Gaussian 09 GINC-KIMIK2022 CBGUSER 000193536 EM64L-G09RevD.01 22-Oct-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 230.1978999999999 0 1 AuxInfo=1/0/N:10,12,9,11,13,14,8,3,4,6,5,7,1,2/CRV:5.3,6.3,10.1,12.1/rA:25SSOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:s1;;;;;;;s8;s1s9;s3;s2s11;s4s6s9;s5s7s11;s9;s10;s10;s11;s12;s12;s8;s8;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25584.inp" -scrdir="/scratch/" chk=000193536.chk nprocshared=4 mem=7GB #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 000193536 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 32 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 10 12 11 23 13 24 14 25 13 14 9 21 22 10 13 15 16 17 12 14 18 19 20 2.0542 1.8267 1.8101 1.4257 0.9911 1.3673 0.9976 1.3749 0.9947 1.214 1.2035 1.4889 1.0191 1.0158 1.5298 1.5299 1.127 1.1037 1.114 1.5168 1.5393 1.1201 1.1114 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 11 13 14 9 9 21 8 8 8 10 10 13 1 1 1 9 9 16 3 3 3 12 12 14 2 2 2 11 11 19 4 4 6 5 5 7 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 12 23 24 25 21 22 22 10 13 15 13 15 15 9 16 17 16 17 17 12 14 18 14 18 18 11 19 20 19 20 20 6 9 9 7 11 11 103.6191 106.7315 110.3591 112.8656 113.1781 110.7712 110.8915 108.2187 109.7379 107.6753 113.7056 108.2219 110.2335 107.064 106.8807 111.7524 108.2159 111.698 111.9165 106.3911 105.0565 108.4273 110.3364 111.1682 113.6165 108.122 110.1052 107.9342 109.7463 111.7929 110.5643 106.5987 121.0008 111.6971 127.2124 120.8369 108.1971 130.9481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 2 1 1 1 23 23 23 24 24 25 25 21 21 21 22 22 22 8 8 8 13 13 13 15 15 15 8 8 10 10 15 15 3 3 3 14 14 14 18 18 18 3 3 12 12 18 18 1 1 1 1 2 2 2 3 3 3 4 4 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 10 10 10 12 12 12 11 11 11 13 13 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 9 16 17 11 19 20 12 14 18 6 9 7 11 10 13 15 10 13 15 1 16 17 1 16 17 1 16 17 4 6 4 6 4 6 2 19 20 2 19 20 2 19 20 5 7 5 7 5 7 76.0181 137.2876 14.8037 -102.0148 32.8417 155.1183 -89.0841 173.5471 -67.5201 50.7179 3.5071 -179.6979 2.4017 -178.9774 178.9037 -63.5146 54.9283 58.7263 176.308 -65.2491 153.5132 -83.9689 35.205 36.2729 158.7908 -82.0353 -80.5089 42.0091 161.183 54.115 -129.3348 172.6745 -10.7753 -68.5144 108.0358 -75.0904 164.9425 46.3488 167.8322 47.8651 -70.7286 45.6002 -74.3669 167.0395 45.6126 -135.9553 160.6143 -20.9536 -74.0227 104.4094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32203 LenC2= 5740 LenP2D= 18115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00135 0.00339 0.00409 0.00463 0.00600 0.01079 0.01618 0.02023 0.02102 0.02702 0.03835 0.03917 0.04378 0.04690 0.05109 0.05169 0.05292 0.05429 0.05587 0.05899 0.06330 0.06846 0.07927 0.11573 0.11856 0.13203 0.13974 0.15222 0.15663 0.15964 0.16128 0.16265 0.16495 0.17010 0.17942 0.19213 0.20282 0.20937 0.23217 0.23949 0.24588 0.25236 0.25424 0.26527 0.26695 0.26941 0.29066 0.29723 0.30863 0.31104 0.31581 0.32296 0.32447 0.32583 0.33290 0.33543 0.34131 0.42302 0.44614 0.45142 0.45501 0.48213 0.48694 0.49424 0.50120 0.52216 0.96890 1.01429 RFO step: Lambda=-6.03029416D-08. 1 2 0.00144022 0.00000097 0.00000071 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 4.29679 3.58971 3.58485 2.75740 1.87671 2.65465 1.88098 2.66006 1.87833 2.35506 2.35345 2.79336 1.93649 1.93615 2.90355 2.89295 2.11307 2.08300 2.08421 2.90814 2.89261 2.10636 2.08031 2.08680 1.72094 1.77556 1.89409 1.90996 1.93215 1.98289 1.97033 1.97319 1.90582 1.89332 1.98174 1.93314 1.89126 1.85850 1.96096 1.86658 1.83676 1.93026 1.94180 1.92407 1.93501 1.97914 1.90582 1.91391 1.87061 1.85454 1.98013 1.89699 1.81048 1.91350 1.93667 1.92354 2.13195 1.92473 2.22650 2.14457 1.92880 2.20967 1.64656 1.34286 -0.77823 -2.82462 -0.81284 1.32064 -2.91589 -2.34830 -0.18646 1.87774 0.00790 -3.13694 -0.00310 3.12127 -2.92310 -0.81469 1.24763 1.08366 -3.09111 -1.02878 -2.89221 -0.80790 1.33663 1.30706 -2.89182 -0.74729 -0.72553 1.35877 -2.77988 0.96677 -2.17829 3.05819 -0.08687 -1.17225 1.96587 -1.02497 3.13394 1.00514 3.05951 0.93523 -1.19357 1.05351 -1.07077 3.08361 0.11848 -3.04113 2.29178 -0.86783 -1.97515 1.14842 0.00009 -0.00006 -0.00005 