 7.252292 5.767122 2.155305 1.099970 7.698178 4.583310 7.763912 3.398672 7.019138 8.324953 1.799197 0.000000 5.713471 2.131686 2.684981 7.576546 5.233705 5.178432 4.104241 6.470552 4.719239 6.848504 6.102479 2.727149 6.479030 6.829365 1.102591 7.324793 4.334028 4.430117 7.928207 6.752073 7.370723 7.612294 0.000000 5.698704 2.131868 2.677296 7.569917 5.227147 5.174007 4.101569 6.467186 4.719676 6.847184 6.102962 2.723044 6.471982 6.822635 1.102586 7.320665 4.336602 4.422615 7.927160 6.754015 7.582422 7.392325 1.797097 0.000000 7.111683 2.056179 3.767348 8.511314 6.174188 5.783783 4.456209 6.918572 4.602239 6.985315 5.963353 3.307427 7.517040 8.077153 1.098666 7.899333 3.872649 5.513068 8.021360 6.382084 8.739372 8.763642 1.817339 1.817465 0.000000 C10H10ClNO3 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 0 217.5648999999999 AuxInfo=1/0/N:15,11,10,9,8,14,7,6,13,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2s3s7;s4s5;s1s13;s2;s8;s9;s5;s10;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6179720 0.4109971 0.2476239 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= 33240 LenC2= 5892 LenP2D= 19489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.28D-04 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= 173 173 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1126.37831209682 -1126.02623763172 0.352074465100 -1126.52023574651 -0.493998114793 -1126.59442555682 -0.074189810312 -1126.64656900369 -0.052143446865 -1126.66102960150 -0.014460597818 -1126.66343153270 -0.002401931193 -1126.66373788413 -0.000306351429 -1126.66376845340 -0.000030569271 -1126.66377167817 -0.000003224776 -1126.66385323922 -0.000081561044 -1126.66385259969 0.000000639525 -1126.66385355309 -0.000000953394 -1126.66385356223 -0.000000009144 -1126.66385363579 -0.000000073564 -1126.66385363931 -0.000000003512 -1126.66385363944 -0.000000000137 -1126.66385363949 -0.000000000042 -1126.66385363945 0.000000000040 -1126.66385364 19 1.122251216974e+03 -4.763362309611e+03 1.458188182904e+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= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 9.00D-15 1.28D-09 XBig12= 4.18D+02 1.24D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 1.71D+02 2.67D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 8.07D-01 9.19D-02. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 8.05D-04 5.92D-03. 61 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 2.44D-07 5.55D-05. 13 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 2.32D-11 5.44D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 2.95D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.955 0.301 179.202 -0.123 -0.018 61.011 344.803 7.467 363.312 -0.266 -0.055 90.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109.400S 2018-04-18T01:22:18.000+02:00 -100.69906 -18.82202 -18.77636 -18.75735 -14.04898 -10.04604 -10.02600 -9.97847 -9.96978 -9.96126 -9.94247 -9.92549 -9.92535 -9.91910 -9.91418 -9.17771 -7.00352 -6.99005 -6.98932 -1.02454 -0.96968 -0.94487 -0.87629 -0.79474 -0.77635 -0.71958 -0.69735 -0.66769 -0.65081 -0.59233 -0.59144 -0.53639 -0.52861 -0.48993 -0.47799 -0.44644 -0.44022 -0.43604 -0.43548 -0.42574 -0.40231 -0.39590 -0.38650 -0.38545 -0.37743 -0.36286 -0.36011 -0.34362 -0.33093 -0.32778 -0.31478 -0.28664 -0.27329 -0.27143 -0.26012 -0.24846 -0.24536 -0.22091 -0.21518 -0.10055 -0.06454 -0.03620 -0.01646 -0.00732 0.03010 0.07897 0.08378 0.10275 0.10391 0.11854 0.13014 0.13675 0.14328 0.15249 0.16408 0.16825 0.17487 