Gaussian 09 GINC-KIMIK2033 CBGUSER 000097117 EM64L-G09RevD.01 28-Jun-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 204.2034999999999 0 1 AuxInfo=1/0/N:12,15,10,11,13,14,5,6,8,9,3,4,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10s11;s8;s9;s13s14;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15237.inp" -scrdir="/scratch/" chk=000097117.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097117 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 R26 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 4 7 7 5 6 7 8 9 10 16 11 17 13 18 14 19 12 20 12 21 22 15 23 15 24 25 1.7833 1.7778 1.2405 1.395 1.395 1.4541 1.3944 1.3944 1.3949 1.0869 1.3949 1.086 1.3949 1.0872 1.395 1.0872 1.3947 1.0861 1.3948 1.0861 1.0861 1.3948 1.086 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 8 3 3 10 3 3 11 1 1 2 4 4 13 4 4 14 5 5 12 6 6 12 10 10 11 8 8 15 9 9 15 13 13 14 1 3 3 3 4 4 4 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 15 15 15 7 6 7 7 8 9 9 10 16 16 11 17 17 2 3 3 13 18 18 14 19 19 12 20 20 12 21 21 11 22 22 15 23 23 15 24 24 14 25 25 102.3842 119.9938 120.0023 120.0039 119.964 119.9648 120.0712 120.0008 121.0395 118.9593 119.9956 122.4699 117.5123 120.1329 118.3276 121.4957 119.9689 121.2091 118.8216 119.9546 121.0774 118.9681 120.0004 120.0026 119.9971 120.005 120.0346 119.9593 120.0044 119.9907 120.0048 119.9983 120.0086 119.9931 120.0035 120.007 119.9895 120.0035 119.9958 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 6 6 7 7 5 5 7 7 5 5 6 6 1 1 9 9 1 1 8 8 3 3 16 16 3 3 17 17 4 4 18 18 4 4 19 19 5 5 20 20 6 6 21 21 8 8 23 23 9 9 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 9 2 3 10 16 10 16 11 17 11 17 1 2 1 2 13 18 13 18 14 19 14 19 12 20 12 20 12 21 12 21 15 23 15 23 15 24 15 24 11 22 11 22 10 22 10 22 14 25 14 25 13 25 13 25 -59.9948 119.985 -32.3748 149.9978 0.0034 179.761 179.991 -0.2515 0.0035 178.2461 -179.984 -1.7414 147.5881 -30.0053 -32.4243 149.9822 179.9993 -0.2271 0.0195 179.7931 -179.9847 -0.0176 -0.0049 179.9622 -0.007 179.961 -179.7696 0.1984 -0.007 179.5974 -178.3353 1.2691 -0.0233 179.9499 -179.8023 0.171 -0.0059 179.9926 -179.9737 0.0248 0.0035 -179.9097 -179.9644 0.1224 0.0034 179.9166 -179.6012 0.312 0.0126 -179.9975 -179.9607 0.0293 0.002 -179.9879 -179.9965 0.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 5836 LenP2D= 19267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.51D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00803 0.01371 0.01924 0.01981 0.02075 0.02151 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02164 0.02167 0.02180 0.02206 0.02226 0.05349 0.14298 0.15680 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16029 0.16117 0.16781 0.21403 0.22001 0.22017 0.22053 0.22080 0.23561 0.24200 0.25109 0.25955 0.26895 0.30069 0.34015 0.35145 0.35174 0.35262 0.35268 0.35272 0.35272 0.35273 0.35330 0.35418 0.35991 0.39335 0.42253 0.42275 0.42603 0.43058 0.46188 0.46439 0.46487 0.46500 0.46549 0.46758 0.47156 0.51768 0.83990 RFO step: Lambda=-3.37028814D-08. 1 2 3 0.00247808 0.00000253 0.00000000 0.00000154 0.00000004 0.00000004 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 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 3.47950 3.57716 2.36182 2.68880 2.68384 2.82494 2.67041 2.67205 2.66232 2.06894 2.66481 2.06955 2.67045 2.06607 2.67199 2.06895 2.67493 2.06978 2.67412 2.06946 2.07052 2.67313 2.07004 2.67221 2.07014 2.07043 1.77361 2.08541 2.04552 2.15226 2.11665 2.05709 2.10829 2.09838 2.06851 2.11630 2.09584 2.10088 2.08647 2.12753 1.99109 2.16451 2.08240 2.09876 2.10199 2.08524 2.09422 2.10371 2.09525 2.09247 2.09546 2.09798 2.09075 2.09446 2.09352 2.09542 2.09425 2.10105 2.08471 2.09742 2.09738 2.08669 2.09908 2.09192 2.09580 2.09546 -1.00303 2.18974 0.06350 -3.08817 0.00108 -3.14124 3.14155 -0.00077 0.00121 -3.13932 -3.13918 0.00347 3.14002 -0.01189 -0.00275 3.12853 -3.09214 0.05955 -0.00322 -3.13471 3.08272 -0.06410 -0.00794 3.12842 -0.00234 3.14003 3.14001 -0.00081 -0.00226 3.14083 3.13829 -0.00181 0.01095 -3.13412 -3.14077 -0.00265 0.01147 -3.13800 -3.12486 0.00886 0.00129 -3.14076 -3.14107 0.00006 0.00101 -3.14012 3.14110 -0.00003 -0.00746 3.13571 3.13763 -0.00239 -0.00386 3.13617 -3.13752 0.00251 -0.00001 0.00007 