Gaussian 09 GINC-KIMIK2020 CBGUSER 000247479 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,3,8,5,6,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s4;s1s3;s6s7;s4;s6;s3;s3;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16184.inp" -scrdir="/scratch/" chk=000247479.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 000247479 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 8 25 3 4 5 8 12 13 7 10 6 14 9 11 9 15 16 17 18 19 20 21 22 23 24 1.4342 0.9753 1.5037 1.411 1.401 1.5339 1.1074 1.1113 1.4028 1.4959 1.4027 1.0888 1.402 1.4946 1.3957 1.0892 1.1071 1.1036 1.0875 1.0984 1.0992 1.098 1.0994 1.0993 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 3 3 4 2 2 2 8 8 12 2 2 7 2 2 6 5 5 9 4 4 9 1 1 1 3 3 16 6 6 7 4 4 4 19 19 20 6 6 6 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 4 5 5 8 12 13 12 13 13 7 10 10 6 14 14 9 11 11 9 15 15 3 16 17 16 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.8413 121.6802 118.6263 119.6919 110.5712 111.1553 110.7362 110.5318 109.0953 104.5849 119.0416 121.5388 119.4194 120.9329 119.5944 119.4727 119.2459 119.8812 120.8729 121.0497 119.6696 119.2808 110.5717 102.6841 109.3002 112.035 112.2112 109.6069 120.0375 120.2153 119.7472 111.4968 111.2056 112.458 107.6967 106.857 106.8449 111.1767 111.2825 112.7567 107.2319 107.056 107.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 25 25 25 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 12 12 12 13 13 13 2 2 10 10 2 2 2 7 7 7 2 2 14 14 5 5 11 11 5 5 5 9 9 9 4 4 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 9 9 9 9 3 16 17 8 12 13 8 12 13 7 10 7 10 6 14 6 14 1 16 17 1 16 17 1 16 17 9 15 9 15 19 20 21 19 20 21 9 11 9 11 7 18 7 18 22 23 24 22 23 24 6 18 6 18 61.411 -178.9047 -62.5927 90.4947 -32.6611 -148.4604 -89.0468 147.7974 31.9981 -179.8162 0.3701 -0.2794 179.9069 179.7585 -0.2448 0.2076 -179.7957 174.6902 60.8044 -62.9949 -61.7931 -175.6789 60.5218 52.6762 -61.2096 174.9911 0.1782 -179.8435 179.9959 -0.0258 -57.2277 62.9869 -177.2302 122.9593 -116.8261 2.9567 -0.0283 179.9231 179.9751 -0.0736 -0.0763 179.9228 179.9729 -0.028 -61.1115 58.351 178.6496 118.8391 -121.6985 -1.3998 0.0001 -179.999 -179.9783 0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4270 LenP2D= 14932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00693 0.00809 0.00837 0.01236 0.01484 0.01498 0.01591 0.01959 0.02061 0.02064 0.02092 0.02094 0.02111 0.04205 0.04886 0.05233 0.05981 0.07107 0.07180 0.07218 0.07222 0.09146 0.12407 0.12700 0.13982 0.14784 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16064 0.16927 0.21572 0.22314 0.22454 0.23595 0.24629 0.24829 0.24997 0.25000 0.29255 0.31996 0.32520 0.32831 0.32852 0.32924 0.33242 0.33636 0.33753 0.33762 0.33801 0.33855 0.33949 0.33968 0.34877 0.34925 0.35085 0.40392 0.41340 0.41458 0.44536 0.45232 0.45497 0.47851 0.52475 RFO step: Lambda=-9.46721100D-07. 1 2 3 0.00148271 0.00000141 0.00000000 0.00000121 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.77681 1.87209 2.87805 2.70059 2.67544 2.93019 2.09424 2.08952 2.67570 2.87400 2.67892 2.07661 2.67491 2.87089 2.67026 2.07323 2.08317 2.10022 2.07273 2.09121 2.09278 2.08538 2.09121 2.09086 2.08582 1.90320 2.12298 2.07713 2.08236 1.95118 1.93478 1.92967 1.89807 1.87901 1.86828 2.06468 2.12490 2.09353 2.13711 2.06932 2.07676 2.05431 2.10963 2.11924 2.12361 2.07679 2.08279 1.96256 1.82493 1.93815 1.92206 1.92586 1.88645 2.10430 2.08862 2.09027 1.95595 1.94990 