Gaussian 09 GINC-KIMIK2019 CBGUSER 000247685 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.15609999999998 0 1 AuxInfo=1/0/N:12,8,10,7,11,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.1/rA:23SOO1NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s4;s2s5;s6;s1;s1s3s4;s7;s2s10;s8;s5;s5;s4;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19522.inp" -scrdir="/scratch/" chk=000247685.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 000247685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 8 10 10 11 12 12 12 8 9 6 11 9 5 9 15 6 13 14 7 10 16 12 17 18 11 19 20 21 22 23 1.8294 1.8079 1.4057 1.3974 1.2082 1.4848 1.382 1.0185 1.4837 1.1245 1.1182 1.3727 1.4421 1.0722 1.51 1.1069 1.1142 1.3706 1.0729 1.0672 1.0998 1.0983 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 5 5 9 4 4 4 6 6 13 2 2 5 6 6 10 1 1 1 12 12 17 1 1 3 7 7 11 2 2 10 8 8 8 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 11 9 15 15 6 13 14 13 14 14 5 7 7 10 16 16 12 17 18 17 18 18 3 4 4 11 19 19 10 20 20 21 22 23 22 23 23 101.4427 105.6799 120.1634 116.2835 122.001 110.9949 109.6122 108.6394 110.4803 110.375 106.6244 114.4436 110.2304 135.3253 106.7375 128.0833 125.1778 108.6924 107.4265 109.4568 112.2641 111.7772 107.1059 122.4759 111.3138 126.1547 106.8145 125.1502 128.0353 110.5375 113.1143 136.3482 112.1145 112.6237 110.8716 107.0858 106.8103 107.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 11 11 6 6 9 9 9 15 15 15 5 5 15 15 4 4 13 13 14 14 2 2 5 5 6 6 16 16 1 1 1 17 17 17 18 18 18 7 7 19 19 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 8 8 8 9 9 6 6 11 11 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 12 17 18 3 4 5 7 10 20 6 13 14 6 13 14 1 3 1 3 2 7 2 7 2 7 10 16 10 16 11 19 11 19 21 22 23 21 22 23 21 22 23 2 20 2 20 118.2968 -120.007 -4.0404 2.6188 -174.8233 179.8321 0.0867 -0.1355 179.8376 118.541 -3.7751 -119.9249 -47.5362 -169.8523 73.9979 -173.9932 8.6795 -8.7311 173.9416 -103.5194 76.1409 18.291 -162.0487 135.9689 -44.3709 -0.0093 -179.5914 -179.6797 0.7382 -0.0737 179.9684 179.5239 -0.434 -62.2039 58.6545 178.5191 179.1015 -60.0401 59.8245 58.7158 179.5742 -60.5612 0.1311 -179.8331 -179.9127 0.1231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4336 LenP2D= 14329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.74D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00167 0.00474 0.00588 0.00854 0.00938 0.01484 0.01839 0.02039 0.02315 0.02547 0.04484 0.04781 0.04959 0.05257 0.05497 0.05671 0.05843 0.06404 0.06540 0.10149 0.11668 0.13143 0.13696 0.14779 0.15653 0.15902 0.15983 0.16018 0.16068 0.16122 0.19869 0.21540 0.22011 0.22347 0.22675 0.23591 0.24345 0.24641 0.24928 0.25764 0.30991 0.31304 0.31952 0.32209 0.32842 0.33109 0.33644 0.33812 0.33861 0.34432 0.35252 0.36907 0.37298 0.38190 0.38971 0.42214 0.44018 0.44602 0.47831 0.48035 0.53780 0.86601 RFO step: Lambda=-9.59146971D-09. 1 2 3 0.00167546 0.00000161 0.00000000 0.00000114 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.58353 3.55610 2.67227 2.65643 2.37730 2.79715 2.60144 1.93142 2.82762 2.08778 2.09196 2.62158 2.73912 2.05728 2.89818 2.08338 2.08444 2.61497 2.05600 2.05274 2.08500 2.08624 2.09262 1.70458 1.86240 2.12526 2.06958 2.08782 1.96956 1.85498 1.92648 1.94783 1.88742 1.87567 2.04879 1.90516 2.32907 1.87447 2.19687 2.21184 1.96503 1.82715 1.83604 1.96812 1.94550 1.91397 2.15272 1.94838 2.18207 1.86264 2.21612 2.20442 1.92011 2.01764 2.34543 1.92896 1.94872 1.91780 1.89411 1.88438 1.88820 1.55294 -2.58627 -0.56914 0.11934 -3.02923 -3.12678 -0.00245 0.00381 -3.13783 2.36918 0.22881 -1.79993 -0.73719 -2.87756 1.37689 -3.08806 0.04641 0.01795 -3.13077 -1.19902 1.96503 0.88854 -2.23060 2.94803 -0.17110 0.00026 -3.13840 3.12074 -0.01792 0.00206 -3.13958 3.14069 -0.00096 -1.08848 1.02170 3.11685 3.13190 -1.04111 1.05404 0.97015 3.08032 -1.10771 -0.00364 3.13801 3.13800 -0.00353 