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00020 0.00015 -0.00008 0.00000 -0.00002 0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00004 -0.00005 0.00001 -0.00008 -0.00001 0.00009 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00006 0.00003 -0.00007 0.00004 -0.00006 -0.00001 0.00006 -0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00012 0.00001 0.00041 0.00014 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00013 0.00003 0.00015 0.00110 0.00083 0.00108 0.00080 -0.00012 -0.00011 -0.00002 0.00000 0.00012 0.00012 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00012 -0.00014 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00008 0.00031 -0.00003 -0.00004 -0.00001 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00005 -0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00013 -0.00013 0.00002 0.00006 -0.00008 -0.00018 0.00013 0.00004 0.00001 0.00008 -0.00008 0.00003 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00008 0.00006 0.00052 0.00021 -0.00020 -0.00023 -0.00004 -0.00007 0.00022 0.00032 0.00006 0.00015 0.00247 0.00216 0.00264 0.00232 0.00003 -0.00007 0.00005 -0.00005 -0.00006 0.00000 -0.00009 -0.00002 0.00007 0.00013 0.00010 0.00016 -0.00012 0.00012 -0.00022 0.00003 0.00001 -0.00005 0.00010 0.00005 0.00007 0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00003 -0.00009 0.00000 0.00006 -0.00025 -0.00019 -0.00002 0.00004 0.00003 0.00009 -0.00002 -0.00008 0.00001 -0.00005 0.00012 0.00046 -0.00011 -0.00005 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00013 0.00003 0.00001 -0.00004 -0.00003 -0.00003 0.00007 -0.00001 0.00013 -0.00011 0.00000 0.00002 -0.00002 -0.00014 0.00005 0.00008 -0.00005 0.00007 -0.00002 -0.00002 0.00006 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00019 0.00007 0.00093 0.00035 -0.00019 -0.00024 -0.00006 -0.00010 0.00023 0.00045 0.00008 0.00031 0.00358 0.00298 0.00372 0.00312 -0.00009 -0.00018 0.00003 -0.00005 0.00006 0.00012 -0.00006 0.00000 0.00005 0.00011 0.00009 0.00015 -0.00012 0.00011 -0.00034 -0.00011 0.00001 -0.00003 0.00010 0.00006 0.00005 0.00004 -0.00001 -0.00003 0.00006 -0.00002 0.00000 -0.00008 -0.00003 0.00006 -0.00025 -0.00017 -0.00002 0.00005 0.00002 0.00009 -0.00001 -0.00008 0.00001 -0.00006 3.47962 3.57762 2.36171 2.68875 2.68382 2.82491 2.67038 2.67201 2.66233 2.06893 2.66482 2.06952 2.67045 2.06605 2.67200 2.06894 2.67493 2.06977 2.67409 2.06946 2.07052 2.67313 2.07004 2.67220 2.07013 2.07043 1.77348 2.08543 2.04553 2.15222 2.11661 2.05707 2.10836 2.09836 2.06864 2.11618 2.09584 2.10090 2.08645 2.12739 1.99115 2.16460 2.08235 2.09883 2.10197 2.08522 2.09428 2.10368 2.09525 2.09249 2.09545 2.09795 2.09078 2.09445 2.09354 2.09541 2.09424 2.10106 2.08476 2.09736 2.09736 2.08672 2.09907 2.09194 2.09576 2.09548 -1.00284 2.18981 0.06443 -3.08782 0.00089 -3.14148 3.14149 -0.00088 0.00144 -3.13887 -3.13910 0.00378 -3.13959 -0.00891 0.00097 3.13165 -3.09223 0.05938 -0.00319 -3.13477 3.08278 -0.06398 -0.00801 3.12841 -0.00229 3.14014 3.14010 -0.00066 -0.00238 3.14094 3.13795 -0.00192 0.01096 -3.13415 -3.14067 -0.00259 0.01152 -3.13796 -3.12487 0.00883 0.00135 -3.14078 -3.14107 -0.00002 0.00098 -3.14006 3.14085 -0.00020 -0.00748 3.13575 3.13765 -0.00230 -0.00387 3.13609 -3.13751 0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.008784 0.002478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.497302e-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 R26 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 4 7 7 5 6 7 8 9 10 16 11 17 13 18 14 19 12 20 12 21 22 15 23 15 24 25 1.8413 1.893 1.2498 1.4229 1.4202 1.4949 1.4131 1.414 1.4088 1.0948 1.4102 1.0952 1.4131 1.0933 1.414 1.0948 1.4155 1.0953 1.4151 1.0951 1.0957 1.4146 1.0954 1.4141 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 1 1 8 3 3 10 3 3 11 1 1 2 4 4 13 4 4 14 5 5 12 6 6 12 10 10 11 8 8 15 9 9 15 13 13 14 1 3 3 3 4 4 4 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 15 15 15 7 6 7 7 8 9 9 10 16 16 11 17 17 2 3 3 13 18 18 14 19 19 12 20 20 12 21 21 11 22 22 15 23 23 15 24 24 14 25 25 101.6205 119.4851 117.1996 123.3153 121.2749 117.8629 120.7963 120.2281 118.5171 121.2548 120.0827 120.3715 119.5457 121.8987 114.0813 124.0173 119.3126 120.2498 120.435 119.4754 119.9901 120.5338 120.0492 119.8899 