Gaussian 09 GINC-KIMIK2072 CBGUSER 000222489 EM64L-G09RevD.01 4-Dec-2017 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 168.12679999999995 0 1 AuxInfo=1/0/N:11,8,7,6,10,9,3,5,2,4,1/CRV:5.3,6.3,8.1,10.1/rA:21SOOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s6;s7;s7;s8;s8;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26770.inp" -scrdir="/scratch/" chk=000222489.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 000222489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 11 11 11 6 8 9 20 10 21 9 10 7 9 12 10 13 14 11 15 16 17 18 19 1.8211 1.8276 1.379 0.9959 1.3743 0.9963 1.2051 1.2075 1.5204 1.5065 1.1241 1.5021 1.1215 1.1184 1.5121 1.1111 1.1054 1.0993 1.0999 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 10 1 1 1 7 7 9 6 6 6 10 10 13 1 1 1 11 11 15 2 2 4 3 3 5 8 8 8 17 17 18 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 20 21 7 9 12 9 12 12 10 13 14 13 14 14 11 15 16 15 16 16 4 6 6 5 7 7 17 18 19 18 19 19 102.4193 112.4842 112.7158 107.7738 104.6469 111.2081 112.0257 110.9141 110.0942 111.3004 111.3012 111.5958 109.4821 108.7255 104.1709 105.8405 109.7632 110.0243 111.913 111.9004 107.4088 120.3482 109.0328 130.6158 120.35 109.4506 130.1928 112.5777 112.4198 110.7006 107.3133 106.7535 106.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 20 20 21 21 1 1 1 9 9 9 12 12 12 1 1 7 7 12 12 6 6 13 13 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 8 8 8 9 9 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 9 12 11 15 16 4 6 5 7 10 13 14 10 13 14 10 13 14 2 4 2 4 2 4 3 5 3 5 3 5 17 18 19 17 18 19 17 18 19 -158.279 82.326 -36.5109 -170.7288 -49.7877 68.2021 -0.2955 179.1189 1.2034 -179.6441 158.4386 -79.1336 36.7756 -86.9713 35.4565 151.3657 36.4884 158.9161 -85.1746 -78.0656 101.2687 165.4417 -15.2241 41.5221 -139.1437 172.8062 -8.1512 49.335 -131.6223 -63.8758 115.1668 -60.7116 60.634 179.892 179.7511 -58.9032 60.3547 59.1352 -179.5191 -60.2612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3796 LenP2D= 12718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.81D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00278 0.00598 0.00656 0.00712 0.00949 0.01984 0.02015 0.03853 0.04374 0.04539 0.04666 0.04880 0.05348 0.05426 0.05617 0.05656 0.05813 0.08366 0.09374 0.10975 0.13032 0.13515 0.14790 0.15953 0.15997 0.16038 0.16116 0.18163 0.18476 0.20410 0.21973 0.22728 0.24002 0.24900 0.24994 0.25029 0.26142 0.29993 0.30813 0.30885 0.31204 0.31347 0.31767 0.32153 0.32509 0.33079 0.33336 0.33662 0.33741 0.33962 0.47492 0.48366 0.48625 0.49971 0.89945 1.01433 RFO step: Lambda=-8.91270851D-08. 1 2 3 0.00210373 0.00000254 0.00000000 0.00000191 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.61496 3.59781 2.64939 1.88109 2.64147 1.88163 2.36154 2.36310 2.89704 2.87101 2.08207 2.86872 2.08762 2.08845 2.90073 2.08187 2.08572 2.08768 2.08668 2.08934 1.73776 1.90216 1.90972 1.89437 1.89298 1.86911 1.94695 1.94742 1.91051 1.94663 1.93525 1.92432 1.89170 1.89501 1.86865 1.89837 1.86984 1.87759 1.95603 1.94848 1.91014 2.13568 1.93956 2.20767 2.13797 1.93467 2.21041 1.94863 1.94109 1.91473 1.88986 1.88213 1.88532 -2.66371 1.50134 -0.55894 -3.04446 -0.92672 1.12551 -0.00100 3.11673 0.01748 -3.14085 2.98574 -1.18744 0.87899 -1.21282 0.89720 2.96362 0.93018 3.04019 -1.17657 -1.39220 1.72433 2.80553 -0.36113 0.64157 -2.52508 3.07855 -0.08063 0.94329 -2.21589 -1.08083 2.04317 -1.04616 1.06692 -3.13161 -3.11029 -0.99720 1.08745 1.02297 3.13605 -1.06248 0.00005 -0.00004 