0.17583 0.18551 0.19666 0.20307 0.21429 0.21665 0.23378 0.24645 0.25699 0.26057 0.26382 0.27133 0.27630 0.28183 0.29256 0.30090 0.30367 0.31209 0.33310 0.34048 0.35055 0.35796 0.37088 0.37746 0.38248 0.38356 0.40053 0.40275 0.40534 0.43608 0.44080 0.45277 0.47497 0.48717 0.50778 0.50963 0.51110 0.56880 0.58107 0.59277 0.60596 0.61778 0.63006 0.65786 0.66786 0.68679 0.70262 0.70469 0.71715 0.75612 0.77495 0.79170 0.80554 0.80839 0.82824 0.84169 0.86675 0.90008 0.91672 0.93944 0.95058 0.97149 1.00231 1.01907 1.02881 1.03634 1.05800 1.06607 1.07385 1.11904 1.15400 1.16996 1.18834 1.21813 1.28325 1.33453 1.34452 1.40654 1.47929 1.67624 1.68312 1.73084 5.89072 5.91367 5.93336 8.70608 22.26504 22.38867 22.49111 22.49843 22.56463 22.56869 22.58724 22.65909 22.68053 22.76254 31.49956 41.49762 41.53105 41.54385 217.58612 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 O O O N C C C C C C C C C C H H H H H H H H H H -0.056192 -0.281532 -0.299855 -0.253696 -0.454881 0.343383 0.039489 -0.333340 -0.305615 -0.220333 -0.243612 0.217841 0.246573 -0.681394 -0.497070 0.315323 0.275273 0.401885 0.234880 0.235858 0.294243 0.294441 0.246445 0.246641 0.235246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C C C C C C C -0.056192 -0.281532 -0.299855 -0.253696 -0.052996 0.343383 0.039489 -0.018017 -0.030342 0.014547 -0.007754 0.217841 0.246573 -0.092710 0.231262 0.00000 1.20581124e+00 4.02080106e-01 1.15784965e-02 1.81955464e+02 3.01408271e-01 1.79202228e+02 -1.22757191e-01 -1.80040824e-02 6.10108199e+01 -6.5444 -0.0018 -0.0014 -0.0013 5.3786 5.9606 21.9829 51.2063 75.8831 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 21.7154 51.2038 75.8797 87.5467 97.7019 104.1744 133.7387 152.7173 183.9532 204.6789 278.3107 284.4075 327.1155 370.1225 412.0163 436.8653 450.0770 513.8026 516.9122 577.8461 638.9083 672.4563 680.9268 702.8385 763.1312 775.3531 788.8377 843.9182 901.1733 907.0607 917.4999 944.4512 958.7271 983.9789 1010.9954 1044.9742 1060.9112 1113.8812 1132.8749 1151.2043 1164.1433 1178.5156 1221.0252 1233.6275 1266.4407 1272.2503 1307.9559 1382.5706 1418.8792 1424.6977 1440.1194 1452.5530 1461.9151 1464.3028 1516.3866 1577.6590 1585.0945 1606.2835 1630.5046 3008.4322 3066.2246 3111.8109 3139.0818 3145.2423 3153.4404 3159.6141 3183.5221 3191.8418 3194.9070 6.0660 6.6139 2.9743 8.7894 2.6012 1.5695 2.9850 6.4820 4.6250 5.4749 9.3612 4.6188 4.6233 11.0149 10.7303 3.6906 6.6526 6.4857 3.2976 3.2186 6.2437 6.3571 5.0732 6.5106 2.9073 5.9274 1.6135 6.0435 1.6925 1.3934 8.3204 6.1848 1.1373 1.3673 1.3202 2.5839 3.9447 1.2608 1.8202 1.5179 1.1055 1.0767 3.1580 2.1992 1.2075 2.4602 1.9765 8.3966 1.1031 1.3381 2.1325 1.0493 1.3720 1.6596 2.9412 6.7494 7.4131 4.3060 3.7224 1.0294 1.0567 1.1047 1.0874 1.1086 1.1051 1.0932 1.0959 1.0822 1.0954 0.0017 0.0102 0.0101 0.0397 0.0146 0.0100 0.0315 0.0891 0.0922 0.1351 0.4272 0.2201 0.2915 0.8890 1.0732 0.4150 0.7940 1.0088 0.5191 0.6332 1.5016 1.6937 1.3859 1.8949 0.9976 2.0995 0.5915 2.5360 0.8098 0.6755 4.1267 3.2504 0.6159 0.7800 0.7950 1.6624 2.6159 0.9217 1.3764 1.1852 0.8827 0.8811 2.7740 1.9718 1.1410 2.3462 1.9922 9.4564 1.3085 1.6003 2.6058 1.3044 1.7276 2.0966 3.9847 9.8979 10.9740 6.5458 5.8307 5.4895 5.8532 6.3028 6.3131 6.4613 6.4745 6.4303 6.5441 6.4956 6.5879 0.8371 0.5004 10.1509 0.6270 8.0333 0.1919 0.5218 1.9566 4.7082 12.0619 2.2768 0.0041 22.1125 10.3261 3.3046 0.6627 20.5755 5.0248 9.3589 1.4502 9.1441 0.9501 21.1475 71.8682 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