120.0609 120.2052 119.7911 120.0037 119.9496 120.0586 119.9918 120.3814 119.4452 120.1731 120.1712 119.5587 120.2686 119.8582 120.0805 120.0612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 6 6 7 7 5 5 7 7 5 5 6 6 1 1 9 9 1 1 8 8 3 3 16 16 3 3 17 17 4 4 18 18 4 4 19 19 5 5 20 20 6 6 21 21 8 8 23 23 9 9 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 8 9 2 3 10 16 10 16 11 17 11 17 1 2 1 2 13 18 13 18 14 19 14 19 12 20 12 20 12 21 12 21 15 23 15 23 15 24 15 24 11 22 11 22 10 22 10 22 14 25 14 25 13 25 13 -57.4694 125.463 3.6383 -176.9389 0.0622 -179.9798 179.9976 -0.0444 0.0695 -179.87 -179.8618 0.1988 -180.0901 -0.6813 -0.1574 179.2514 -177.1665 3.4122 -0.1846 -179.6059 176.6271 -3.6727 -0.4552 179.245 -0.1338 179.9103 179.9093 -0.0466 -0.1294 179.9564 179.8105 -0.1036 0.6271 -179.5718 -179.9526 -0.1516 0.6572 -179.7941 -179.0414 0.5074 0.074 -179.9524 -179.9702 0.0033 0.0578 -179.9157 179.9718 -0.0017 -0.4273 179.6627 179.7731 -0.1369 -0.2209 179.6891 -179.7664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.2034999999999 AuxInfo=1/0/N:12,15,10,11,13,14,5,6,8,9,3,4,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10s11;s8;s9;s13s14;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.629377 0.000000 2.779976 2.353261 0.000000 1.783329 2.962028 4.081380 0.000000 4.008969 2.864163 1.395001 5.240372 0.000000 3.112605 3.553789 1.394982 4.513116 2.416120 0.000000 1.777814 1.240484 1.454079 2.775027 2.467581 2.467584 0.000000 2.758351 3.289457 4.400798 1.394383 5.552648 4.719115 3.249941 0.000000 2.758416 3.814480 5.224411 1.394448 6.273589 5.760285 3.841518 2.416065 0.000000 5.135561 4.237895 2.416155 6.478732 1.394924 2.789839 3.746651 6.722948 7.570027 0.000000 4.471092 4.731225 2.416042 5.905976 2.789701 1.394884 3.746572 6.052751 7.150394 2.415882 0.000000 5.322851 5.004918 2.789808 6.758878 2.415906 2.416032 4.243887 6.935335 7.949156 1.394719 1.394839 0.000000 4.058618 4.318734 5.720777 2.415190 6.790910 6.082713 4.526524 1.394875 2.789890 7.985963 7.393099 8.248934 0.000000 4.058698 4.730714 6.376055 2.415188 7.391972 6.921724 4.968280 2.789687 1.395010 8.711012 8.315670 9.117820 2.415936 0.000000 4.572100 4.942654 6.585557 2.788771 7.617051 7.058220 5.248735 2.415900 2.416126 8.894694 8.421042 9.249926 1.394790 1.394843 0.000000 4.347941 2.645386 2.165891 5.384479 1.086924 3.408027 2.702517 5.745164 6.263199 2.143699 3.876491 3.393763 6.875569 7.313851 7.583823 0.000000 2.773545 3.880870 2.179932 4.064870 3.416127 1.086031 2.726999 4.220917 5.338636 3.874874 2.127143 3.382613 5.576653 6.464089 6.563725 4.330211 0.000000 2.914088 3.261792 3.930198 2.167345 5.095161 4.080527 3.066379 1.087209 3.409098 6.138224 5.326110 6.235406 2.142400 3.876727 3.393078 5.425261 3.580886 0.000000 2.911796 4.156411 5.439376 2.166008 6.415500 6.011006 4.108012 3.408213 1.087187 7.698910 7.365245 8.112706 3.876948 2.144087 3.394280 6.364285 5.648905 4.319809 0.000000 6.089259 4.924014 3.400426 7.388901 2.154213 3.875957 4.619738 7.637822 8.420641 1.086118 3.400110 2.153971 8.855119 9.538469 9.733137 2.464325 4.960910 7.076475 8.514163 0.000000 5.073743 5.666733 3.400510 6.479606 3.875772 2.154490 4.619989 6.564603 7.741875 3.399798 1.086085 2.153649 7.885046 8.889162 8.951786 4.962551 2.440373 5.787510 7.973848 4.296603 0.000000 6.369147 6.070637 3.875869 7.822471 3.400058 3.400249 5.329947 7.968039 9.020745 2.153855 2.154113 1.086061 9.273479 10.192214 10.304920 4.287682 4.272725 7.225451 9.172458 2.480608 2.480327 0.000000 4.912526 4.945849 6.249394 3.399511 7.277495 6.534315 5.189716 2.154176 3.875939 8.396981 7.761689 8.610969 1.086049 3.400070 2.153935 7.390608 6.026645 2.462197 4.962986 9.249396 8.200956 9.592247 0.000000 4.912784 5.575848 7.290605 3.399642 8.253605 7.880637 5.864516 3.875844 2.154370 9.593711 9.274769 10.049233 3.400139 1.086157 2.154034 8.104241 7.438264 4.962869 2.464774 10.387679 9.859799 11.127406 4.296923 0.000000 5.658145 5.893710 7.614503 3.874816 8.609803 8.092934 6.283908 3.400070 3.400315 9.888816 9.442178 10.261567 2.153961 2.154060 1.086045 8.534105 7.591673 4.286636 4.288265 10.703937 9.959863 11.310372 2.480656 2.480783 0.000000 1.7588798 0.2494633 0.2466577 -9.91995 -9.91915 -9.91891 -9.91701 -9.91660 -9.91198 -9.91157 -9.90918 -9.90902 -9.90821 -7.70151 -5.72420 -5.71815 -5.71171 -0.97272 -0.80556 -0.80053 -0.74359 -0.71250 -0.69631 -0.68846 -0.66242 -0.59343 -0.56564 -0.55772 -0.54524 -0.51342 -0.48209 -0.45513 -0.43442 -0.42106 -0.41730 -0.40512 -0.40221 -0.39207 -0.38917 -0.38389 -0.36343 -0.35180 -0.33653 -0.33145 -0.32629 -0.31647 -0.31245 -0.29805 -0.25214 -0.24609 -0.24421 -0.23541 -0.22130 -0.20402 -0.09459 -0.05126 -0.04569 -0.04069 -0.01504 0.03599 0.05553 0.09481 0.09747 0.11173 0.11678 0.12420 0.13080 0.13308 0.13354 0.14019 0.15166 0.15427 0.16334 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09660 -18.75970 -10.00084 -9.93826 -9.92868 -9.91995 -9.91915 -9.91891 -9.91701 -9.91660 -9.91198 -9.91157 -9.90918 -9.90902 -9.90821 -7.70151 -5.72420 -5.71815 -5.71171 -0.97272 -0.80556 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3.445818 4.986245 5.149346 0.000000 2.903542 4.571183 5.351912 2.178454 6.534319 5.601642 4.239977 3.447082 1.094839 7.695379 6.923754 7.866745 3.923707 2.184240 3.446192 6.681772 4.997513 4.347721 0.000000 6.292117 4.916129 3.447039 7.555213 2.173112 3.926498 4.663381 7.824593 8.573479 1.095281 3.443667 2.180953 9.052291 9.711130 9.927168 2.522744 5.021618 7.258855 8.619346 0.000000 5.060810 5.844764 3.443504 6.883453 3.922564 2.173094 4.734800 7.671957 7.686180 3.443191 1.095113 2.179810 9.067087 9.081226 9.699030 5.017171 2.494296 7.347376 7.367743 4.348779 0.000000 6.487986 6.173335 3.929649 8.135171 3.439061 3.440863 5.422971 8.686189 9.066839 2.181251 2.180144 1.095671 10.047507 10.381568 10.825050 4.355493 4.340147 8.197579 8.890117 2.512967 2.510399 0.000000 5.015792 4.682673 6.752878 3.430292 7.435938 7.659928 5.311090 2.172292 3.924361 8.815757 9.005191 9.522273 1.095420 3.442065 2.181414 7.018586 7.466977 2.505495 5.019079 9.455213 9.767376 10.602291 0.000000 4.970322 5.950760 7.404540 3.434007 8.434026 7.895656 6.062345 3.928755 2.174297 9.724736 9.263877 10.098448 3.442836 1.095473 2.182039 8.326433 7.367887 5.022057 2.510631 10.552089 9.789222 11.158240 4.350829 0.000000 5.755381 5.995287 7.959873 3.916069 8.801787 8.721698 6.473450 3.445342 3.443758 10.191830 10.123650 10.791271 2.180591 2.179943 1.095626 8.465098 8.352513 4.350497 4.352217 10.906163 10.793460 11.886225 2.514281 2.515077 0.000000 1.8550480 0.2372369 0.2196935 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5771 LenP2D= 18908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -973.499572790699 -973.233204057627 0.266368733072 -973.672535943152 -0.439331885525 -973.756355009267 -0.083819066115 -973.798656847885 -0.042301838618 -973.802624734512 -0.003967886627 -973.803629976547 -0.001005242035 -973.803666897917 -0.000036921370 -973.803674438913 -0.000007540996 -973.803746116730 -0.000071677817 -973.803744543420 0.000001573310 -973.803746537357 -0.000001993937 -973.803746481419 0.000000055938 -973.803746575674 -0.000000094255 -973.803746577954 -0.000000002280 -973.803746577989 -0.000000000035 -973.803746577994 -0.000000000006 -973.803746578 17 9.707683296256e+02 -4.225382429522e+03 1.311113083975e+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= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. -4.20917545e-01 -6.44923425e-01 -4.08991896e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005529458 -0.029791820 0.039744235 0.010280968 0.021794213 -0.019994146 0.003646957 -0.009129443 0.011525269 0.004005141 0.006671592 -0.003108347 -0.007227392 0.016107129 -0.005762387 -0.004577453 -0.017990242 0.003924902 -0.000465477 0.018838286 -0.016621875 -0.005921634 -0.008221175 -0.009843025 0.001239225 0.006141676 0.013004033 -0.004166705 0.008960671 -0.003147474 -0.003137139 -0.009698507 0.001043577 -0.012832439 -0.004802791 -0.000188746 0.000918423 -0.004275334 -0.008230815 0.008809515 0.002640602 0.004068878 0.012349323 0.000796048 -0.005354354 0.005611450 0.003814770 -0.000542600 0.007965310 -0.000064114 0.002175586 -0.005799194 -0.001697266 -0.000990681 -0.003526978 0.002581155 0.004262685 -0.003947148 0.004560969 -0.001353564 -0.001548570 -0.006003318 0.000985544 -0.006500790 -0.001714922 -0.000258500 0.000110249 -0.002887649 -0.005632071 0.004303095 0.003080800 0.003282854 0.005940719 0.000288669 -0.002988979 0.039744235 