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00021 -0.00004 -0.00013 0.00007 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00015 0.00005 0.00004 -0.00018 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00003 0.00007 -0.00013 0.00002 0.00002 -0.00003 -0.00018 -0.00010 -0.00015 0.00003 -0.00017 -0.00015 -0.00001 0.00012 0.00018 -0.00010 0.00003 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00006 -0.00002 -0.00013 0.00007 0.00003 0.00014 0.00015 -0.00013 -0.00002 -0.00014 -0.00001 0.00008 -0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00014 0.00016 0.00017 0.00015 -0.00093 -0.00075 -0.00076 0.00028 0.00015 0.00020 -0.00001 0.00021 0.00002 -0.00007 -0.00089 -0.00099 -0.00097 -0.00042 -0.00052 -0.00050 -0.00072 -0.00074 -0.00067 -0.00052 -0.00054 -0.00048 -0.00080 -0.00082 -0.00076 0.00131 0.00154 0.00123 0.00147 0.00148 0.00171 0.00078 0.00051 0.00061 0.00080 0.00053 0.00064 0.00080 0.00052 0.00063 -0.00056 -0.00066 -0.00062 -0.00071 -0.00058 -0.00068 0.00022 -0.00018 -0.00018 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00014 0.00003 0.00003 -0.00004 -0.00005 -0.00002 0.00002 0.00002 0.00010 -0.00005 -0.00005 0.00000 0.00001 -0.00005 0.00001 -0.00011 -0.00003 -0.00003 -0.00009 -0.00011 -0.00010 -0.00001 -0.00007 0.00000 0.00000 0.00004 0.00005 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00006 -0.00008 -0.00010 -0.00006 0.00007 0.00012 0.00007 0.00011 -0.00001 -0.00013 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00005 -0.00001 -0.00004 0.00004 -0.00058 -0.00061 -0.00057 0.00028 0.00024 0.00025 0.00135 0.00126 0.00129 0.00001 0.00013 -0.00005 0.00012 -0.00039 -0.00043 -0.00043 -0.00006 -0.00010 -0.00009 -0.00006 -0.00004 -0.00008 0.00004 0.00006 0.00002 -0.00004 -0.00002 -0.00006 0.00042 0.00055 0.00036 0.00049 0.00044 0.00057 -0.00004 -0.00013 -0.00001 0.00007 -0.00003 0.00010 -0.00008 -0.00017 -0.00005 -0.00015 0.00003 -0.00018 0.00001 -0.00006 0.00012 0.00042 -0.00022 -0.00031 0.00008 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00002 0.00029 0.00008 0.00007 -0.00022 -0.00002 -0.00005 0.00002 0.00001 0.00011 -0.00009 -0.00008 -0.00002 0.00005 0.00002 -0.00012 -0.00009 -0.00001 -0.00005 -0.00028 -0.00020 -0.00025 0.00002 -0.00025 -0.00015 0.00000 0.00016 0.00023 -0.00012 0.00003 0.00001 0.00005 0.00006 -0.00004 0.00007 -0.00003 -0.00012 -0.00019 0.00014 0.00014 0.00021 0.00026 -0.00014 -0.00015 -0.00014 -0.00004 0.00010 -0.00007 -0.00003 0.00007 -0.00003 -0.00004 -0.00010 -0.00043 -0.00044 -0.00041 -0.00065 -0.00051 -0.00050 0.00163 0.00141 0.00149 0.00000 0.00034 -0.00003 0.00005 -0.00128 -0.00142 -0.00140 -0.00048 -0.00062 -0.00059 -0.00078 -0.00078 -0.00075 -0.00048 -0.00048 -0.00045 -0.00084 -0.00085 -0.00082 0.00173 0.00210 0.00160 0.00196 0.00191 0.00228 0.00074 0.00037 0.00061 0.00087 0.00050 0.00073 0.00072 0.00035 0.00059 -0.00071 -0.00063 -0.00079 -0.00071 -0.00065 -0.00056 4.29721 3.58949 3.58454 2.75748 1.87670 2.65465 1.88098 2.66002 1.87833 2.35502 2.35344 2.79365 1.93657 1.93622 2.90333 2.89293 2.11302 2.08302 2.08422 2.90826 2.89252 2.10629 2.08030 2.08684 1.72096 1.77544 1.89400 1.90995 1.93209 1.98261 1.97012 1.97294 1.90584 1.89307 1.98159 1.93314 1.89142 1.85873 1.96084 1.86661 1.83677 1.93031 1.94187 1.92403 1.93507 1.97911 1.90570 1.91371 1.87075 1.85469 1.98034 1.89725 1.81034 1.91336 1.93653 1.92350 2.13206 1.92466 2.22646 2.14464 1.92877 2.20963 1.64646 1.34244 -0.77867 -2.82504 -0.81348 1.32013 -2.91640 -2.34667 -0.18505 1.87923 0.00790 -3.13660 -0.00312 3.12132 -2.92438 -0.81612 1.24624 1.08319 -3.09173 -1.02938 -2.89298 -0.80868 1.33588 1.30658 -2.89230 -0.74774 -0.72638 1.35792 -2.78070 0.96850 -2.17620 3.05979 -0.08491 -1.17034 1.96815 -1.02423 3.13431 1.00574 3.06038 0.93573 -1.19283 1.05423 -1.07042 3.08420 0.11777 -3.04176 2.29099 -0.86854 -1.97580 1.14785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.005412 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.708125e-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 1 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 10 12 11 23 13 24 14 25 13 14 9 21 22 10 13 15 16 17 12 14 18 19 20 2.2738 1.8996 1.897 1.4592 0.9931 1.4048 0.9954 1.4076 0.994 1.2462 