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00004 -0.00005 -0.00009 0.00001 -0.00003 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00007 -0.00002 -0.00005 0.00000 -0.00002 -0.00005 -0.00008 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00013 0.00007 0.00009 0.00007 -0.00001 -0.00001 -0.00004 -0.00006 0.00005 -0.00004 -0.00003 0.00001 -0.00003 0.00012 -0.00004 0.00000 -0.00010 -0.00007 0.00008 0.00004 0.00004 -0.00003 0.00008 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00007 0.00001 0.00002 -0.00002 0.00060 0.00064 0.00060 -0.00007 -0.00015 0.00015 0.00016 0.00076 0.00068 0.00063 0.00078 0.00070 0.00064 0.00077 0.00069 0.00063 0.00034 0.00026 0.00028 0.00019 0.00035 0.00026 0.00035 0.00037 0.00043 0.00045 0.00043 0.00044 -0.00007 -0.00005 -0.00010 0.00001 0.00003 -0.00003 -0.00013 -0.00011 -0.00017 0.00041 -0.00007 0.00014 0.00009 0.00007 0.00006 0.00005 0.00014 -0.00005 -0.00027 0.00003 -0.00008 -0.00001 0.00006 0.00027 0.00000 -0.00006 -0.00005 -0.00006 -0.00006 -0.00015 -0.00014 -0.00028 -0.00002 -0.00016 -0.00023 0.00004 0.00037 -0.00003 -0.00008 -0.00003 -0.00016 0.00004 -0.00009 0.00034 -0.00003 0.00024 -0.00008 -0.00009 -0.00002 -0.00001 -0.00009 -0.00011 0.00020 -0.00021 0.00012 0.00009 -0.00012 -0.00005 -0.00013 0.00005 0.00008 0.00018 0.00075 0.00080 0.00104 0.00185 0.00187 0.00194 0.00012 0.00020 -0.00039 -0.00049 0.00079 0.00076 0.00106 0.00061 0.00058 0.00088 0.00087 0.00084 0.00114 -0.00013 -0.00004 -0.00003 0.00006 -0.00051 -0.00043 -0.00092 -0.00103 -0.00086 -0.00097 -0.00123 -0.00134 0.00048 0.00043 0.00054 0.00025 0.00021 0.00031 0.00035 0.00030 0.00040 0.00035 -0.00001 0.00006 0.00008 0.00002 0.00006 0.00003 0.00009 -0.00013 -0.00032 0.00003 -0.00008 0.00001 0.00005 0.00020 0.00000 -0.00004 -0.00005 -0.00006 -0.00005 -0.00028 -0.00007 -0.00019 0.00005 -0.00017 -0.00025 0.00001 0.00031 0.00001 -0.00012 -0.00006 -0.00015 0.00001 0.00004 0.00030 -0.00002 0.00014 -0.00015 0.00000 0.00001 0.00003 -0.00012 -0.00003 0.00016 -0.00021 0.00013 0.00008 -0.00010 -0.00004 -0.00009 0.00005 0.00008 0.00011 0.00076 0.00082 0.00102 0.00245 0.00251 0.00254 0.00005 0.00006 -0.00024 -0.00033 0.00155 0.00144 0.00169 0.00139 0.00128 0.00152 0.00164 0.00153 0.00177 0.00021 0.00022 0.00025 0.00025 -0.00017 -0.00016 -0.00057 -0.00066 -0.00042 -0.00052 -0.00080 -0.00090 0.00041 0.00038 0.00043 0.00026 0.00023 0.00028 0.00021 0.00019 0.00024 3.61531 3.59780 2.64945 1.88116 2.64150 1.88169 2.36157 2.36319 2.89691 2.87069 2.08210 2.86864 2.08763 2.08849 2.90093 2.08187 2.08568 2.08763 2.08662 2.08929 1.73749 1.90209 1.90953 1.89442 1.89281 1.86887 1.94696 1.94773 1.91053 1.94652 1.93519 1.92417 1.89170 1.89505 1.86895 1.89835 1.86998 1.87743 1.95603 1.94850 1.91016 2.13555 1.93952 2.20783 2.13776 1.93479 2.21049 1.94853 1.94105 1.91464 1.88991 1.88220 1.88543 -2.66295 1.50215 -0.55792 -3.04201 -0.92421 1.12805 -0.00096 3.11679 0.01724 -3.14117 2.98729 -1.18599 0.88068 -1.21143 0.89848 2.96515 0.93181 3.04172 -1.17480 -1.39199 1.72455 2.80578 -0.36087 0.64140 -2.52525 3.07798 -0.08130 0.94287 -2.21641 -1.08163 2.04227 -1.04575 1.06730 -3.13118 -3.11003 -0.99697 1.08773 1.02318 3.13624 -1.06224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.008045 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.910921e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 11 11 11 6 8 9 20 10 21 9 10 7 9 12 10 13 14 11 15 16 17 18 19 1.913 1.9039 1.402 0.9954 1.3978 0.9957 1.2497 1.2505 1.533 1.5193 1.1018 