0.009471028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.821710071206 -973.821836589467 -0.000126518261 -973.821834084255 0.000002505212 -973.821837426054 -0.000003341798 -973.821981697482 -0.000144271429 -973.821981339318 0.000000358164 -973.821981795221 -0.000000455904 -973.821981898853 -0.000000103631 -973.821981950071 -0.000000051218 -973.821981951437 -0.000000001366 -973.821981951639 -0.000000000202 -973.821981951635 0.000000000004 -973.821981952 12 9.697515756306e+02 -4.180128926872e+03 1.289118715632e+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= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099059 -18.774024 -10.014696 -9.942334 -9.939007 -9.928033 -9.927697 -9.924656 -9.924280 -9.923677 -9.915159 -9.913034 -9.912595 -9.911786 -9.911392 -7.700610 -5.723343 -5.718060 -5.711259 -0.973492 -0.796709 -0.786898 -0.725470 -0.704799 -0.693464 -0.681100 -0.650753 -0.588659 -0.564120 -0.552094 -0.537108 -0.508999 -0.471663 -0.456791 -0.431420 -0.415904 -0.409248 -0.404187 -0.397835 -0.391307 -0.382223 -0.379109 -0.374186 -0.350068 -0.333170 -0.331199 -0.326793 -0.316089 -0.309970 -0.295876 -0.250738 -0.246043 -0.243770 -0.232934 -0.221385 -0.210069 -0.101753 -0.054389 -0.048601 -0.041619 -0.011596 0.007516 0.020968 0.092354 0.093808 0.097412 0.112877 0.118908 0.126279 0.130239 0.137727 0.145018 0.151218 0.153800 0.158955 0.190024 0.196417 0.212176 0.213458 0.218626 0.246420 0.253378 0.256696 0.265904 0.268033 0.279384 0.283906 0.298218 0.307726 0.320751 0.324409 0.334705 0.340135 0.344430 0.352255 0.355661 0.357691 0.370256 0.370837 0.374028 0.380552 0.384663 0.396710 0.399744 0.403914 0.407915 0.410996 0.413056 0.424712 0.429655 0.447161 0.449037 0.457246 0.472223 0.486072 0.500451 0.533783 0.539868 0.571080 0.584277 0.592802 0.599058 0.609229 0.612736 0.614245 0.631903 0.651043 0.663746 0.697630 0.708712 0.736327 0.755990 0.770813 0.800421 0.825353 0.860166 0.895254 0.901967 0.910831 0.928566 0.950355 0.962163 0.981383 0.999173 1.015045 1.024966 1.040110 1.112012 1.113781 1.128075 1.163416 1.183555 1.240388 1.270066 1.299839 1.311408 1.464805 1.477300 1.660343 5.132055 5.168268 5.308023 7.478422 22.256425 22.298490 22.484234 22.521646 22.536846 22.546383 22.578288 22.629963 22.650712 22.656652 22.662962 22.755919 22.766241 41.527110 191.740638 121.095874 29.116564 15.955856 15.956094 15.954154 15.954523 15.956133 15.955578 15.954758 15.955789 15.955274 15.955131 15.956244 15.956175 15.956174 18.392055 17.452187 17.460803 17.470703 2.662512 1.519592 1.539519 1.864217 1.671666 1.622069 1.614715 1.908410 1.661727 1.473756 1.466962 1.561504 1.388087 1.134649 1.377175 1.448319 1.520031 1.358498 1.457297 1.617609 1.204624 1.240327 1.645413 1.448956 1.516302 1.236147 1.359697 1.243436 1.421269 1.360494 1.748525 1.493830 1.317834 1.221026 1.336955 2.110786 1.691781 1.762908 1.394514 1.536670 1.399017 1.801142 2.068827 2.515867 1.641585 1.441980 1.650503 1.290046 1.148176 1.241975 1.165403 1.185786 1.309052 1.295299 1.323813 1.463551 1.294580 1.305843 1.228256 0.939241 1.071928 1.412297 1.328316 1.370000 1.444723 1.207538 1.726484 1.374692 1.592913 1.336156 1.383887 1.476090 1.422893 1.878048 1.798001 1.432478 1.651957 1.622298 1.617134 1.556155 1.558605 1.403602 1.883007 1.773961 1.811996 1.834164 1.769667 1.958408 2.141235 2.098882 2.248146 1.746684 1.897843 2.044681 1.590567 1.721479 2.170378 2.537959 2.524933 2.313489 2.215723 2.247532 2.309848 3.080030 2.662114 2.999940 2.112228 2.040456 2.234285 2.763977 2.430284 2.646912 2.552073 2.646760 2.774110 2.409688 2.686517 2.894394 2.903781 2.966915 2.892242 2.973140 2.932741 2.956298 2.943220 3.141161 3.072713 3.035165 2.786972 2.656594 2.786671 2.642086 2.646605 2.656615 2.715899 2.730884 2.701563 2.892425 2.897928 5.134062 13.851165 13.858889 13.881979 29.793663 57.411077 57.406907 57.409423 57.406782 57.405770 57.406506 57.401307 57.392914 57.390813 57.393805 57.396298 57.380445 57.381407 105.844380 495.306576 9.697515756306D+02 PT1733.100S 2017-06-28T18:14:09.000+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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.232139 -0.145922 0.430052 -0.149859 -0.374848 -0.351529 -0.307032 -0.189937 -0.261144 -0.223409 -0.231465 -0.227026 -0.225528 -0.209968 -0.233907 0.274396 0.264135 0.247083 0.254867 0.240555 0.238599 0.240193 0.236008 0.236763 0.236785 0.00000 -9.92803 -9.92770 -9.92466 -9.92428 -9.92368 -9.91516 -9.91303 -9.91260 -9.91179 -9.91139 -7.70061 -5.72334 -5.71806 -5.71126 -0.97349 -0.79671 -0.78690 -0.72547 -0.70480 -0.69346 -0.68110 -0.65075 -0.58866 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22730 0.97844 1.00696 1.07793 0.87041 1.78970 1.80133 1.80398 0.21176 0.21072 0.21009 0.59338 0.73136 0.76836 0.33821 0.73661 0.77842 1.13255 0.85911 0.97956 0.86225 1.27213 1.05277 1.03954 0.37808 0.28869 0.29275 1.17437 0.81392 0.75581 0.43316 0.87796 0.86930 0.85528 -0.19142 -0.01919 0.02508 1.17445 0.81405 0.74758 0.58809 0.82029 0.81320 0.93312 0.01878 0.21331 -0.00516 1.17441 0.81402 0.75705 0.55544 0.92203 0.84929 0.82908 0.06909 0.18373 0.19478 1.17440 0.81401 0.75502 0.56421 0.93406 0.84693 0.82524 0.05104 0.16830 0.17188 1.17469 0.81376 0.78005 0.61132 0.90366 0.77234 0.76809 0.09237 0.16411 0.16408 1.17442 0.81408 0.75956 0.51134 0.91540 0.76868 0.91948 0.02920 0.21793 0.07930 1.17442 0.81408 0.75681 0.52969 0.90028 0.76704 0.93744 -0.02028 0.21167 0.19350 1.17441 0.81415 0.75616 0.52656 0.92455 0.85096 0.83069 0.03204 0.15104 0.15919 1.17441 0.81413 0.75539 0.52668 0.91400 0.85521 0.83709 -0.00665 0.17058 0.19079 1.17445 0.81415 0.76040 0.52743 0.94401 0.83295 0.81457 0.14690 0.08881 0.11714 1.17442 0.81416 0.75714 0.51941 0.89757 0.76694 0.93824 0.00017 0.22332 0.13307 1.17442 0.81417 0.75737 0.51092 0.90581 0.76981 0.92674 0.06260 0.23477 0.05186 1.17443 0.81418 0.75710 0.52653 0.92464 0.76550 0.90990 0.14685 0.23336 -0.02267 0.51035 0.21513 0.51359 0.23527 0.51390 0.22773 0.51393 0.23443 0.51494 0.24919 0.51500 0.25066 0.51504 0.24946 0.51529 0.25426 0.51538 0.25423 0.51549 0.25387 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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.123974 -0.157437 0.405743 -0.117705 -0.348930 -0.305081 -0.244484 -0.189386 -0.264646 -0.219755 -0.231615 -0.220802 -0.224431 -0.208481 -0.229820 0.274516 0.251135 0.258371 0.251642 0.235878 0.234339 0.235499 0.230446 0.230387 0.230645 0.00000 -5.77902829e-01 -2.15795439e-01 2.56178920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4689 -0.5485 0.6511 1.6978 -67.9537 -97.8024 -89.2971 2.1438 -0.8638 -1.5477 17.0640 -12.7847 -4.2793 2.1438 -0.8638 -1.5477 -37.7740 49.2192 5.7185 -22.8006 33.1553 3.1662 14.0089 11.8594 6.0973 20.0994 -4789.8207 -400.6252 -529.1314 91.1868 38.1597 -3.2835 85.6631 64.6559 97.6202 -1049.5128 -962.7719 -153.8794 -33.3255 23.7060 4.0220 0 -973.821982 9.261E-9 2.204E-5 12.6866564,-9.505076,-3.1815804,1.5938989,-0.6422052,-1.1506807 C01 [X(C13H10O1S1)] -0.5779028 -0.2157954 0.2561789 @ 0.000057730 -0.000046067 0.000037677 -0.000002230 -0.000041089 0.000039165 -0.000008135 0.000016526 -0.000026640 0.000011286 -0.000006341 -0.000017318 0.000048152 -0.000030737 0.000022496 0.000032347 0.000008173 -0.000005429 -0.000076137 0.000082073 -0.000049047 -0.000021886 0.000012974 0.000022573 -0.000019968 -0.000003850 -0.000017209 -0.000005920 0.000012964 0.000005200 -0.000013236 -0.000017332 -0.000007180 0.000009746 -0.000007382 0.000007687 -0.000007735 0.000007198 -0.000008796 0.000000824 -0.000002576 0.000009370 0.000003583 -0.000004239 -0.000001030 -0.000025455 0.000014205 0.000007177 -0.000007442 -0.000000168 -0.000004074 0.000009134 0.000005399 -0.000011601 0.000011402 -0.000005655 -0.000000813 0.000001018 -0.000002871 0.000008137 0.000001909 -0.000000539 -0.000001542 0.000002249 -0.000003294 0.000003973 0.000003492 0.000010833 0.000000362 -0.000000070 -0.000005448 -0.000007261 -0.000004658 0.000007241 -0.000005876 204.2034999999999 AuxInfo=1/0/N:12,15,10,11,13,14,5,6,8,9,3,4,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10s11;s8;s9;s13s14;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000097117 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.2034999999999 0 1 AuxInfo=1/0/N:12,15,10,11,13,14,5,6,8,9,3,4,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10s11;s8;s9;s13s14;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5854.inp" -scrdir="/scratch/" chk=000097117-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 000097117 