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 0.00001 0.00003 -0.00004 0.00001 0.00010 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00008 -0.00003 0.00006 -0.00001 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00005 -0.00005 0.00005 0.00015 -0.00009 -0.00003 -0.00001 -0.00008 0.00013 -0.00012 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00004 0.00007 0.00001 -0.00008 -0.00002 -0.00001 0.00148 0.00158 0.00152 0.00069 0.00064 0.00002 -0.00003 0.00004 0.00004 -0.00039 -0.00044 -0.00040 -0.00048 -0.00053 -0.00050 0.00045 0.00040 0.00055 0.00049 0.00027 0.00034 0.00024 0.00032 0.00029 0.00036 0.00001 0.00006 -0.00006 -0.00001 0.00001 -0.00008 -0.00003 -0.00013 -0.00019 -0.00022 -0.00019 -0.00040 -0.00043 -0.00040 -0.00027 -0.00030 -0.00027 -0.00003 -0.00004 0.00006 0.00006 -0.00004 0.00008 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00006 -0.00001 0.00001 0.00006 -0.00006 -0.00003 0.00005 0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00057 0.00061 0.00058 0.00010 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00014 0.00013 0.00009 -0.00009 -0.00009 -0.00014 0.00013 0.00003 0.00036 0.00026 0.00026 0.00023 0.00030 0.00027 0.00025 0.00022 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00015 -0.00017 -0.00019 -0.00023 -0.00024 -0.00027 -0.00018 -0.00019 -0.00022 0.00000 0.00003 -0.00001 0.00002 -0.00011 0.00017 0.00001 0.00002 -0.00006 0.00004 0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00006 -0.00005 0.00001 -0.00003 0.00003 0.00006 -0.00007 0.00001 0.00005 0.00001 -0.00006 0.00000 0.00005 -0.00005 0.00009 0.00020 -0.00013 -0.00004 -0.00002 -0.00010 0.00011 -0.00012 0.00001 0.00000 -0.00007 0.00007 0.00001 -0.00001 0.00001 0.00008 0.00004 0.00000 -0.00010 -0.00001 -0.00002 0.00205 0.00218 0.00210 0.00079 0.00064 0.00002 -0.00002 0.00004 0.00001 -0.00025 -0.00031 -0.00031 -0.00057 -0.00063 -0.00063 0.00058 0.00042 0.00090 0.00075 0.00053 0.00058 0.00054 0.00059 0.00054 0.00058 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00006 -0.00001 -0.00010 -0.00034 -0.00038 -0.00038 -0.00063 -0.00067 -0.00067 -0.00045 -0.00049 -0.00049 -0.00004 -0.00001 0.00005 0.00008 3.58342 3.55627 2.67228 2.65645 2.37724 2.79719 2.60149 1.93141 2.82760 2.08777 2.09195 2.62158 2.73913 2.05730 2.89819 2.08338 2.08447 2.61498 2.05602 2.05275 2.08504 2.08625 2.09262 1.70461 1.86238 2.12526 2.06963 2.08777 1.96957 1.85495 1.92651 1.94789 1.88735 1.87568 2.04884 1.90516 2.32901 1.87447 2.19692 2.21179 1.96513 1.82735 1.83592 1.96808 1.94549 1.91387 2.15283 1.94826 2.18208 1.86264 2.21606 2.20449 1.92012 2.01763 2.34544 1.92904 1.94877 1.91780 1.89401 1.88437 1.88818 1.55499 -2.58408 -0.56704 0.12014 -3.02859 -3.12676 -0.00246 0.00385 -3.13782 2.36893 0.22851 -1.80024 -0.73776 -2.87819 1.37625 -3.08748 0.04683 0.01886 -3.13001 -1.19849 1.96560 0.88908 -2.23001 2.94857 -0.17052 0.00025 -3.13837 3.12069 -0.01793 0.00209 -3.13965 3.14068 -0.00106 -1.08881 1.02131 3.11647 3.13127 -1.04179 1.05336 0.96970 3.07983 -1.10820 -0.00368 3.13800 3.13805 -0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.006353 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.589215e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 8 10 10 11 12 12 12 8 9 6 11 9 5 9 15 6 13 14 7 10 16 12 17 18 11 19 20 21 22 23 1.8963 1.8818 1.4141 1.4057 1.258 1.4802 1.3766 1.0221 1.4963 1.1048 1.107 1.3873 1.4495 1.0887 1.5336 1.1025 1.103 1.3838 1.088 1.0863 1.1033 1.104 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 5 5 9 4 4 4 6 6 13 2 2 5 6 6 10 1 1 1 12 12 17 1 1 3 7 7 11 2 2 10 8 8 8 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 11 9 15 15 6 13 14 13 14 14 5 7 7 10 16 16 12 17 18 17 18 18 3 4 4 11 19 19 10 20 20 21 22 23 22 23 23 97.6653 106.7074 121.7682 118.5779 119.6233 112.8477 106.2824 110.3792 111.6024 108.1411 107.4682 117.3869 109.1575 133.4457 107.399 125.8714 126.7294 112.588 104.6881 105.1976 112.765 111.4692 109.6624 123.3417 111.6338 125.0232 106.7213 126.9745 126.3042 110.0143 115.6025 134.3833 110.5212 111.6536 109.8821 108.5246 107.9672 108.