1.5181 1.1047 1.1052 1.535 1.1017 1.1037 1.1048 1.1042 1.1056 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 6 9 10 1 1 1 7 7 9 6 6 6 10 10 13 1 1 1 11 11 15 2 2 4 3 3 5 8 8 8 17 17 18 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 20 21 7 9 12 9 12 12 10 13 14 13 14 14 11 15 16 15 16 16 4 6 6 5 7 7 17 18 19 18 19 19 99.5665 108.9859 109.4189 108.5392 108.4595 107.0923 111.5521 111.579 109.4643 111.5339 110.8818 110.2552 108.3863 108.5762 107.0657 108.7688 107.1341 107.5778 112.0723 111.6398 109.4429 122.3653 111.1284 126.4903 122.4967 110.8482 126.6472 111.6483 111.2162 109.7059 108.281 107.8378 108.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 20 20 21 21 1 1 1 9 9 9 12 12 12 1 1 7 7 12 12 6 6 13 13 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 8 8 8 9 9 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 9 12 11 15 16 4 6 5 7 10 13 14 10 13 14 10 13 14 2 4 2 4 2 4 3 5 3 5 3 5 17 18 19 17 18 19 17 18 -152.6195 86.0203 -32.0251 -174.4346 -53.0972 64.487 -0.0575 178.5757 1.0015 -179.9572 171.07 -68.0351 50.3624 -69.4892 51.4057 169.8031 53.2952 174.1901 -67.4124 -79.767 98.797 160.7451 -20.6909 36.7594 -144.6766 176.3879 -4.62 54.0468 -126.9611 -61.9271 117.0651 -59.9408 61.13 -179.428 -178.2063 -57.1355 62.3065 58.6118 179.6825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,6,10,9,3,5,2,4,1/CRV:5.3,6.3,8.1,10.1/rA:21SOOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s6;s7;s7;s8;s8;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113587 0.000000 5.035705 5.541733 0.000000 3.484518 2.243471 4.416350 0.000000 4.587160 4.233146 2.241355 3.961591 0.000000 1.821124 2.350797 3.692985 2.466879 2.880989 0.000000 2.705243 3.691218 2.349423 2.919149 2.460775 1.520350 0.000000 1.827577 3.033661 6.401208 4.432102 5.381573 2.843960 4.154019 0.000000 2.640750 1.379010 4.373830 1.205079 3.502134 1.506516 2.509778 3.368954 0.000000 4.044107 4.301571 1.374290 3.576302 1.207490 2.495381 1.502100 5.208040 3.259519 0.000000 2.671180 4.243434 7.629286 5.491815 6.821790 4.160935 5.326335 1.512119 4.582268 6.531513 0.000000 2.461979 2.498035 3.944992 3.252639 2.540490 1.124136 2.189822 2.854094 2.167244 2.604937 4.326320 0.000000 3.095931 3.973465 2.541265 2.565439 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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0.07896 0.10529 1.17461 0.81397 0.81128 0.19971 0.86989 0.75528 0.83598 0.09424 0.14050 0.11776 1.17420 0.81439 0.72319 0.67799 0.87220 0.92874 0.92640 0.12999 0.20674 0.21791 0.49426 0.17557 0.49304 0.21425 0.49648 0.22456 0.50184 0.20224 0.51071 0.23304 0.51119 0.25914 0.50994 0.25452 0.51108 0.26226 0.46945 0.15007 0.47040 0.15019 -1.3132 0.2181 1.2172 1.8038 -60.1810 -68.4139 -80.0393 6.5324 -1.6622 0.5201 9.3637 1.1308 -10.4946 6.5324 -1.6622 0.5201 85.4058 -44.9219 13.0649 6.4915 5.4279 11.9616 5.6757 4.4244 8.6441 0.9721 -1857.6917 -495.9573 -319.8939 37.9561 19.8840 19.3047 -27.1577 -12.3915 -38.3427 -469.6805 -458.8119 -169.9172 21.2251 21.3099 -0.8978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,6,10,9,3,5,2,4,1/CRV:5.3,6.3,8.1,10.1/rA:21SOOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s6;s7;s7;s8;s8;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328410 0.000000 5.201434 5.511989 0.000000 3.617424 2.324448 4.250514 0.000000 4.733145 3.890041 2.322887 3.460526 0.000000 1.912956 2.410259 3.755736 2.475480 2.860231 0.000000 2.806160 3.736403 2.401822 2.888977 2.476779 1.533049 0.000000 1.903880 