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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| 0.000101 0.000035 0.090738 0.034610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.207703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.4366138423 178 412 178 56 56 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 0 204.2034999999999 AuxInfo=1/0/N:12,15,10,11,13,14,5,6,8,9,3,4,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10s11;s8;s9;s13s14;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765075 0.000000 2.850831 2.426363 0.000000 1.841273 3.018325 4.276678 0.000000 4.180312 2.853754 1.422851 5.382381 0.000000 3.095050 3.712959 1.420227 4.846080 2.455766 0.000000 1.892951 1.249823 1.494893 2.894424 2.490720 2.565920 0.000000 2.844075 3.062444 4.796585 1.413120 5.695883 5.576972 3.350691 0.000000 2.797000 4.114171 5.306887 1.413988 6.426882 5.756813 4.000505 2.458111 0.000000 5.302361 4.262224 2.455140 6.678568 1.408841 2.831218 3.796465 7.050752 7.690247 0.000000 4.498305 4.878088 2.452212 6.255667 2.827452 1.410158 3.845724 6.955274 7.141777 2.450745 0.000000 5.433443 5.100745 2.833979 7.051649 2.446572 2.449255 4.327428 7.597560 8.002403 1.415514 1.415081 0.000000 4.151768 4.179721 6.138370 2.439092 6.953281 6.963447 4.662291 1.413139 2.828958 8.336760 8.345493 8.955726 0.000000 4.121643 5.006240 6.548332 2.442570 7.567780 7.110893 5.152830 2.833290 1.413954 8.888059 8.504179 9.304912 2.447916 0.000000 4.659967 5.034636 6.903692 2.820443 7.798295 7.633250 5.425498 2.453553 2.451250 9.176196 9.037326 9.731091 1.414561 1.414070 0.000000 4.526739 2.499938 2.170393 5.390216 1.094833 3.438934 2.654427 5.503466 6.443739 2.187252 3.922069 3.447284 6.637956 7.440684 7.526650 0.000000 2.599441 4.057316 2.188430 4.438108 3.452402 1.095158 2.811534 5.320527 5.240973 3.926343 2.170485 3.438105 6.692645 6.631425 7.257152 4.346481 0.000000 2.987708 2.755831 4.426266 2.179193 5.206691 5.276514 3.094813 1.093315 3.447602 6.530681 6.585943 7.128799 2.181188 3.926598 3.445818 4.986245 5.149346 0.000000 2.903542 4.571183 5.351911 2.178454 6.534318 5.601641 4.239977 3.447083 1.094839 7.695379 6.923754 7.866745 3.923708 2.184240 3.446192 6.681772 4.997512 4.347722 0.000000 6.292117 4.916130 3.447040 7.555214 2.173113 3.926499 4.663381 7.824593 8.573480 1.095281 3.443667 2.180953 9.052292 9.711130 9.927169 2.522744 5.021619 7.258855 8.619347 0.000000 5.060810 5.844765 3.443503 6.883453 3.922564 2.173094 4.734800 7.671958 7.686180 3.443191 1.095113 2.179810 9.067087 9.081226 9.699029 5.017170 2.494296 7.347376 7.367743 4.348779 0.000000 6.487985 6.173335 3.929648 8.135171 3.439061 3.440863 5.422970 8.686189 9.066838 2.181252 2.180144 1.095670 10.047507 10.381567 10.825049 4.355492 4.340147 8.197579 8.890116 2.512967 2.510398 0.000000 5.015792 4.682673 6.752878 3.430292 7.435938 7.659928 5.311091 2.172292 3.924361 8.815757 9.005192 9.522274 1.095419 3.442064 2.181414 7.018587 7.466977 2.505495 5.019079 9.455213 9.767376 10.602291 0.000000 4.970322 5.950760 7.404540 3.434007 8.434026 7.895656 6.062346 3.928756 2.174297 9.724737 9.263878 10.098449 3.442837 1.095474 2.182039 8.326433 7.367887 5.022058 2.510631 10.552089 9.789222 11.158239 4.350829 0.000000 5.755382 5.995287 7.959874 3.916069 8.801787 8.721698 6.473451 3.445342 3.443759 10.191830 10.123651 10.791272 2.180592 2.179943 1.095626 8.465098 8.352513 4.350497 4.352217 10.906164 10.793460 11.886224 2.514280 2.515077 0.000000 C13H10OS 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 0 204.2034999999999 AuxInfo=1/0/N:12,15,10,11,13,14,5,6,8,9,3,4,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10s11;s8;s9;s13s14;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8550477 0.2372368 0.2196935 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= 5771 LenP2D= 18908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -973.533310896828 -973.197879675557 0.335431221271 -973.636949968498 -0.439070292940 -973.804489909077 -0.167539940579 -973.812634055166 -0.008144146089 -973.820817906574 -0.008183851408 -973.821782358737 -0.000964452163 -973.821832889364 -0.000050530627 -973.821857110542 -0.000024221177 -973.821858010793 -0.000000900252 -973.821966345590 -0.000108334796 -973.821966093987 0.000000251603 -973.821966429448 -0.000000335461 -973.821966533825 -0.000000104377 -973.821966557541 -0.000000023716 -973.821966558058 -0.000000000517 -973.821966558135 -0.000000000077 -973.821966558129 0.000000000006 -973.821966558 18 9.697515369520e+02 -4.180128830186e+03 1.289118712834e+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=129781524. 