1.2454 1.4782 1.0247 1.0246 1.5365 1.5309 1.1182 1.1023 1.1029 1.5389 1.5307 1.1146 1.1009 1.1043 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 11 13 14 9 9 21 8 8 8 10 10 13 1 1 1 9 9 16 3 3 3 12 12 14 2 2 2 11 11 19 4 4 6 5 5 7 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 12 23 24 25 21 22 22 10 13 15 13 15 15 9 16 17 16 17 17 12 14 18 14 18 18 11 19 20 19 20 20 6 9 9 7 11 11 98.6024 101.732 108.5232 109.4326 110.7038 113.611 112.8913 113.0554 109.1954 108.479 113.5454 110.7609 108.3613 106.4845 112.3546 106.9469 105.2386 110.596 111.2572 110.2413 110.8677 113.3963 109.1955 109.6588 107.1783 106.2576 113.4534 108.6896 103.7326 109.6357 110.9631 110.2105 122.1519 110.279 127.5688 122.8746 110.5121 126.605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 2 2 2 1 1 1 23 23 23 24 24 25 25 21 21 21 22 22 22 8 8 8 13 13 13 15 15 15 8 8 10 10 15 15 3 3 3 14 14 14 18 18 18 3 3 12 12 18 1 1 1 1 2 2 2 3 3 3 4 4 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 10 10 10 12 12 12 11 11 11 13 13 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 12 9 16 17 11 19 20 12 14 18 6 9 7 11 10 13 15 10 13 15 1 16 17 1 16 17 1 16 17 4 6 4 6 4 6 2 19 20 2 19 20 2 19 20 5 7 5 7 5 94.3409 76.9405 -44.5893 -161.8391 -46.5721 75.6669 -167.0684 -134.5476 -10.6834 107.5864 0.4528 -179.7333 -0.1774 178.8356 -167.4815 -46.6784 71.4842 62.0894 -177.1076 -58.9449 -165.7112 -46.2895 76.5831 74.8891 -165.6892 -42.8166 -41.57 77.8517 -159.2756 55.3918 -124.8071 175.2215 -4.9774 -67.1653 112.6359 -58.7263 179.5613 57.5901 175.2973 53.5849 -68.3863 60.3616 -61.3508 176.678 6.7884 -174.2442 131.3095 -49.7232 -113.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1978999999999 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0.81386 0.81560 0.20515 0.90429 0.76159 0.78791 0.12780 0.10620 0.13587 0.50429 0.23908 0.50609 0.21298 0.49854 0.19982 0.50402 0.22567 0.50118 0.20835 0.50373 0.22453 0.50352 0.20496 0.50837 0.21447 0.47784 0.14807 0.46660 0.14711 0.46832 0.14461 -2.8755 -1.0761 2.7129 4.0971 -81.9225 -90.3230 -102.0505 -7.6380 7.6421 1.6174 9.5095 1.1090 -10.6185 -7.6380 7.6421 1.6174 -118.3801 -62.6443 171.5448 -42.4655 -73.1061 61.9192 12.5977 -30.0090 54.2113 -22.3171 -4173.9928 -611.5570 -972.9490 -346.1293 22.8369 -148.7266 118.3630 -57.1444 107.7984 -660.5476 -747.6490 -265.2977 35.1931 -33.9190 -95.3444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1978999999999 AuxInfo=1/0/N:10,12,9,11,13,14,8,3,4,6,5,7,1,2/CRV:5.3,6.3,10.1,12.1/rA:25SSOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:s1;;;;;;;s8;s1s9;s3;s2s11;s4s6s9;s5s7s11;s9;s10;s10;s11;s12;s12;s8;s8;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273763 0.000000 3.814124 3.215742 0.000000 4.674027 5.639681 6.683947 0.000000 5.714027 5.185356 2.608197 9.172092 0.000000 3.369225 5.150983 6.190968 2.321605 8.361416 0.000000 5.250727 4.810146 3.687176 9.534567 2.331439 8.357154 0.000000 4.162164 4.719445 4.463928 2.790163 6.919397 3.483643 7.806108 0.000000 2.861722 3.688535 4.284050 2.409924 6.766223 2.494639 7.208804 1.478183 0.000000 1.899592 3.173415 3.322053 3.760275 5.568836 2.872560 5.869114 2.457510 1.536495 0.000000 3.385263 2.879375 1.459154 7.198773 2.415482 6.318339 2.483451 5.371565 4.824576 3.608997 0.000000 3.243886 1.897021 2.469245 7.205613 3.580651 6.461997 3.002727 5.771465 4.983110 4.021277 1.538922 0.000000 3.416656 4.732239 5.694011 1.404779 8.071576 1.246245 8.306720 2.441952 1.530883 2.524279 6.056243 6.157172 0.000000 4.743009 4.242259 2.499202 8.688510 1.407645 7.695360 1.245392 6.756602 6.306418 5.022629 1.530705 2.509243 7.514296 0.000000 2.870789 3.086542 4.340552 2.691082 6.894344 3.121300 7.210180 2.180813 1.118189 2.166469 4.820167 4.647122 2.136686 6.347043 0.000000 2.458480 3.057522 2.293915 4.564993 4.623522 3.949514 5.229987 2.613835 2.183436 1.102276 2.859023 3.505979 3.473009 4.243746 2.629153 0.000000 2.434384 4.139074 3.938632 3.980231 5.885067 2.640830 6.176617 2.864850 2.192268 1.102919 4.139887 4.779775 2.663187 5.389058 3.075880 1.809049 0.000000 2.737756 3.034896 2.107385 6.777432 3.074117 5.595514 2.819864 5.159430 4.475885 3.066362 1.114640 2.150335 5.520421 2.130914 4.643555 2.548098 