3.292364 6.537233 4.651785 5.490001 2.914571 4.226642 0.000000 2.794291 1.401996 4.324790 1.249672 3.139162 1.519272 2.523811 3.545739 0.000000 4.198265 4.186500 1.397808 3.290320 1.250500 2.522537 1.518059 5.335592 3.099394 0.000000 2.803853 4.569465 7.854748 5.835729 6.987222 4.301500 5.492569 1.535002 4.855633 6.734267 0.000000 2.472298 2.516576 4.070547 3.272041 2.719348 1.101784 2.192398 2.792851 2.153526 2.746212 4.301422 0.000000 3.062820 4.090649 2.604949 2.648198 3.193400 2.185860 1.104723 4.746099 2.723465 2.140762 5.861892 3.107674 0.000000 2.887084 4.569341 2.668587 3.946718 3.147499 2.178241 1.105160 4.305491 3.474917 2.143547 5.446117 2.587498 1.777183 0.000000 2.464614 2.494677 6.690858 4.243551 5.355022 2.960696 4.450083 1.101680 3.128866 5.391744 2.200197 2.807739 4.943708 4.775933 0.000000 2.472278 3.736157 6.410831 5.171158 5.284140 3.079660 4.271509 1.103714 3.979278 5.216438 2.196352 2.598848 4.998795 4.193057 1.800382 0.000000 2.996373 5.394364 7.942651 6.414064 7.336486 4.667849 5.631847 2.197247 5.467121 6.945175 1.104752 4.694908 5.988963 5.374998 3.121795 2.555394 0.000000 3.000901 4.624449 8.177508 5.704219 7.389651 4.595714 5.776499 2.191421 4.890613 7.083087 1.104222 4.813012 5.955650 5.848111 2.545042 3.115678 1.790276 0.000000 3.799707 5.034100 8.683063 6.605258 7.612296 5.084656 6.364801 2.173288 5.561481 7.499366 1.105631 4.902419 6.821427 6.331596 2.555143 2.540652 1.786397 1.788046 0.000000 4.140537 0.995428 6.058134 2.397538 4.439575 3.275669 4.463580 4.123104 1.965843 4.799376 5.259592 3.474892 4.658816 5.384921 3.228545 4.654762 6.149986 5.159283 5.675216 0.000000 6.067120 5.997974 0.995716 4.800711 2.403535 4.482642 3.272286 7.277650 4.914344 1.967435 8.655456 4.657109 3.528165 3.575911 7.354154 7.088824 8.787442 9.008653 9.430017 6.478917 0.000000 1.5457117 0.5024969 0.4371940 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3777 LenP2D= 12572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.08D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -932.555354805511 -932.493910637561 0.061444167950 -932.775295963080 -0.281385325519 -932.731479807892 0.043816155188 -932.854958367136 -0.123478559244 -932.877774292996 -0.022815925860 -932.878006998277 -0.000232705281 -932.878047973096 -0.000040974819 -932.878051708539 -0.000003735443 -932.878113078330 -0.000061369791 -932.878113119714 -0.000000041384 -932.878113145340 -0.000000025626 -932.878113206537 -0.000000061197 -932.878113221859 -0.000000015321 -932.878113222617 -0.000000000758 -932.878113222626 -0.000000000009 -932.878113222628 -0.000000000002 -932.878113223 17 9.301277857540e+02 -3.668938354370e+03 1.071682396782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16669058e-01 8.57894642e-02 4.78892286e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010694093 0.024051904 -0.018620987 -0.017770903 -0.015044005 0.020480723 0.018502566 0.015429376 -0.018263953 0.037509462 -0.015048749 -0.059784150 -0.003597347 -0.038453656 0.058360540 0.016823767 -0.004085118 0.014674491 -0.000685353 0.007031900 -0.013120090 -0.006396929 -0.013821433 0.016076232 -0.016823812 0.008291825 0.045459758 0.002279832 0.026549978 -0.042598336 -0.017262339 0.001664796 0.000450348 -0.001642318 0.000607454 -0.012977476 -0.000506650 -0.000823073 0.010078691 0.001243208 -0.007268596 0.003671304 0.000092881 0.006167979 -0.002340648 0.000255279 0.001529907 -0.000915281 0.001133341 0.004237239 0.000017152 0.001622806 -0.002033039 -0.003040277 -0.002286763 -0.001274469 0.003222667 0.002628945 0.003642211 -0.002439608 -0.004425581 -0.001352432 0.001608899 0.059784150 0.017809907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.895732003081 -932.895846764802 -0.000114761721 -932.895845847226 0.000000917576 -932.895847352859 -0.000001505633 -932.895843006962 0.000004345897 -932.895842970490 0.000000036472 -932.895843067991 -0.000000097501 -932.895843132950 -0.000000064959 -932.895843168184 -0.000000035234 -932.895843168520 -0.000000000336 -932.895843168501 0.000000000019 -932.895843168509 -0.000000000008 -932.895843169 12 9.294132019955e+02 -3.640578463514e+03 1.057995009780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 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 -88.089455 -18.819284 -18.818002 -18.777235 -18.773237 -10.049328 -10.045649 -9.961669 -9.933808 -9.931619 -9.900936 -7.689970 -5.713672 -5.708840 -5.698564 -1.026851 -1.022977 -0.947071 -0.943607 -0.770072 -0.721494 -0.672389 -0.622592 -0.581311 -0.545865 -0.521426 -0.474902 -0.461478 -0.426029 -0.423600 -0.419575 -0.407470 -0.403652 -0.382237 -0.372979 -0.354636 -0.348721 -0.345838 -0.332911 -0.322579 -0.314268 -0.286113 -0.282616 -0.280139 -0.245427 -0.243174 -0.201099 -0.070685 -0.059400 -0.004270 0.018364 0.033083 0.035582 0.088447 0.094331 0.111637 0.127005 0.133991 0.149931 0.155925 0.161614 0.167478 0.172662 0.183276 0.185307 0.192374 0.201155 0.225766 0.237668 0.259474 0.273078 0.277463 0.291318 0.295373 0.302337 0.330123 0.351312 0.359571 0.381469 0.403831 0.404505 0.415415 0.442445 0.464493 0.477543 0.488912 0.510311 0.525435 0.585708 0.598234 0.604905 0.619229 0.638669 0.662251 0.675606 0.717450 0.750964 0.758727 0.772505 0.794066 0.830727 0.850541 0.868998 0.885697 0.893812 0.906562 0.939441 0.941658 0.995066 1.018294 1.042230 1.053982 1.069517 1.083720 1.113556 1.182835 1.198262 1.263814 1.358300 1.558388 1.587979 1.678605 1.712698 5.142614 5.159860 5.286144 7.407814 22.346957 22.406268 22.507859 22.562685 22.624482 22.640849 41.442834 41.448966 41.513266 41.541134 191.646080 121.096273 29.116033 29.116125 29.117144 29.116999 15.957986 15.957839 15.957068 15.955208 15.958022 15.957449 18.393380 17.453098 17.460617 17.474127 2.505475 2.517800 2.847188 2.857706 1.593716 1.534423 1.642798 1.947933 1.853947 1.632705 1.855482 1.235737 1.574697 2.149620 2.037858 1.461096 1.315408 1.607474 1.540197 1.563682 1.963804 1.359408 2.187238 1.649817 1.105116 1.761813 2.382973 1.883960 2.292108 2.423668 2.411311 1.923075 2.347751 2.277084 1.820608 2.196321 1.614301 1.655717 1.375115 1.218524 1.260993 2.131875 1.601961 1.433622 2.022746 1.441912 1.268244 0.992118 1.420205 1.537504 1.640037 1.590440 1.390459 1.793609 1.284881 1.408763 1.280608 1.602397 1.621229 1.316110 1.490312 2.736616 1.961513 1.851305 1.835837 2.011480 1.769784 2.383489 2.446886 3.050273 3.401679 2.381849 2.375393 2.583654 2.645147 2.615624 2.672636 2.466324 2.521170 2.561349 2.571798 2.804953 2.698944 2.695053 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22730 0.97832 1.00805 1.07656 0.88566 1.78827 1.80601 1.79990 0.21287 0.21038 0.21114 0.56459 0.78847 0.71281 0.33796 0.82245 0.64562 1.13237 0.85937 0.95364 0.89236 1.21139 1.01877 1.21432 0.45596 0.23042 0.45302 1.13237 0.85936 0.95526 0.88966 0.99584 1.22046 1.22799 0.20729 0.45892 0.46113 1.13255 0.85914 0.97851 0.85039 1.06078 1.26867 1.04418 0.33755 0.41653 0.27939 1.13255 0.85915 0.97761 0.85596 1.29849 1.04026 1.03451 0.45008 0.29932 0.28831 