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 11 11 6 6 9 9 9 15 15 15 5 5 15 15 4 4 13 13 14 14 2 2 5 5 6 6 16 16 1 1 1 17 17 17 18 18 18 7 7 19 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 8 8 8 9 9 6 6 11 11 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 12 17 18 3 4 5 7 10 20 6 13 14 6 13 14 1 3 1 3 2 7 2 7 2 7 10 16 10 16 11 19 11 19 21 22 23 21 22 23 21 22 23 2 20 2 88.9769 -148.1823 -32.6095 6.8379 -173.5624 -179.1512 -0.1401 0.2184 -179.7843 135.744 13.1099 -103.1283 -42.238 -164.872 78.8897 -176.9327 2.659 1.0286 -179.3797 -68.699 112.5878 50.9094 -127.8038 168.9099 -9.8033 0.0149 -179.817 178.8053 -1.0265 0.1181 -179.885 179.9482 -0.0549 -62.3651 58.5389 178.5821 179.4446 -59.6515 60.3918 55.5855 176.4895 -63.4673 -0.2088 179.7947 179.7943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.15609999999998 AuxInfo=1/0/N:12,8,10,7,11,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.1/rA:23SOO1NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s4;s2s5;s6;s1;s1s3s4;s7;s2s10;s8;s5;s5;s4;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.415706 0.000000 2.659733 4.146441 0.000000 2.644761 3.336908 2.310825 0.000000 4.067310 2.429658 2.862580 1.484847 0.000000 4.872641 1.405665 3.950186 2.446375 1.483690 0.000000 5.641391 2.279156 5.189079 3.341128 2.642362 1.372670 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0.00001 0.00371 0.00249 0.00151 -0.00012 -0.00161 -0.00041 -0.00309 -0.00055 -0.00149 -0.00198 0.00021 -0.01033 -0.01247 0.01253 -0.01962 -0.01835 -0.00667 0.00180 -0.00702 0.01213 0.01556 0.02235 0.03623 -0.00374 0.06706 -0.05041 -0.01856 0.00878 0.01952 0.12690 -0.00755 0.10012 -0.07040 -0.00236 0.00833 0.00722 -0.04110 -0.08972 -0.00081 0.14680 0.06635 -0.03995 0.15335 0.04833 -0.01284 0.15468 -0.12144 0.16687 -0.16753 -0.46112 0.27262 -0.02017 -0.22834 -0.40364 0.25537 2.21057 0.17331 -0.07740 0.22764 0.07851 0.04475 0.40302 0.20580 -0.11190 -0.10791 0.13366 -0.43835 -0.52111 0.16421 0.13685 -0.14884 0.08727 -0.12302 -0.05730 -0.01071 0.16181 -0.02497 -0.00827 0.24216 0.04302 0.08069 0.18992 0.30034 -0.28747 -0.48265 -0.07068 0.01294 -0.38323 -0.38063 0.22429 0.04322 -0.20838 -0.01118 0.05303 -0.82912 -0.07538 -0.56299 0.12067 0.29323 0.20758 -0.15686 0.16897 0.06264 0.11678 0.34870 -0.97270 0.63489 -0.72767 0.04897 0.64568 -0.24269 0.35761 2.12698 0.25327 -0.26012 -0.81570 -0.13183 -0.08721 -0.16882 0.02572 -0.04175 -0.07854 0.01734 0.07814 0.09833 -0.14516 -0.18223 -0.01368 -0.01003 0.00642 -0.10716 0.00417 0.02368 -0.11635 -0.00345 -0.00333 0.00024 -0.00609 -0.03635 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74102 1.22739 0.97709 1.00848 1.07330 0.83323 1.79397 1.80378 1.79980 0.21127 0.21006 0.21066 0.64679 0.76768 0.71767 0.43440 0.75001 0.64515 1.13242 0.85923 0.96285 0.88619 1.10695 1.15138 1.16053 0.28173 0.36320 0.31413 1.13243 0.85926 0.97207 0.82621 1.22360 1.12175 1.07211 0.40053 0.35344 0.22500 1.15917 0.83118 0.82600 0.68852 0.98671 1.10742 1.01414 0.17115 0.34817 0.20388 1.17425 0.81427 0.72540 0.71535 0.80579 0.88290 0.97163 0.04994 0.12539 0.23998 1.17442 0.81406 0.77154 0.30223 0.91515 0.86343 0.76249 -0.05538 0.10611 -0.03514 1.17430 0.81422 0.74896 0.51287 0.86439 0.84234 0.94933 0.09872 0.19074 0.22041 1.17428 0.81426 0.72084 0.76350 0.83193 0.95568 0.88096 0.07743 0.24852 0.15813 1.17446 0.81429 0.79308 0.33722 0.86128 0.82115 0.85566 0.12694 0.16865 0.09903 1.17434 0.81425 0.75592 0.46481 0.90147 0.84268 0.89895 0.18418 0.21334 0.01192 1.17443 0.81414 0.77524 0.44700 0.75805 0.82512 0.97748 0.10310 0.18627 0.12118 1.17423 0.81439 0.72746 0.64951 0.87869 0.92332 0.91850 0.12773 0.20816 0.20800 0.49290 