3.383466 0.000000 3.499972 2.479708 3.414593 7.839654 3.993550 6.858934 2.703056 6.640240 5.711543 4.657503 2.172268 1.100854 6.724814 2.693195 5.387941 4.299204 5.297049 2.481777 0.000000 4.199335 2.410962 2.726934 7.771440 3.649352 7.292830 3.353526 6.212604 5.572195 4.796628 2.191737 1.104286 6.848912 2.836118 5.112265 4.163917 5.641358 3.084165 1.808666 0.000000 4.957620 5.454604 5.414779 2.395366 7.892785 3.738093 8.801648 1.024745 2.109153 3.373093 6.350009 6.653700 2.598886 7.749459 2.602843 3.623140 3.727987 6.161060 7.526673 7.038363 0.000000 4.394464 4.544868 3.828846 3.729466 6.274634 4.382372 7.372154 1.024564 2.100711 2.718044 4.928857 5.386260 3.363819 6.250204 2.518274 2.443463 3.278096 4.908276 6.349167 5.690501 1.709437 0.000000 4.724732 4.181430 0.993112 7.447327 2.001112 6.969500 3.681393 5.040963 5.068772 4.104877 2.009012 3.201541 6.478400 2.436516 5.213369 3.033533 4.574495 2.679240 4.057670 3.306228 5.977792 4.319407 0.000000 5.243921 6.398761 7.563694 0.995372 10.002377 2.401983 10.260844 3.701262 3.282704 4.488770 7.993473 7.988065 1.973468 9.469459 3.586470 5.383418 4.550470 7.487724 8.544972 8.608646 3.274205 4.675091 8.331934 0.000000 6.578848 6.061089 3.601519 10.145108 0.993970 9.264576 2.437822 7.888001 7.742121 6.509207 3.294573 4.349409 9.023108 1.989659 7.879946 5.586766 6.764335 3.880175 4.598016 4.359214 8.862507 7.240021 2.953905 10.963199 0.000000 1.0451983 0.2287818 0.2140585 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32203 LenC2= 5639 LenP2D= 17773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.98D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1460.86101368662 -1460.75416838600 0.106845300626 -1461.10812999718 -0.353961611189 -1460.95831365315 0.149816344039 -1461.18690746126 -0.228593808114 -1461.22092862641 -0.034021165147 -1461.22195221423 -0.001023587828 -1461.22228364226 -0.000331428024 -1461.22230899526 -0.000025353005 -1461.22231187953 -0.000002884265 -1461.22232587319 -0.000013993662 -1461.22232610221 -0.000000229021 -1461.22232605812 0.000000044087 -1461.22232614342 -0.000000085302 -1461.22232614870 -0.000000005280 -1461.22232614897 -0.000000000261 -1461.22232614904 -0.000000000070 -1461.22232614903 0.000000000003 -1461.22232615 18 1.457448745051e+03 -5.854077932107e+03 1.735920291733e+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. -1.13129941e+00 -4.23354697e-01 1.06732864e+00 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 16 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007587806 -0.037038668 -0.016980097 0.024692652 0.054658067 -0.054823378 -0.010587270 -0.003394011 0.027100270 -0.027146983 -0.001639882 0.003478919 -0.007287628 -0.023822535 0.019834157 0.026840684 -0.047500317 -0.003225869 0.052574433 0.046571699 -0.014061024 -0.001293337 -0.002056781 -0.007642838 -0.004623465 0.001164252 0.008340531 -0.007060234 0.008267369 0.023463788 0.019298149 0.002977857 0.001768891 0.024423578 0.008851102 0.011313068 -0.040414207 0.025309660 0.010697714 -0.039177121 -0.032437039 -0.002049724 0.004105957 -0.004847402 0.002849669 0.000506196 -0.001806741 -0.005877153 -0.006276000 -0.000678652 -0.006482959 0.001323923 0.007080417 -0.002117143 -0.004304106 -0.003991195 0.000940711 0.001466995 -0.006947638 0.000614663 -0.009048840 -0.006610744 0.000833827 0.005692167 0.010728191 0.005514360 0.000266548 0.001204680 -0.000525661 0.003727666 0.003514902 0.000165997 -0.000111949 0.002443411 -0.003130718 0.054823378 0.018872670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1461.28814116673 -1461.28818185790 -0.000040691179 -1461.28818176648 0.000000091421 -1461.28818210248 -0.000000336000 -1461.28818220922 -0.000000106738 -1461.28818223069 -0.000000021465 -1461.28818223160 -0.000000000919 -1461.28818223169 -0.000000000086 -1461.28818223167 0.000000000017 -1461.28818223 9 1.456183943884e+03 -5.748833517414e+03 1.683614624150e+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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.105997 -88.105000 -18.845990 -18.818545 -18.797569 -18.781091 -18.775919 -13.984884 -10.067469 -10.043223 -9.994245 -9.957583 -9.944706 -9.926154 -7.704665 -7.703908 -5.729216 -5.728484 -5.723426 -5.723257 -5.713084 -5.711681 -1.048852 -1.024375 -0.971615 -0.952873 -0.945269 -0.821262 -0.752331 -0.720977 -0.679695 -0.648517 -0.613003 -0.584825 -0.549864 -0.524038 -0.505316 -0.470934 -0.459434 -0.446749 -0.442154 -0.434435 -0.422767 -0.409242 -0.389887 -0.382289 -0.378056 -0.375822 -0.371372 -0.353023 -0.342114 -0.333204 -0.328112 -0.315955 -0.309205 -0.286143 -0.280279 -0.258140 -0.246062 -0.242902 -0.212167 -0.207709 -0.188216 -0.098814 -0.081249 -0.060173 -0.006103 0.006042 0.010475 0.030729 0.056745 0.081927 0.093785 0.102214 0.110345 0.122360 0.126635 0.127224 0.139406 0.148628 0.158353 0.178228 0.182747 0.191694 0.205561 0.217937 0.224406 0.230488 0.255726 0.267142 0.278136 0.290148 0.305938 0.307866 0.327795 0.345952 0.360703 0.369896 0.377523 0.384909 0.391631 0.403470 0.421303 0.442151 0.452204 0.473570 0.479858 0.496249 0.498542 0.505772 0.538507 0.563437 0.573307 0.592616 0.598416 0.603288 0.612319 0.615656 0.633125 0.650763 0.669952 0.692464 0.706990 0.713351 0.727195 0.750785 0.761274 0.790346 0.803195 0.812996 0.817348 0.832861 0.854534 0.897587 0.903316 0.906540 0.937974 0.960429 0.968647 0.990960 1.003832 1.019472 1.046943 1.099530 1.104319 1.131376 1.185519 1.224897 1.276234 1.340802 1.422307 1.502185 1.563294 1.632856 1.683575 1.709876 5.084378 5.137825 5.140411 5.162256 5.198141 5.203699 7.340067 7.374223 22.336896 22.371808 22.527614 22.549233 22.589531 22.643647 31.464377 41.397815 41.442874 41.486545 41.512907 41.524985 191.565241 191.597144 121.096457 121.096481 29.116577 29.116196 29.116924 29.118282 29.116978 22.049520 15.956931 15.957449 15.958944 15.958743 15.956556 15.955943 18.395842 18.395485 17.455317 17.454609 17.463303 17.462327 17.476728 17.477494 2.502919 2.511758 2.816211 2.572596 2.857991 1.756573 1.785402 1.807976 1.945344 1.900079 1.902734 1.955341 1.888295 1.791592 1.759833 1.271827 1.367598 2.483547 1.496172 1.878802 1.522214 1.892007 1.487092 1.666925 2.240385 1.646310 1.550742 1.489068 2.077814 1.711717 2.119092 1.896963 2.339610 2.238870 2.125484 2.460678 2.237660 2.397878 1.959092 1.927092 1.699606 2.521829 2.330779 2.308169 2.018943 1.981571 1.972740 1.597302 1.891341 1.239264 1.375547 2.176655 1.713631 1.596596 2.026382 1.858836 1.639084 1.571222 1.465844 1.735473 1.794829 1.425711 1.863060 1.526332 1.638075 1.908597 2.274285 1.439846 1.523227 1.327150 1.690328 1.660135 1.646126 1.638914 1.786160 1.576640 1.850520 2.067511 2.203243 2.179680 1.685485 2.581912 2.761873 2.501381 3.091399 2.589195 2.682777 2.509041 2.396258 2.704567 2.593999 2.522117 2.544462 2.520920 2.456651 2.584117 2.399023 2.564071 2.450905 2.408593 2.499128 2.671672 2.692689 2.822814 2.701926 3.018324 2.841378 2.796070 2.760095 2.887256 2.913929 3.072305 2.834152 3.201392 2.983592 2.860094 3.015593 3.177906 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6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74116 1.22717 0.97999 1.00691 1.09082 0.92026 1.80486 1.78917 1.79729 0.21027 0.21335 0.21161 0.77513 0.55754 0.67690 0.81900 0.55749 0.57834 0.74115 1.22719 0.97966 1.00737 1.09069 0.89970 1.79292 1.78861 1.81016 0.21211 0.21357 0.20943 0.62303 0.54844 0.84581 0.47757 0.56446 0.90827 1.13233 0.85950 0.94216 0.91842 1.15662 1.30520 0.98405 0.43582 0.51016 0.22070 1.13236 0.85939 0.95260 0.89234 1.00582 1.20562 1.23454 0.22914 0.43975 0.48112 1.13233 0.85946 0.94848 0.88391 1.11835 1.26339 1.07182 0.37009 0.51727 0.29822 1.13255 0.85913 0.97961 0.85159 1.29002 1.04319 1.03882 0.44604 0.24004 0.33692 1.13256 0.85912 0.98075 0.85096 1.14797 1.01919 1.20280 0.28472 0.35426 0.37378 1.15930 0.83120 0.82897 0.79458 0.95712 1.17367 0.94786 0.18889 0.50636 0.23674 1.17437 0.81410 0.73629 0.55469 0.86399 0.91307 0.81788 0.02064 0.15690 0.03565 1.17437 0.81410 0.71768 0.80790 0.87199 0.94930 0.81238 0.15533 0.27934 0.16050 1.17441 0.81409 0.74658 0.54416 0.81489 0.93210 0.81625 0.07912 0.13336 0.01511 1.17435 0.81419 0.71948 0.78312 0.82637 0.92532 0.88687 0.14507 0.21767 0.17650 1.17472 0.81394 0.81534 0.22545 0.81763 0.82895 0.76316 0.07366 0.09700 0.16819 1.17470 0.81390 0.81231 0.24222 0.91759 0.72441 0.77753 0.11720 0.17238 0.08153 0.50647 0.23656 0.50193 0.15527 0.50420 0.20112 