1.17435 0.81408 0.71170 0.77150 0.82578 0.84290 0.94206 0.09685 0.10285 0.23387 1.17421 0.81418 0.72462 0.65781 0.83538 0.92362 0.93995 0.04786 0.18141 0.17825 1.17436 0.81424 0.72151 0.76064 0.83179 0.94655 0.85047 0.07723 0.24354 0.16576 1.17470 0.81397 0.81109 0.20018 0.74699 0.87775 0.79050 0.12586 0.07523 0.10725 1.17471 0.81398 0.81197 0.23221 0.85702 0.76767 0.78968 0.09819 0.12043 0.13293 1.17423 0.81440 0.72349 0.68629 0.85737 0.92744 0.92592 0.11974 0.20803 0.21787 0.50477 0.18441 0.50030 0.21182 0.50241 0.22127 0.50764 0.20211 0.51138 0.23512 0.50877 0.26325 0.50822 0.25850 0.50798 0.26681 0.47176 0.14662 0.47212 0.14703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O C C C C C C H H H H H H H H H H 0.182545 -0.421636 -0.408282 -0.227681 -0.236249 -0.515931 -0.477294 -0.586079 0.276484 0.201221 -0.654782 0.310817 0.287880 0.276318 0.290243 0.253499 0.227976 0.233274 0.225208 0.381627 0.380844 0.00000 -5.82270225e-01 2.35360783e-01 6.17046326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4800 0.5982 1.5684 2.2379 -60.2236 -69.1780 -78.9879 5.8137 -1.5095 1.3508 9.2395 0.2852 -9.5247 5.8137 -1.5095 1.3508 78.1402 -43.9894 22.6349 3.7402 8.9417 18.1548 7.4462 7.0232 10.9647 1.0911 -1948.4550 -504.8251 -297.9244 60.5661 23.5426 49.0060 -7.9255 -0.8116 -16.1948 -519.9589 -468.1377 -170.0229 27.8253 20.4655 17.8487 0 -932.8958432 8.265E-9 3.57E-5 6.869361,0.2120248,-7.0813859,4.3223139,-1.1222451,1.0042637 C01 [X(C6H10O4S1)] -0.5822702 0.2353608 0.6170463 @ -0.000085138 0.000020315 -0.000009437 -0.000015445 0.000002866 0.000019396 -0.000001736 0.000006963 -0.000019704 -0.000015274 -0.000024622 0.000024332 0.000034988 -0.000005581 0.000029338 0.000104918 -0.000073811 0.000008519 0.000001426 -0.000008654 -0.000021854 0.000079989 -0.000024086 -0.000002427 0.000048599 0.000137642 -0.000006175 -0.000081608 0.000023602 -0.000053149 -0.000076487 0.000009906 -0.000035301 -0.000021458 0.000001320 0.000003516 -0.000009352 -0.000009327 -0.000002242 -0.000021073 0.000011823 0.000027931 -0.000002446 -0.000004747 0.000020418 0.000000665 -0.000001828 -0.000007585 0.000007477 -0.000020547 -0.000001253 0.000008076 -0.000009294 0.000016492 0.000020249 -0.000009143 -0.000001758 0.000009204 -0.000028047 -0.000004105 0.000014424 0.000005248 0.000015049 168.12679999999995 AuxInfo=1/0/N:11,8,7,6,10,9,3,5,2,4,1/CRV:5.3,6.3,8.1,10.1/rA:21SOOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s6;s7;s7;s8;s8;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222489 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.12679999999995 0 1 AuxInfo=1/0/N:11,8,7,6,10,9,3,5,2,4,1/CRV:5.3,6.3,8.1,10.1/rA:21SOOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s6;s7;s7;s8;s8;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27355.inp" -scrdir="/scratch/" chk=000222489-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 000222489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000140 0.000034 0.023345 0.007191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.591963e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.2744162657 138 316 138 47 47 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 21 21 21 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 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,6,10,9,3,5,2,4,1/CRV:5.3,6.3,8.1,10.1/rA:21SOOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s6;s7;s7;s8;s8;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.328411 0.000000 5.201433 5.511990 