0.23023 0.50647 0.25181 0.49269 0.18123 0.51816 0.21136 0.50945 0.23026 0.49725 0.20596 0.51672 0.22099 0.51901 0.21324 0.51006 0.25370 0.51216 0.26174 0.51221 0.26810 -1.5553 0.4170 -2.1384 2.6769 -66.2155 -78.5394 -77.1828 -0.4378 2.9074 3.5890 7.7638 -4.5602 -3.2036 -0.4378 2.9074 3.5890 -72.0889 -45.8372 13.1068 -31.1145 20.4822 17.1083 -46.9870 -8.9926 11.0475 2.6523 -3941.6130 -358.7481 -348.7210 -179.7698 27.2637 -110.2996 17.5690 -11.9348 18.0184 -762.0432 -743.9699 -120.0240 26.8770 -10.2846 -45.4708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:12,8,10,7,11,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.1/rA:23SOO1NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s4;s2s5;s6;s1;s1s3s4;s7;s2s10;s8;s5;s5;s4;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.242315 0.000000 2.779586 4.420823 0.000000 2.710425 3.098317 2.337837 0.000000 4.142533 2.487026 2.887420 1.480189 0.000000 5.058845 1.414106 4.153275 2.479893 1.496312 0.000000 6.185898 2.282938 5.472491 3.616809 2.649228 1.387278 0.000000 1.896324 6.556815 2.949870 4.114699 5.337121 6.448390 7.695618 0.000000 1.881805 3.992738 1.258011 1.376623 2.496326 3.653013 4.906201 2.844154 0.000000 6.966677 2.285262 6.376068 4.602609 3.770747 2.286508 1.449482 8.501045 5.813013 0.000000 6.446480 1.405720 5.823403 4.329963 3.665764 2.262452 2.273774 7.866236 5.335205 1.383785 0.000000 2.860470 7.556912 3.562621 4.781190 5.915219 7.202720 8.378428 1.533650 3.588436 9.361788 8.890632 0.000000 4.371733 2.743316 2.415655 2.080518 1.104807 2.162590 3.391263 5.217343 2.529935 4.348788 4.025855 5.813603 0.000000 4.700861 3.388678 3.446894 2.134867 1.107015 2.120359 2.800863 5.851826 3.115904 4.153473 4.375162 6.171546 1.783349 0.000000 2.715718 3.323038 3.234353 1.022061 2.164005 2.716128 3.595652 4.427924 2.081019 4.510514 4.347495 5.108547 2.993510 2.658497 0.000000 6.624039 3.334045 5.940053 4.035104 3.061034 2.209003 1.088668 8.144711 5.361070 2.274556 3.327727 8.657510 3.880824 2.800929 3.957575 0.000000 2.423160 7.155291 3.914678 4.922884 6.209084 7.193302 8.430887 1.102478 3.726297 9.122318 8.403293 2.208182 6.119651 6.800024 5.106796 8.938368 0.000000 2.430928 6.180107 2.376749 4.047154 5.062891 6.176640 7.501500 1.103037 2.683879 8.259508 7.532404 2.192505 4.729744 5.660514 4.572221 8.024870 1.802917 0.000000 7.960110 3.335406 7.456869 5.627216 4.800505 3.339622 2.276346 9.544010 6.869546 1.087990 2.209381 10.395582 5.397541 5.071407 5.453648 2.754929 10.144629 9.330735 0.000000 6.953946 2.115585 6.407928 5.106398 4.571264 3.263978 3.352890 8.302664 5.966202 2.279824 1.086261 9.446788 4.801739 5.371424 5.120130 4.390719 8.736032 7.922712 2.789555 0.000000 3.077517 7.216607 3.089238 4.359234 5.319801 6.707520 7.847671 2.180780 3.250853 8.934356 8.567218 1.103337 5.188443 5.433850 4.804903 8.043334 3.116189 2.514781 9.966039 9.212498 0.000000 3.060841 8.060237 4.375667 5.158435 6.395882 7.634315 8.715312 2.195540 4.137516 9.720320 9.334507 1.103992 6.463518 6.577469 5.288765 8.921900 2.576406 3.115592 10.713310 9.920011 1.791688 0.000000 3.841580 8.402605 4.227326 5.749737 6.802600 8.112310 9.331375 2.175656 4.484086 10.296201 9.762240 1.107364 6.572651 7.069493 6.149145 9.634202 2.555917 2.556858 11.347406 10.272897 1.788124 1.791130 0.000000 2.5792793 0.2921443 0.2858137 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= 144 144 145 145 145 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4312 LenP2D= 14212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -913.681735718063 -913.492523433487 0.189212284576 -913.853056275499 -0.360532842012 -913.887168539828 -0.034112264329 -913.943886832209 -0.056718292382 -913.951062893565 -0.007176061356 -913.952017712986 -0.000954819420 -913.952087531389 -0.000069818404 -913.952096563526 -0.000009032136 -913.952227794679 -0.000131231153 -913.952226694377 0.000001100301 -913.952228074599 -0.000001380222 -913.952228082206 -0.000000007606 -913.952228116314 -0.000000034109 -913.952228118764 -0.000000002449 -913.952228118870 -0.000000000106 -913.952228118889 -0.000000000019 -913.952228118866 0.000000000023 -913.952228119 18 9.110551185772e+02 -3.665040307732e+03 1.082904461067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11911080e-01 1.64074525e-01 -8.41313293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004007283 0.019541546 -0.025512175 -0.001273146 0.000761548 -0.003265811 0.005287649 -0.033260147 0.068788402 -0.006537083 -0.006965498 0.010847730 0.007204936 -0.015703625 -0.003092762 0.008449832 -0.010072166 0.008779554 -0.005993481 0.003717611 0.002662525 0.005123987 0.004615884 0.020531968 -0.013604576 0.017109382 -0.056425322 0.000691619 -0.000426783 -0.005300690 0.001369009 0.000899896 0.007349530 0.016155495 -0.006089299 -0.001691577 0.000514733 0.007657610 -0.012518606 0.000184679 0.005372028 0.003346519 0.004219960 0.002650730 -0.001872727 0.002259071 -0.004060595 -0.010940862 0.000385163 -0.002113592 -0.001535015 -0.002625064 0.001664530 -0.007356556 -0.009365052 0.005602889 -0.002339676 -0.009410422 0.007531971 0.009270770 -0.002661937 -0.002596237 -0.000331609 0.000016311 0.003134078 -0.003309051 0.003615600 0.001028238 0.003915440 0.068788402 0.013823264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.966278645960 -913.966286897509 -0.000008251550 -913.966286559302 0.000000338208 -913.966286945561 -0.000000386259 -913.966286947612 -0.000000002052 -913.966286948462 -0.000000000850 -913.966286948488 -0.000000000026 -913.966286948489 -0.000000000001 -913.966286948 8 9.104599205268e+02 -3.642317980957e+03 1.071923355004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -88.083282 -18.834786 -18.751619 -14.039483 -10.020677 -9.969339 -9.961390 -9.958753 -9.924040 -9.919702 -9.918381 -9.886801 -7.684688 -5.707654 -5.702867 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1.092872 1.099377 1.114802 1.116688 1.138127 1.200418 1.231398 1.289619 1.345364 1.414697 1.656515 1.694789 5.136369 5.146192 5.213766 7.415937 22.339604 22.385416 22.424489 22.511485 22.560600 22.623451 22.628729 22.703976 31.461519 41.488596 41.528544 191.662508 121.096081 29.115947 29.117590 22.045928 15.958924 15.956112 15.956598 15.957745 15.958183 15.955456 15.955857 15.957644 18.392147 17.452606 17.460187 17.471953 2.485595 2.517424 2.089789 1.815033 1.734848 1.666869 1.751895 1.825391 1.582862 1.616275 1.481783 1.686268 1.318173 1.423682 1.496356 1.215073 1.433982 1.418435 1.803478 1.357866 1.405674 1.566025 1.471723 1.632530 1.410342 2.202825 1.170248 1.662760 1.585576 1.929032 2.097274 1.695059 1.870856 1.883165 2.199041 1.933145 1.689813 2.372330 1.738681 1.622976 1.448777 1.035763 1.258359 1.189952 1.364211 1.734663 1.362691 1.415798 1.209349 0.947432 1.395743 1.291202 0.977954 1.205738 1.127409 1.428372 1.336378 1.386615 1.628303 1.646168 1.546831 1.332856 1.608443 1.671349 1.661643 1.728626 1.875753 1.442246 1.804445 1.662850 1.707216 2.078289 1.823884 1.591492 2.099324 2.195596 2.087841 2.013879 2.514336 2.934115 2.994808 2.453701 2.264922 2.446626 2.604415 2.607746 2.897770 2.605079 2.383073 2.379637 2.657724 2.578682 2.574613 2.613530 2.597988 2.871582 2.917692 2.720442 2.652105 2.941849 3.015911 3.049539 2.881418 2.850872 2.709621 2.588699 2.631904 2.771617 2.810895 2.659533 2.709145 2.635163 3.063278 2.737414 2.833329 3.491946 5.089715 5.341596 13.855706 13.873612 13.884757 29.740400 57.402163 57.399080 57.402095 57.408025 57.405304 57.386845 57.379974 57.385736 80.073633 105.845692 105.846698 495.202888 9.104599205268D+02 PT1520.300S 2018-01-25T20:11:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N C C C C C C C C H H H H H H H H H H H 0.148244 -0.218615 -0.186398 -0.336339 -0.504903 0.381098 -0.416273 -0.625527 -0.051741 -0.261871 -0.182017 -0.629978 0.276866 0.241727 0.326084 0.270485 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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 -88.08328 -18.83479 -18.75162 -14.03948 -10.02068 -9.96934 -9.96139 -9.95875 -9.92404 -9.91970 -9.91838 -9.88680 -7.68469 -5.70765 -5.70287 -5.69448 -1.02314 -0.96333 -0.85929 -0.74096 -0.72903 -0.71356 -0.65612 -0.62647 -0.55558 -0.55249 -0.53808 -0.51207 -0.48766 -0.45485 -0.42278 -0.41160 -0.40618 -0.39050 -0.38936 -0.37806 -0.37302 -0.35779 -0.35019 -0.34534 -0.33641 -0.32476 -0.30616 -0.28462 -0.25832 -0.23330 -0.22585 -0.21173 -0.20242 -0.04807 -0.02008 -0.00488 0.00990 0.02942 0.06345 0.07840 0.09454 0.10792 0.10987 0.12255 0.12600 0.12964 0.13760 0.14749 0.16373 0.17004 0.17315 0.17450 0.18556 0.19921 0.22542 0.23185 0.25634 0.26260 0.26438 0.27537 0.27783 0.28510 0.28999 0.29645 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22733 0.97796 1.00808 1.07661 0.85199 1.79234 1.79817 1.80469 0.21188 0.21129 0.21034 0.62054 0.69040 0.77382 0.44586 0.64993 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0.50994 0.22849 0.50847 0.24654 0.50930 0.26815 0.50842 0.27575 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 S O O N C C C C C C C C H H H H H H H H H H H 0.105151 -0.221209 -0.232488 -0.324797 -0.469400 0.349675 -0.407036 -0.598043 -0.013947 -0.252065 -0.166086 -0.617407 0.272158 0.242765 0.325235 0.261485 0.251044 0.294941 0.255094 0.261562 0.244988 0.222552 0.215827 0.00000 -7.74451354e-01 1.05629068e-01 -8.34989560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9685 0.2685 -2.1223 2.9071 -64.0997 -80.0910 -77.5840 0.4800 2.5100 4.4304 9.8252 -6.1661 -3.6591 0.4800 2.5100 4.4304 -89.2731 -71.0080 11.0991 -36.5585 6.6080 11.9640 -41.8663 -21.4822 5.4050 -2.2431 -3994.5901 -456.4443 -291.3128 -204.5769 -10.7529 -182.9582 -6.4795 -86.6134 -4.4688 -826.9079 -776.8178 -116.9191 53.3931 -38.5185 -54.2676 0 -913.9662869 5.999E-9 1.205E-5 7.3048151,-4.5843462,-2.7204689,0.3569009,1.8661405,3.293926 C01 [X(C8H11N1O2S1)] -0.7744514 0.1056291 -0.8349896 @ 0.000024838 0.000020147 0.000007469 0.000001552 0.000002240 0.000008321 -0.000009581 0.000011936 -0.000020256 -0.000018887 0.000018384 -0.000004049 -0.000014771 -0.000008926 0.000004433 0.000011863 -0.000003216 -0.000002463 0.000009787 -0.000000993 0.000001574 -0.000029627 0.000015482 -0.000036881 0.000015832 -0.000045377 0.000031404 -0.000004850 0.000001184 0.000015762 -0.000003348 0.000005553 -0.000008458 0.000009496 0.000001599 0.000007265 0.000000294 0.000001513 0.000000176 -0.000003919 0.000001307 0.000001514 0.000011069 -0.000004862 -0.000006116 -0.000006006 0.000000869 -0.000001193 0.000007248 -0.000006160 0.000009776 -0.000000570 -0.000000384 0.000003911 0.000000061 -0.000001160 -0.000005366 0.000000418 0.000002461 0.000003953 0.000000771 -0.000006641 -0.000003397 -0.000002521 -0.000005577 -0.000005185 0.000000851 0.000000622 -0.000002196 174.15609999999998 AuxInfo=1/0/N:12,8,10,7,11,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.1/rA:23SOO1NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s4;s2s5;s6;s1;s1s3s4;s7;s2s10;s8;s5;s5;s4;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247685 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15609999999998 0 1 AuxInfo=1/0/N:12,8,10,7,11,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.1/rA:23SOO1NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s4;s2s5;s6;s1;s1s3s4;s7;s2s10;s8;s5;s5;s4;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20292.inp" -scrdir="/scratch/" chk=000247685-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 000247685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 (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| 0.000105 0.000035 0.090295 0.035567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.9684391913 150 344 150 