0.50142 0.23042 0.50576 0.20035 0.50466 0.22286 0.49504 0.20072 0.49966 0.21390 0.47186 0.14470 0.47120 0.14719 0.46594 0.13048 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 S O O O O O N C C C C C C H H H H H H H H H H H 0.042753 0.059883 -0.464953 -0.432669 -0.463329 -0.217926 -0.206109 -0.624687 -0.087556 -0.742894 -0.070079 -0.668936 0.221962 0.166251 0.256969 0.342804 0.294674 0.268158 0.293888 0.272474 0.304241 0.286445 0.383441 0.381608 0.403589 0.00000 3.93701952e-01 7.66179616e-01 1.51747518e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0007 1.9474 3.8570 4.4352 -78.3904 -100.9528 -98.7231 0.3626 11.8664 -0.5050 14.2983 -8.2640 -6.0343 0.3626 11.8664 -0.5050 -70.2629 -48.5543 187.9726 22.5949 0.4281 93.4230 28.6838 -9.3805 64.1010 -4.1367 -3839.0425 -618.4545 -1131.8895 -129.1170 225.5102 -324.0901 -22.8641 -238.1923 17.6130 -888.7229 -793.6654 -310.4565 22.6601 -136.5076 -123.4608 0 -1461.2881822 5.269E-9 3.015E-5 10.6304733,-6.1441091,-4.4863642,0.2695879,8.8223429,-0.3754851 C01 [X(C6H11N1O5S2)] 0.393702 0.7661796 1.5174752 @ -0.000058442 -0.000078807 0.000046387 0.000079688 0.000091205 0.000022369 -0.000023468 0.000015813 0.000026604 -0.000022377 0.000015696 0.000007567 -0.000017652 -0.000000550 -0.000016619 0.000005692 0.000022960 0.000029586 -0.000013074 -0.000001522 0.000000041 -0.000001693 -0.000025567 0.000046844 0.000041910 -0.000035840 -0.000064586 -0.000013929 0.000005268 -0.000061193 0.000056474 -0.000047209 -0.000016219 -0.000080652 -0.000012940 -0.000063828 0.000019595 -0.000025451 -0.000030460 0.000015979 0.000022715 0.000010867 -0.000005296 0.000006193 0.000010282 0.000005444 -0.000004222 0.000008191 0.000005527 0.000002260 0.000013422 -0.000003003 0.000007441 0.000013915 0.000016343 -0.000007582 0.000024336 -0.000002657 0.000009609 0.000003912 -0.000020916 0.000018562 -0.000006564 0.000010123 0.000023144 0.000005443 0.000004294 0.000000224 -0.000006994 0.000003101 -0.000001973 0.000002011 -0.000001013 0.000000572 -0.000005314 230.1978999999999 AuxInfo=1/0/N:10,12,9,11,13,14,8,3,4,6,5,7,1,2/CRV:5.3,6.3,10.1,12.1/rA:25SSOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:s1;;;;;;;s8;s1s9;s3;s2s11;s4s6s9;s5s7s11;s9;s10;s10;s11;s12;s12;s8;s8;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000193536 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H11NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1978999999999 0 1 AuxInfo=1/0/N:10,12,9,11,13,14,8,3,4,6,5,7,1,2/CRV:5.3,6.3,10.1,12.1/rA:25SSOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:s1;;;;;;;s8;s1s9;s3;s2s11;s4s6s9;s5s7s11;s9;s10;s10;s11;s12;s12;s8;s8;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26915.inp" -scrdir="/scratch/" chk=000193536-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193536 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 32 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000049 0.097867 0.030315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.666489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.7467715891 178 404 178 63 63 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 0 230.1978999999999 AuxInfo=1/0/N:10,12,9,11,13,14,8,3,4,6,5,7,1,2/CRV:5.3,6.3,10.1,12.1/rA:25SSOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:s1;;;;;;;s8;s1s9;s3;s2s11;s4s6s9;s5s7s11;s9;s10;s10;s11;s12;s12;s8;s8;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273763 0.000000 3.814124 3.215741 0.000000 4.674027 5.639681 6.683947 0.000000 5.714027 5.185356 2.608197 9.172092 0.000000 3.369225 5.150983 6.190967 2.321606 8.361416 0.000000 5.250727 4.810146 3.687176 9.534567 2.331438 8.357154 0.000000 4.162163 4.719444 4.463928 2.790163 6.919396 3.483643 7.806107 0.000000 2.861723 3.688535 4.284050 2.409924 6.766223 2.494639 7.208805 1.478183 0.000000 1.899592 3.173415 3.322053 3.760276 5.568836 2.872560 5.869114 2.457510 1.536495 0.000000 3.385264 2.879376 1.459154 7.198773 2.415481 6.318340 2.483450 5.371565 4.824577 3.608998 0.000000 3.243887 1.897021 2.469245 7.205613 3.580651 6.461997 3.002728 5.771465 4.983111 4.021277 1.538923 0.000000 3.416657 4.732239 5.694012 1.404778 8.071576 1.246245 8.306720 2.441953 1.530884 2.524279 6.056244 6.157173 