0.000000 3.617424 2.324448 4.250514 0.000000 4.733145 3.890042 2.322887 3.460526 0.000000 1.912955 2.410260 3.755735 2.475480 2.860231 0.000000 2.806160 3.736403 2.401822 2.888976 2.476779 1.533049 0.000000 1.903880 3.292364 6.537232 4.651785 5.490001 2.914571 4.226642 0.000000 2.794291 1.401996 4.324791 1.249672 3.139162 1.519273 2.523811 3.545739 0.000000 4.198265 4.186500 1.397808 3.290320 1.250500 2.522537 1.518060 5.335592 3.099394 0.000000 2.803853 4.569465 7.854748 5.835729 6.987222 4.301500 5.492569 1.535002 4.855633 6.734267 0.000000 2.472299 2.516577 4.070547 3.272041 2.719348 1.101785 2.192397 2.792851 2.153526 2.746212 4.301422 0.000000 3.062820 4.090650 2.604949 2.648199 3.193400 2.185860 1.104723 4.746099 2.723466 2.140763 5.861892 3.107675 0.000000 2.887084 4.569342 2.668586 3.946718 3.147499 2.178241 1.105160 4.305491 3.474918 2.143547 5.446117 2.587499 1.777183 0.000000 2.464614 2.494677 6.690857 4.243551 5.355022 2.960696 4.450082 1.101680 3.128866 5.391744 2.200197 2.807739 4.943708 4.775933 0.000000 2.472277 3.736158 6.410830 5.171157 5.284141 3.079660 4.271509 1.103714 3.979278 5.216438 2.196352 2.598848 4.998795 4.193057 1.800382 0.000000 2.996373 5.394365 7.942651 6.414064 7.336487 4.667849 5.631847 2.197247 5.467122 6.945175 1.104752 4.694908 5.988963 5.374999 3.121795 2.555394 0.000000 3.000901 4.624449 8.177508 5.704219 7.389651 4.595714 5.776499 2.191421 4.890613 7.083087 1.104223 4.813012 5.955650 5.848111 2.545042 3.115678 1.790277 0.000000 3.799707 5.034100 8.683062 6.605258 7.612296 5.084656 6.364800 2.173288 5.561480 7.499366 1.105631 4.902418 6.821427 6.331595 2.555142 2.540652 1.786398 1.788047 0.000000 4.140538 0.995428 6.058134 2.397537 4.439575 3.275669 4.463579 4.123104 1.965842 4.799376 5.259592 3.474893 4.658816 5.384921 3.228545 4.654763 6.149986 5.159283 5.675216 0.000000 6.067119 5.997974 0.995717 4.800711 2.403534 4.482642 3.272286 7.277650 4.914344 1.967435 8.655456 4.657108 3.528165 3.575911 7.354153 7.088824 8.787442 9.008653 9.430016 6.478916 0.000000 C6H10O4S 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 0 168.12679999999995 AuxInfo=1/0/N:11,8,7,6,10,9,3,5,2,4,1/CRV:5.3,6.3,8.1,10.1/rA:21SOOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s6;s1;s2s4s6;s3s5s7;s8;s6;s7;s7;s8;s8;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5457115 0.5024969 0.4371940 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= 4095 NPrTT= 20360 LenC2= 3777 LenP2D= 12572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.08D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -932.567149437060 -932.435924636356 0.131224800703 -932.753993987618 -0.318069351262 -932.760317259060 -0.006323271442 -932.888567629188 -0.128250370128 -932.895442259894 -0.006874630706 -932.895718670843 -0.000276410949 -932.895843659677 -0.000124988834 -932.895859852507 -0.000016192830 -932.895848886351 0.000010966156 -932.895848452946 0.000000433405 -932.895849004933 -0.000000551987 -932.895849059116 -0.000000054184 -932.895849079116 -0.000000019999 -932.895849080446 -0.000000001331 -932.895849080467 -0.000000000021 -932.895849080460 0.000000000007 -932.895849080 17 9.294131799564e+02 -3.640578483257e+03 1.057995037954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.48D-15 1.52D-09 XBig12= 1.47D+02 4.22D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.48D-15 1.52D-09 XBig12= 4.94D+01 2.47D+00. 63 vectors produced by pass 2 Test12= 6.48D-15 1.52D-09 XBig12= 1.50D-01 4.95D-02. 