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 174.15609999999998 AuxInfo=1/0/N:12,8,10,7,11,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.1/rA:23SOO1NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s4;s2s5;s6;s1;s1s3s4;s7;s2s10;s8;s5;s5;s4;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.242314 0.000000 2.779586 4.420822 0.000000 2.710425 3.098317 2.337837 0.000000 4.142533 2.487025 2.887420 1.480189 0.000000 5.058845 1.414106 4.153275 2.479892 1.496311 0.000000 6.185898 2.282938 5.472490 3.616808 2.649228 1.387278 0.000000 1.896324 6.556814 2.949870 4.114699 5.337121 6.448389 7.695618 0.000000 1.881805 3.992737 1.258011 1.376623 2.496325 3.653012 4.906200 2.844154 0.000000 6.966677 2.285263 6.376069 4.602609 3.770747 2.286508 1.449483 8.501046 5.813013 0.000000 6.446480 1.405720 5.823403 4.329963 3.665763 2.262452 2.273774 7.866236 5.335204 1.383785 0.000000 2.860470 7.556911 3.562621 4.781190 5.915219 7.202719 8.378428 1.533649 3.588436 9.361788 8.890632 0.000000 4.371732 2.743315 2.415655 2.080518 1.104806 2.162590 3.391262 5.217342 2.529934 4.348789 4.025855 5.813602 0.000000 4.700860 3.388677 3.446893 2.134867 1.107015 2.120359 2.800863 5.851826 3.115903 4.153473 4.375162 6.171546 1.783349 0.000000 2.715718 3.323038 3.234353 1.022060 2.164005 2.716127 3.595652 4.427924 2.081019 4.510515 4.347495 5.108547 2.993509 2.658496 0.000000 6.624038 3.334044 5.940052 4.035103 3.061034 2.209003 1.088668 8.144710 5.361069 2.274556 3.327727 8.657509 3.880824 2.800929 3.957575 0.000000 2.423160 7.155291 3.914678 4.922884 6.209084 7.193302 8.430887 1.102478 3.726297 9.122318 8.403293 2.208182 6.119650 6.800023 5.106796 8.938367 0.000000 2.430928 6.180106 2.376749 4.047155 5.062890 6.176640 7.501500 1.103036 2.683880 8.259508 7.532404 2.192504 4.729743 5.660514 4.572220 8.024869 1.802917 0.000000 7.960111 3.335406 7.456869 5.627216 4.800505 3.339622 2.276346 9.544011 6.869546 1.087989 2.209381 10.395583 5.397541 5.071407 5.453648 2.754930 10.144629 9.330735 0.000000 6.953946 2.115586 6.407928 5.106398 4.571264 3.263978 3.352891 8.302664 5.966201 2.279825 1.086262 9.446787 4.801739 5.371424 5.120130 4.390719 8.736031 7.922712 2.789556 0.000000 3.077517 7.216607 3.089238 4.359235 5.319802 6.707520 7.847672 2.180780 3.250854 8.934357 8.567218 1.103337 5.188443 5.433850 4.804903 8.043334 3.116189 2.514781 9.966040 9.212498 0.000000 3.060842 8.060237 4.375667 5.158436 6.395882 7.634315 8.715312 2.195540 4.137516 9.720321 9.334507 1.103992 6.463517 6.577469 5.288766 8.921900 2.576407 3.115592 10.713311 9.920011 1.791688 0.000000 3.841579 8.402604 4.227326 5.749737 6.802600 8.112309 9.331375 2.175656 4.484086 10.296201 9.762239 1.107364 6.572650 7.069492 6.149145 9.634201 2.555916 2.556858 11.347406 10.272896 1.788123 1.791129 0.000000 C8H11NO2S 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 0 174.15609999999998 AuxInfo=1/0/N:12,8,10,7,11,5,6,9,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.1/rA:23SOO1NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;s4;s2s5;s6;s1;s1s3s4;s7;s2s10;s8;s5;s5;s4;s7;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5792799 0.2921443 0.2858137 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= 4851 NPrTT= 24155 LenC2= 4312 LenP2D= 14212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -913.693442253097 -913.342386168646 0.351056084451 -913.771690698399 -0.429304529753 -913.945967655332 -0.174276956933 -913.954666448744 -0.008698793412 -913.965061251744 -0.010394803000 -913.966114119063 -0.001052867319 -913.966252326292 -0.000138207230 -913.966272247350 -0.000019921058 -913.966275019371 -0.000002772021 -913.966281234885 -0.000006215513 -913.966280999814 0.000000235071 -913.966281394346 -0.000000394532 -913.966281429291 -0.000000034945 -913.966281466982 -0.000000037691 -913.966281468199 -0.000000001217 -913.966281468233 -0.000000000034 -913.966281468242 -0.000000000009 -913.966281468 18 9.104599663025e+02 -3.642318203573e+03 1.071923516611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861828. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 2.29D+02 6.31D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 6.24D+01 1.68D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 3.13D-01 6.58D-02. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 1.15D-04 1.10D-03. 47 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 1.51D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 1.80D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 3.75D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.604 0.804 93.210 -11.381 -2.042 87.857 253.288 5.008 175.108 -35.019 6.889 182.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.900S 2018-01-25T20:15:14.000+01:00 -88.08326 -18.83479 -18.75162 -14.03949 -10.02067 -9.96934 -9.96140 -9.95876 -9.92403 -9.91970 -9.91839 -9.88680 -7.68467 -5.70763 -5.70285 -5.69446 -1.02315 -0.96333 -0.85929 -0.74096 -0.72902 -0.71356 -0.65612 -0.62647 -0.55558 -0.55249 -0.53808 -0.51207 -0.48767 -0.45485 -0.42278 -0.41161 -0.40618 -0.39050 -0.38936 -0.37806 -0.37302 -0.35779 -0.35019 -0.34534 -0.33641 -0.32476 -0.30616 -0.28462 -0.25832 -0.23330 -0.22585 -0.21173 -0.20241 -0.04808 -0.02007 -0.00488 0.00990 0.02943 0.06344 0.07839 0.09454 0.10792 0.10988 0.12254 0.12599 0.12963 0.13760 0.14749 0.16373 0.17005 0.17315 0.17451 0.18556 0.19921 0.22542 0.23185 0.25633 0.26260 0.26436 0.27536 0.27780 0.28511 0.28999 0.29644 0.31024 0.31541 0.33209 0.34049 0.34724 0.35813 0.36337 0.36685 0.39764 0.40220 0.41713 0.42132 0.43354 0.45251 0.47514 0.49005 0.52112 0.56046 0.56983 0.57993 0.59680 0.61451 0.63238 0.65205 0.67380 0.71547 0.73487 0.74687 0.76447 0.77805 0.82024 0.83723 0.85453 0.87518 0.90247 0.91465 0.93198 0.93977 0.95725 1.03625 1.07330 1.08156 1.09287 1.09937 1.11479 1.11666 1.13812 1.20040 1.23137 1.28961 1.34536 1.41469 1.65653 1.69478 5.13642 5.14622 5.21382 7.41596 22.33960 22.38542 22.42448 22.51149 22.56059 22.62344 22.62873 22.70397 31.46151 41.48859 41.52855 191.66253 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 S O O N C C C C C C C C H H H H H H H H H H H 0.105106 -0.221219 -0.232518 -0.324836 -0.469456 0.349734 -0.406975 -0.598167 -0.013795 -0.252053 -0.166106 -0.617317 0.272160 0.242766 0.325240 0.261445 0.251049 0.294966 0.255089 0.261555 0.244968 0.222541 0.215825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N C C C C C C C C 0.105106 -0.221219 -0.232518 0.000404 0.045470 0.349734 -0.145530 -0.052152 -0.013795 0.003035 0.095449 0.066016 0.00000 8.02817012e-01 3.60320795e-02 -8.13958673e-01 1.72603627e+02 8.03924677e-01 9.32099888e+01 -1.13811094e+01 -2.04155233e+00 8.78567302e+01 -15.4555 -4.6599 -0.0020 0.0013 0.0020 4.5833 10.5913 28.0466 38.5656 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 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 7.5890 27.9903 38.5614 49.5893 59.7202 154.5803 169.9112 219.0433 253.8122 276.1167 301.2864 326.4460 420.2414 448.3847 547.6907 594.3045 612.6924 620.9754 626.9499 694.4165 736.0736 757.0610 806.5486 822.5381 868.1277 877.2528 880.3039 962.7374 982.2583 1008.7619 1025.8007 1048.3719 1061.7725 1069.3073 1134.6319 1168.5557 1185.9988 1223.6049 1255.0777 1258.6051 1284.1315 1341.1849 1366.8711 1389.2718 1433.5267 1463.8001 1464.4005 1472.3406 1477.2971 1487.9765 1589.6988 1647.3717 2981.0889 2994.9265 3031.1645 3060.9754 3074.8232 3090.3460 3116.9329 3217.8089 3233.5372 3269.2015 3546.6118 3.9687 2.9298 5.4465 5.5674 5.6732 2.2776 4.3221 1.8290 3.2710 2.7805 2.5498 3.2460 5.6151 5.4201 1.3311 3.1484 5.1518 5.2701 5.4560 5.1514 1.2682 1.1734 3.5588 1.3378 5.8467 2.3369 1.9062 2.2002 1.7480 2.3686 2.1475 3.1796 1.3751 2.3408 1.5565 2.6789 1.8087 1.9755 1.2171 1.3685 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