0.000000 4.743009 4.242259 2.499202 8.688510 1.407645 7.695359 1.245392 6.756601 6.306419 5.022628 1.530705 2.509243 7.514296 0.000000 2.870789 3.086542 4.340552 2.691082 6.894344 3.121300 7.210180 2.180813 1.118189 2.166469 4.820167 4.647122 2.136686 6.347043 0.000000 2.458480 3.057522 2.293915 4.564994 4.623521 3.949514 5.229986 2.613835 2.183437 1.102276 2.859023 3.505980 3.473010 4.243745 2.629153 0.000000 2.434385 4.139074 3.938632 3.980231 5.885067 2.640830 6.176618 2.864849 2.192268 1.102918 4.139887 4.779775 2.663187 5.389058 3.075879 1.809048 0.000000 2.737755 3.034896 2.107384 6.777433 3.074117 5.595514 2.819864 5.159430 4.475886 3.066362 1.114639 2.150335 5.520422 2.130913 4.643555 2.548098 3.383467 0.000000 3.499972 2.479708 3.414593 7.839655 3.993550 6.858934 2.703056 6.640240 5.711544 4.657503 2.172269 1.100854 6.724815 2.693195 5.387941 4.299204 5.297050 2.481777 0.000000 4.199335 2.410962 2.726934 7.771440 3.649352 7.292831 3.353526 6.212604 5.572195 4.796629 2.191738 1.104285 6.848913 2.836118 5.112265 4.163917 5.641358 3.084165 1.808666 0.000000 4.957620 5.454604 5.414778 2.395366 7.892785 3.738093 8.801648 1.024745 2.109153 3.373093 6.350009 6.653700 2.598886 7.749458 2.602843 3.623140 3.727986 6.161060 7.526673 7.038363 0.000000 4.394464 4.544868 3.828846 3.729466 6.274634 4.382372 7.372154 1.024565 2.100712 2.718044 4.928857 5.386260 3.363820 6.250203 2.518274 2.443463 3.278096 4.908276 6.349167 5.690501 1.709437 0.000000 4.724731 4.181430 0.993112 7.447327 2.001112 6.969499 3.681392 5.040962 5.068772 4.104877 2.009011 3.201541 6.478400 2.436516 5.213368 3.033533 4.574494 2.679239 4.057670 3.306228 5.977791 4.319407 0.000000 5.243921 6.398761 7.563694 0.995372 10.002377 2.401983 10.260844 3.701262 3.282704 4.488770 7.993474 7.988065 1.973468 9.469459 3.586471 5.383419 4.550470 7.487724 8.544973 8.608646 3.274206 4.675092 8.331934 0.000000 6.578848 6.061089 3.601519 10.145108 0.993970 9.264575 2.437822 7.888001 7.742121 6.509207 3.294572 4.349409 9.023108 1.989659 7.879945 5.586765 6.764335 3.880175 4.598016 4.359214 8.862506 7.240020 2.953905 10.963199 0.000000 C6H11NO5S2 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 0 230.1978999999999 AuxInfo=1/0/N:10,12,9,11,13,14,8,3,4,6,5,7,1,2/CRV:5.3,6.3,10.1,12.1/rA:25SSOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:s1;;;;;;;s8;s1s9;s3;s2s11;s4s6s9;s5s7s11;s9;s10;s10;s11;s12;s12;s8;s8;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0451983 0.2287818 0.2140585 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32203 LenC2= 5639 LenP2D= 17773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.98D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1460.91093846216 -1460.35104631838 0.559892143779 -1461.11908788722 -0.768041568837 -1461.25521955382 -0.136131666601 -1461.26185154106 -0.006631987239 -1461.28431794174 -0.022466400685 -1461.28789039650 -0.003572454762 -1461.28804800498 -0.000157608473 -1461.28810268813 -0.000054683157 -1461.28810873791 -0.000006049777 -1461.28815879171 -0.000050053798 -1461.28815886406 -0.000000072353 -1461.28815886725 -0.000000003185 -1461.28815903954 -0.000000172288 -1461.28815905169 -0.000000012155 -1461.28815905197 -0.000000000279 -1461.28815905208 -0.000000000113 -1461.28815905212 -0.000000000038 -1461.28815905 18 1.456183925798e+03 -5.748833265887e+03 1.683614409448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.29D-15 1.28D-09 XBig12= 2.24D+02 6.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.29D-15 1.28D-09 XBig12= 9.46D+01 2.21D+00. 75 vectors produced by pass 2 Test12= 9.29D-15 1.28D-09 XBig12= 6.93D-01 9.01D-02. 75 vectors produced by pass 3 Test12= 9.29D-15 1.28D-09 XBig12= 6.05D-04 2.71D-03. 60 vectors produced by pass 4 Test12= 9.29D-15 1.28D-09 XBig12= 1.45D-07 3.69D-05. 7 vectors produced by pass 5 Test12= 9.29D-15 1.28D-09 XBig12= 8.13D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 9.29D-15 1.28D-09 XBig12= 1.16D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.338 2.064 111.853 -4.514 3.486 102.039 256.205 11.689 209.556 -21.970 19.747 233.