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= 8.76D-15 1.28D-09 XBig12= 5.58D+02 9.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 1.87D+02 2.47D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 9.55D-01 1.24D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 7.71D-04 2.71D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 1.57D-07 3.58D-05. 12 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 1.63D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 2.75D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.073 3.572 143.045 5.677 -3.098 81.774 449.424 12.465 348.426 16.314 2.289 146.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.600S 2017-06-28T18:19:01.000+02:00 -88.09905 -18.77403 -10.01469 -9.94233 -9.93901 -9.92804 -9.92770 -9.92466 -9.92428 -9.92368 -9.91516 -9.91304 -9.91260 -9.91179 -9.91139 -7.70060 -5.72334 -5.71805 -5.71125 -0.97349 -0.79671 -0.78690 -0.72547 -0.70480 -0.69346 -0.68110 -0.65075 -0.58866 -0.56412 -0.55209 -0.53711 -0.50900 -0.47166 -0.45679 -0.43142 -0.41590 -0.40925 -0.40419 -0.39783 -0.39131 -0.38223 -0.37911 -0.37419 -0.35007 -0.33317 -0.33120 -0.32680 -0.31609 -0.30997 -0.29587 -0.25073 -0.24604 -0.24376 -0.23293 -0.22139 -0.21007 -0.10175 -0.05439 -0.04860 -0.04162 -0.01160 0.00752 0.02097 0.09235 0.09380 0.09741 0.11288 0.11890 0.12628 0.13024 0.13773 0.14502 0.15122 0.15380 0.15896 0.19005 0.19643 0.21217 0.21347 0.21865 0.24644 0.25339 0.25670 0.26590 0.26803 0.27940 0.28387 0.29824 0.30774 0.32078 0.32440 0.33473 0.34014 0.34444 0.35225 0.35566 0.35767 0.37025 0.37084 0.37402 0.38052 0.38462 0.39674 0.39975 0.40388 0.40786 0.41097 0.41305 0.42469 0.42965 0.44714 0.44903 0.45724 0.47222 0.48604 0.50045 0.53378 0.53986 0.57109 0.58425 0.59280 0.59906 0.60922 0.61272 0.61423 0.63189 0.65112 0.66374 0.69763 0.70873 0.73633 0.75599 0.77083 0.80044 0.82533 0.86018 0.89525 0.90197 0.91083 0.92857 0.95036 0.96217 0.98142 0.99920 1.01506 1.02495 1.04010 1.11204 1.11378 1.12809 1.16343 1.18356 1.24039 1.27006 1.29988 1.31141 1.46480 1.47727 1.66031 5.13203 5.16827 5.30801 7.47842 22.25642 22.29849 22.48423 22.52165 22.53685 22.54638 22.57829 22.62996 22.65071 22.65665 22.66296 22.75592 22.76624 41.52710 191.74064 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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.123861 -0.157476 0.405662 -0.117554 -0.348961 -0.304890 -0.244383 -0.189474 -0.264736 -0.219698 -0.231684 -0.220823 -0.224463 -0.208456 -0.229819 0.274539 0.251064 0.258388 0.251685 0.235851 0.234376 0.235514 0.230465 0.230372 0.230641 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 S O C C C C C C C C C C C C C 0.123861 -0.157476 0.405662 -0.117554 -0.074421 -0.053826 -0.244383 0.068914 -0.013051 0.016153 0.002692 0.014690 0.006003 0.021916 0.000822 0.00000 -5.85984536e-01 -3.16387034e-01 -5.00386051e-02 2.71072829e+02 3.57207285e+00 1.43044701e+02 5.67734889e+00 -3.09815800e+00 8.17737107e+01 -5.8475 -3.7688 -0.0018 -0.0010 0.0011 5.3021 18.5463 29.9661 40.1936 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 18.4356 29.9131 40.1778 65.9180 147.9471 156.7794 203.0824 255.7021 289.6374 395.9891 399.7983 401.6389 416.2992 425.9288 462.7518 537.1289 609.9210 612.8726 627.0947 663.2584 678.7105 691.2003 691.7661 750.5916 783.4081 842.2256 855.5069 865.1027 916.9641 945.3165 971.3755 985.5447 989.1068 989.4367 994.2130 1007.5029 1016.3540 1026.6482 1074.0006 1076.0552 1089.4800 1172.4654 1175.3299 1184.9283 1188.2601 1205.1610 1305.7762 1321.3703 1377.0905 1388.2017 1426.6146 1436.0142 1461.1797 1477.2626 1580.8381 1588.5239 1589.2427 1606.6609 1621.3078 3129.0769 3131.9853 3140.0600 3141.5737 3151.7253 3152.7816 3162.1211 3164.4371 3172.1441 3175.9972 4.4799 5.1381 7.2761 5.5966 6.0750 5.2014 5.1129 5.6619 6.9530 2.8296 4.1047 5.3228 9.6118 3.9349 3.9167 7.4881 6.4705 6.4632 4.9644 7.5675 6.5358 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