63 vectors produced by pass 3 Test12= 6.48D-15 1.52D-09 XBig12= 9.39D-05 1.00D-03. 43 vectors produced by pass 4 Test12= 6.48D-15 1.52D-09 XBig12= 1.06D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 6.48D-15 1.52D-09 XBig12= 1.31D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 6.48D-15 1.52D-09 XBig12= 2.23D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 301 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.047 -3.866 85.199 8.664 6.926 77.033 188.411 -9.621 147.507 27.540 27.781 158.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.300S Mon Dec 4 16:32:32 2017 -88.08945 -18.81928 -18.81800 -18.77723 -18.77324 -10.04933 -10.04565 -9.96167 -9.93381 -9.93162 -9.90094 -7.68997 -5.71367 -5.70884 -5.69856 -1.02685 -1.02298 -0.94707 -0.94361 -0.77007 -0.72149 -0.67239 -0.62259 -0.58131 -0.54586 -0.52143 -0.47490 -0.46148 -0.42603 -0.42360 -0.41958 -0.40747 -0.40365 -0.38224 -0.37298 -0.35464 -0.34872 -0.34584 -0.33291 -0.32258 -0.31427 -0.28611 -0.28262 -0.28014 -0.24543 -0.24317 -0.20109 -0.07069 -0.05940 -0.00427 0.01837 0.03308 0.03558 0.08845 0.09433 0.11164 0.12701 0.13399 0.14993 0.15593 0.16161 0.16748 0.17266 0.18328 0.18531 0.19237 0.20115 0.22577 0.23767 0.25948 0.27307 0.27748 0.29131 0.29537 0.30235 0.33011 0.35131 0.35958 0.38145 0.40383 0.40451 0.41541 0.44245 0.46449 0.47754 0.48891 0.51032 0.52543 0.58570 0.59823 0.60490 0.61924 0.63867 0.66225 0.67561 0.71745 0.75096 0.75872 0.77250 0.79407 0.83073 0.85054 0.86900 0.88569 0.89381 0.90656 0.93943 0.94166 0.99506 1.01829 1.04223 1.05398 1.06951 1.08372 1.11355 1.18283 1.19826 1.26381 1.35830 1.55839 1.58798 1.67861 1.71270 5.14262 5.15987 5.28616 7.40782 22.34696 22.40627 22.50786 22.56268 22.62448 22.64085 41.44284 41.44896 41.51327 41.54113 191.64608 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 S O O O O C C C C C C H H H H H H H H H H 0.182533 -0.421643 -0.408283 -0.227668 -0.236247 -0.515934 -0.477309 -0.586093 0.276498 0.201214 -0.654787 0.310814 0.287881 0.276323 0.290245 0.253513 0.227979 0.233279 0.225211 0.381629 0.380845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O C C C C C C 0.182533 -0.040013 -0.027438 -0.227668 -0.236247 -0.205119 0.086895 -0.042336 0.276498 0.201214 0.031682 0.00000 5.91006276e-01 -2.61774220e-01 5.97764618e-01 1.26046991e+02 -3.86588307e+00 8.51991989e+01 8.66374368e+00 6.92639584e+00 7.70329515e+01 -0.0017 -0.0011 0.0011 3.5055 6.0334 10.6573 40.1619 42.8046 61.2821 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 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 40.0685 42.8017 61.1411 76.5976 80.1875 103.9883 153.7449 196.5118 231.2372 236.6310 254.8141 321.2175 357.8084 487.0158 509.7612 554.9719 571.7513 600.1523 624.4241 640.5916 661.4989 763.5783 790.3444 798.6449 876.2432 983.9541 995.2092 1033.7702 1040.7156 1054.8792 1067.3102 1119.0869 1165.9262 1198.3382 1237.8043 1247.3427 1269.3246 1282.3069 1343.0862 1374.3414 1397.5947 1427.4052 1466.5962 1470.2877 1483.6989 1659.9310 1664.2110 2986.5973 3021.9890 3022.5013 3070.9125 3078.3631 3084.3223 3085.7730 3110.3343 3516.5929 3518.3045 4.3536 10.3113 3.3486 3.7518 7.6461 3.0928 5.5420 5.3045 4.9256 1.1523 3.8457 4.9875 6.0786 2.0868 2.9994 2.3075 4.2985 2.3501 4.1199 1.5129 2.7857 6.3514 1.3425 2.3420 3.8356 2.4658 1.8130 3.1436 1.2482 2.4208 2.1581 1.9351 1.1686 1.3210 1.2718 1.3744 1.6543 1.2473 2.0129 1.9936 1.2040 1.0871 1.0868 1.0392 1.0484 8.3767 8.5752 1.0355 1.0587 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