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1021.900S 2017-10-22T11:45:02.000+02:00 -88.10600 -88.10501 -18.84599 -18.81854 -18.79757 -18.78109 -18.77592 -13.98489 -10.06747 -10.04322 -9.99425 -9.95758 -9.94471 -9.92616 -7.70467 -7.70392 -5.72922 -5.72850 -5.72343 -5.72327 -5.71309 -5.71169 -1.04885 -1.02437 -0.97162 -0.95287 -0.94527 -0.82126 -0.75233 -0.72098 -0.67970 -0.64852 -0.61300 -0.58483 -0.54986 -0.52404 -0.50532 -0.47093 -0.45943 -0.44675 -0.44215 -0.43444 -0.42277 -0.40924 -0.38989 -0.38229 -0.37806 -0.37582 -0.37137 -0.35302 -0.34212 -0.33320 -0.32811 -0.31596 -0.30921 -0.28614 -0.28028 -0.25814 -0.24606 -0.24290 -0.21217 -0.20771 -0.18822 -0.09882 -0.08125 -0.06017 -0.00610 0.00604 0.01048 0.03073 0.05675 0.08193 0.09379 0.10222 0.11034 0.12236 0.12664 0.12723 0.13941 0.14863 0.15835 0.17823 0.18274 0.19170 0.20557 0.21790 0.22439 0.23049 0.25572 0.26713 0.27817 0.29013 0.30596 0.30783 0.32779 0.34596 0.36070 0.36987 0.37751 0.38493 0.39164 0.40345 0.42132 0.44213 0.45219 0.47357 0.47986 0.49625 0.49855 0.50577 0.53850 0.56344 0.57330 0.59261 0.59841 0.60329 0.61232 0.61567 0.63311 0.65077 0.66997 0.69245 0.70699 0.71335 0.72722 0.75080 0.76128 0.79034 0.80319 0.81297 0.81732 0.83286 0.85453 0.89759 0.90331 0.90654 0.93798 0.96043 0.96864 0.99096 1.00383 1.01947 1.04694 1.09953 1.10431 1.13138 1.18553 1.22490 1.27623 1.34080 1.42230 1.50219 1.56327 1.63286 1.68356 1.70988 5.08438 5.13781 5.14040 5.16225 5.19813 5.20367 7.34006 7.37421 22.33690 22.37181 22.52761 22.54923 22.58953 22.64365 31.46437 41.39781 41.44287 41.48654 41.51291 41.52499 191.56523 191.59714 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 S O O O O O N C C C C C C H H H H H H H H H H H 0.042810 0.059871 -0.464968 -0.432656 -0.463347 -0.217882 -0.206113 -0.624695 -0.087547 -0.743020 -0.069983 -0.668948 0.221899 0.166276 0.256986 0.342813 0.294688 0.268138 0.293878 0.272474 0.304230 0.286451 0.383437 0.381621 0.403588 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 S S O O O O O N C C C C C C 0.042810 0.059871 -0.081531 -0.051035 -0.059759 -0.217882 -0.206113 -0.034014 0.169439 -0.105519 0.198155 -0.102596 0.221899 0.166276 0.00000 -7.31569648e-01 1.42594467e+00 6.90133328e-01 1.71337646e+02 2.06366975e+00 1.11853083e+02 -4.51391077e+00 3.48553277e+00 1.02038585e+02 -3.9637 -0.0011 -0.0007 0.0018 4.6946 13.1768 16.0693 26.7259 33.2703 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 13.9297 26.6252 33.2315 50.2801 56.0928 68.9637 83.4139 124.2828 138.8311 190.5947 242.5948 260.3920 262.8485 278.6601 289.8019 307.3000 324.4824 379.8735 400.6475 417.6334 472.2777 492.4648 538.5447 543.8973 588.9876 596.6884 637.5464 638.7148 670.3854 710.6148 723.0264 779.2050 800.8873 871.8615 922.3007 986.9250 1010.6375 1042.4164 1049.0737 1059.3560 1109.5481 1160.6991 1170.1906 1215.5157 1240.0138 1248.4925 1262.7199 1278.1656 1285.4736 1317.5313 1332.0212 1354.8068 1386.5296 1420.3025 1428.9331 1631.0820 1673.3348 1677.8543 2877.6385 2922.8267 3026.6707 3031.3040 3111.2992 3119.0187 3462.4059 3517.0527 3531.7157 3539.1992 3594.7575 6.3055 7.0934 8.1950 11.2515 5.7922 7.2880 7.2135 6.0343 8.6001 5.3696 4.3492 2.2699 1.8654 2.2410 1.6036 2.6280 4.7269 4.5269 3.5852 7.2386 3.9726 6.7802 3.8180 2.4992 2.0368 1.3823 2.2915 1.7868 2.5215 5.3725 3.6553 2.8006 3.0423 2.9411 1.8406 2.6499 3.9061 2.0234 2.2010 4.3236 2.4326 1.1249 1.2107 1.4023 1.1177 1.4517 1.6424 1.4972 1.3854 1.3189 1.2308 1.2946 1.8624 1.1010 1.1107 1.0925 9.9135 9.2143 1.0796 1.0811 1.0581 1.0575 1.1079 1.1066 1.0447 1.0641 1.0652 1.0648 1.0985 0.0007 0.0030 0.0053 0.0168 0.0107 0.0204 0.0296 0.0549 0.0977 0.1149 0.1508 0.0907 0.0759 0.1025 0.0793 0.1462 0.2932 0.3849 0.3391 0.7439 0.5221 0.9688 0.6524 0.4356 0.4163 0.2900 0.5488 0.4295 0.6677 1.5984 1.1258 1.0019 1.1497 1.3172 0.9225 1.5207 2.3506 1.2954 1.4272 2.8587 1.7644 0.8929 0.9768 1.2207 1.0126 1.3332 1.5429 1.4412 1.3488 1.3490 1.2867 1.4001 2.1095 1.3086 1.3362 1.7125 16.3547 15.2834 5.2674 5.4414 5.7107 5.7250 6.3189 6.3426 7.3791 7.7548 7.8278 7.8586 8.3635 11.2097 0.9222 0.7249 2.5422 2.7128 0.4817 2.4927 2.1609 1.5410 1.6937 2.2850 58.6795 27.9495 30.2066 24.9523 27.8599 6.6249 30.0199 11.9205 2.9539 56.5448 3.3049 11.4190 57.1846 73.1892 7.0591 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