1.93361 1.86777 1.87695 1.87567 1.94403 1.94418 1.94436 1.86794 1.87959 1.88019 1.07938 -3.11869 -1.08825 1.54998 -0.57096 -2.64004 -1.55090 2.61135 0.54227 -3.10103 0.05424 -0.00027 -3.12819 3.09829 -0.04510 -0.00355 3.13624 3.08864 1.06102 -1.02014 -1.05255 -3.08017 1.12185 0.96599 -1.06162 3.14040 0.00362 -3.13798 3.13179 -0.00981 -0.99355 1.10245 -3.08998 2.16194 -2.02524 0.06551 0.00394 3.14141 -3.13585 0.00162 -0.00053 3.13891 -3.13798 0.00147 -1.06512 1.01905 3.11899 2.07220 -2.12682 -0.02688 -0.00325 3.14049 3.13835 -0.00109 0.00044 -0.00010 0.00011 0.00008 0.00008 0.00012 -0.00007 -0.00007 0.00001 0.00015 0.00001 -0.00004 -0.00002 0.00016 0.00012 -0.00003 -0.00008 -0.00011 -0.00003 -0.00006 -0.00003 -0.00008 -0.00004 -0.00005 -0.00007 -0.00009 -0.00005 0.00006 -0.00002 -0.00006 0.00007 0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00005 -0.00001 -0.00004 -0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00012 -0.00014 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00004 0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00005 0.00003 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00003 -0.00002 -0.00003 0.00007 0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00009 0.00007 -0.00005 0.00000 -0.00007 0.00002 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00015 -0.00002 0.00003 -0.00001 -0.00014 0.00000 0.00001 -0.00004 0.00000 0.00019 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00016 0.00004 -0.00004 0.00007 0.00003 0.00006 0.00001 0.00002 -0.00003 -0.00003 -0.00008 -0.00007 0.00003 0.00007 0.00008 -0.00006 -0.00005 -0.00010 0.00005 0.00009 0.00009 0.00000 0.00003 0.00011 -0.00022 -0.00006 -0.00030 -0.00018 -0.00002 -0.00026 0.00008 0.00015 0.00004 0.00010 -0.00008 -0.00012 -0.00004 -0.00007 0.00044 0.00044 0.00030 0.00031 0.00031 0.00017 0.00051 0.00051 0.00037 0.00000 -0.00001 -0.00006 -0.00007 0.00009 0.00006 0.00006 0.00015 0.00012 0.00013 0.00000 0.00002 0.00003 0.00005 0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00134 -0.00008 0.00033 0.00019 0.00009 0.00045 -0.00026 -0.00029 -0.00003 0.00047 -0.00001 -0.00009 -0.00009 0.00047 0.00021 -0.00008 -0.00024 -0.00036 -0.00009 -0.00022 -0.00012 -0.00025 -0.00017 -0.00019 -0.00025 -0.00070 -0.00021 0.00031 -0.00009 -0.00043 0.00078 0.00014 -0.00034 -0.00016 0.00000 -0.00013 0.00014 -0.00002 0.00024 -0.00005 -0.00019 -0.00018 0.00026 -0.00009 0.00011 0.00007 -0.00019 0.00025 -0.00162 0.00008 -0.00010 0.00090 0.00037 0.00005 0.00000 -0.00004 0.00037 -0.00041 0.00009 0.00014 -0.00018 -0.00002 -0.00006 -0.00003 0.00006 -0.00002 0.00002 0.00003 0.00158 0.00059 0.00015 -0.00180 -0.00161 -0.00219 -0.00189 -0.00171 -0.00229 0.00040 0.00137 0.00050 0.00147 -0.00047 -0.00016 -0.00056 -0.00024 -0.00168 0.00024 -0.00071 -0.00122 0.00070 -0.00025 -0.00148 0.00044 -0.00051 -0.00020 0.00009 -0.00115 -0.00086 0.00112 0.00128 0.00103 0.00211 0.00226 0.00202 0.00028 0.00010 -0.00003 -0.00021 0.00004 0.00006 0.00022 0.00024 -0.00018 -0.00027 -0.00020 -0.00037 -0.00046 -0.00039 -0.00007 -0.00010 -0.00036 -0.00038 0.00143 -0.00001 0.00028 0.00018 0.00002 0.00047 -0.00028 -0.00032 -0.00009 0.00047 -0.00004 -0.00008 -0.00012 0.00045 0.00015 -0.00008 -0.00024 -0.00037 -0.00009 -0.00023 -0.00014 -0.00026 -0.00019 -0.00021 -0.00026 -0.00085 -0.00023 0.00034 -0.00010 -0.00057 0.00077 0.00015 -0.00038 -0.00016 0.00019 -0.00012 0.00015 -0.00004 0.00025 -0.00009 -0.00016 -0.00019 0.00030 -0.00011 0.00011 0.00009 -0.00020 0.00010 -0.00158 0.00004 -0.00002 0.00093 0.00042 0.00006 0.00002 -0.00008 0.00035 -0.00049 0.00002 0.00017 -0.00010 0.00006 -0.00012 -0.00008 -0.00004 0.00003 0.00011 0.00012 0.00158 0.00062 0.00025 -0.00202 -0.00168 -0.00250 -0.00207 -0.00173 -0.00255 0.00048 0.00151 0.00054 0.00157 -0.00055 -0.00027 -0.00060 -0.00032 -0.00124 0.00068 -0.00041 -0.00090 0.00102 -0.00008 -0.00097 0.00095 -0.00014 -0.00020 0.00008 -0.00121 -0.00094 0.00121 0.00133 0.00110 0.00226 0.00239 0.00215 0.00028 0.00012 0.00000 -0.00017 0.00008 0.00009 0.00024 0.00026 -0.00020 -0.00030 -0.00023 -0.00037 -0.00047 -0.00040 -0.00011 -0.00013 -0.00039 -0.00041 2.77824 1.87208 2.87833 2.70077 2.67546 2.93066 2.09396 2.08920 2.67561 2.87447 2.67888 2.07654 2.67480 2.87134 2.67042 2.07315 2.08292 2.09985 2.07264 2.09098 2.09264 2.08512 2.09102 2.09065 2.08556 1.90235 2.12275 2.07747 2.08226 1.95060 1.93556 1.92983 1.89769 1.87885 1.86847 2.06455 2.12504 2.09350 2.13736 2.06923 2.07660 2.05412 2.10994 2.11913 2.12372 2.07688 2.08259 1.96266 1.82335 1.93819 1.92203 1.92679 1.88687 2.10435 2.08864 2.09019 1.95629 1.94940 1.93363 1.86794 1.87685 1.87573 1.94391 1.94410 1.94432 1.86797 1.87970 1.88031 1.08095 -3.11807 -1.08799 1.54796 -0.57263 -2.64254 -1.55297 2.60962 0.53972 -3.10055 0.05575 0.00027 -3.12662 3.09774 -0.04537 -0.00415 3.13593 3.08740 1.06171 -1.02055 -1.05346 -3.07915 1.12178 0.96502 -1.06067 3.14026 0.00342 -3.13791 3.13058 -0.01075 -0.99234 1.10379 -3.08889 2.16420 -2.02286 0.06766 0.00422 3.14152 -3.13585 0.00145 -0.00045 3.13901 -3.13774 0.00172 -1.06532 1.01875 3.11876 2.07183 -2.12729 -0.02728 -0.00336 3.14036 3.13796 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000062 0.005407 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.257489e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 8 25 3 4 5 8 12 13 7 10 6 14 9 11 9 15 16 17 18 19 20 21 22 23 24 1.4694 0.9907 1.523 1.4291 1.4158 1.5506 1.1082 1.1057 1.4159 1.5209 1.4176 1.0989 1.4155 1.5192 1.413 1.0971 1.1024 1.1114 1.0968 1.1066 1.1075 1.1035 1.1066 1.1064 1.1038 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 3 3 4 2 2 2 8 8 12 2 2 7 2 2 6 5 5 9 4 4 9 1 1 1 3 3 16 6 6 7 4 4 4 19 19 20 6 6 6 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 4 5 5 8 12 13 12 13 13 7 10 10 6 14 14 9 11 11 9 15 15 3 16 17 16 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 109.0452 121.638 119.011 119.3105 111.7941 110.8549 110.5622 108.7514 107.6594 107.0448 118.2973 121.7476 119.9505 122.4474 118.5631 118.9894 117.703 120.8731 121.4234 121.6737 118.9911 119.3351 112.4464 104.5606 111.048 110.1258 110.3438 108.0857 120.5674 119.6689 119.7636 112.0676 111.7208 110.7878 107.0153 107.5415 107.4678 111.3847 111.3935 111.4035 107.025 107.6927 107.727 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 25 25 25 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 12 12 12 13 13 13 2 2 10 10 2 2 2 7 7 7 2 2 14 14 5 5 11 11 5 5 5 9 9 9 4 4 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 9 9 9 3 16 17 8 12 13 8 12 13 7 10 7 10 6 14 6 14 1 16 17 1 16 17 1 16 17 9 15 9 15 19 20 21 19 20 21 9 11 9 11 7 18 7 18 22 23 24 22 23 24 6 18 6 61.8437 -178.6876 -62.352 88.8074 -32.7135 -151.2631 -88.8599 149.6192 31.0696 -177.676 3.1075 -0.0156 -179.232 177.5188 -2.5841 -0.2036 179.6935 176.9659 60.7922 -58.4497 -60.3069 -176.4805 64.2775 55.3471 -60.8265 179.9315 0.2074 -179.7931 179.4384 -0.5621 -56.9262 63.166 -177.043 123.87 -116.0378 3.7532 0.2255 179.9894 -179.6712 0.0927 -0.0305 179.8465 -179.793 0.0839 -61.0269 58.387 178.7049 118.7281 -121.8579 -1.54 -0.1862 179.937 179.8143 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,3,8,5,6,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s4;s1s3;s6s7;s4;s6;s3;s3;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.759697 0.000000 2.440519 1.503701 0.000000 4.647527 1.411007 2.545708 0.000000 4.515939 1.400955 2.498466 2.431447 0.000000 5.837929 2.439374 3.800691 2.821010 1.402706 0.000000 5.932073 2.424978 3.818965 1.402798 2.785953 2.423292 0.000000 1.434249 2.497000 1.533936 3.359033 3.298634 4.536240 4.569969 0.000000 6.437871 2.807878 4.311052 2.436256 2.419650 1.401982 1.395663 5.054585 0.000000 4.664171 2.537124 2.983224 1.495945 3.814094 4.316668 2.503450 3.610028 3.795885 0.000000 6.856222 3.802693 5.003590 4.315575 2.508075 1.494618 3.798450 5.644110 2.519903 5.811283 0.000000 2.729305 2.165502 1.107405 2.722717 3.369924 4.558932 4.093143 2.184230 4.840286 2.638551 5.851586 0.000000 2.638737 2.163214 1.111318 3.407260 2.649744 4.029031 4.550377 2.168717 4.802366 3.981826 5.003070 1.755329 0.000000 4.340730 2.157506 2.685144 3.417122 1.088815 2.157771 3.874766 3.346331 3.405300 4.691624 2.705511 3.671374 2.429291 0.000000 6.727797 3.413687 4.701921 2.160312 3.875162 3.405833 1.089232 5.391279 2.149728 2.700420 4.667898 4.810305 5.505978 4.963970 0.000000 1.995009 2.786462 2.202929 3.807522 3.122664 4.293611 4.803494 1.107104 5.008929 4.369940 5.183701 3.117037 2.543069 2.960911 5.704407 0.000000 2.078795 2.804901 2.202464 3.211616 3.787224 4.829999 4.384294 1.103624 5.071357 3.168955 6.049682 2.559293 3.105213 4.081974 5.040227 1.806562 0.000000 7.501296 3.895380 5.398586 3.416826 3.409194 2.164003 2.153330 6.105029 1.087536 4.656342 2.737805 5.907989 5.868232 4.308583 2.468010 6.005101 6.071089 0.000000 4.034942 2.848053 2.920466 2.156080 4.170792 4.836437 3.254476 3.078191 4.460998 1.098427 6.305061 2.608607 4.009913 4.927791 3.493518 3.902433 2.389900 5.352809 0.000000 4.711625 2.881374 2.998602 2.153078 4.191867 4.830848 3.216100 3.889111 4.430661 1.099226 6.299448 2.305118 3.838997 4.962742 3.433440 4.779868 3.639577 5.310205 1.774514 0.000000 5.685350 3.457517 4.070506 2.167576 4.598658 4.829225 2.613299 4.620565 4.007578 1.098001 6.298446 3.716668 5.061098 5.565145 2.343257 5.328554 4.047956 4.671119 1.763982 1.764486 0.000000 7.106673 4.158245 5.206652 4.820155 2.834911 2.151694 4.435653 6.018001 3.241500 6.292082 1.099411 6.011040 4.989448 2.774804 5.329412 5.597941 6.570400 3.489417 6.848012 6.612814 6.849328 0.000000 6.710400 4.147881 5.185865 4.821098 2.818140 2.152922 4.448551 5.556177 3.258918 6.293246 1.099300 6.154437 5.152244 2.742129 5.347936 4.901527 5.990518 3.517416 6.620224 6.851354 6.843527 1.770092 0.000000 7.830218 4.607500 5.923855 4.852967 3.437694 2.169568 4.037737 6.558486 2.645581 6.318702 1.097382 6.711288 6.011685 3.777724 4.714020 6.120320 6.850506 2.402548 6.879497 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0.47174 0.50546 0.52315 0.53732 0.56653 0.59274 0.62459 0.66478 0.66896 0.67142 0.72656 0.75002 0.78401 0.79854 0.82571 0.85312 0.88882 0.90609 0.92894 0.96470 0.97935 0.99829 1.01236 1.02415 1.06006 1.07564 1.07969 1.10173 1.11119 1.12344 1.15440 1.17899 1.21204 1.23406 1.25320 1.31877 1.33681 1.40440 1.46401 1.65961 22.31736 22.52326 22.56263 22.59179 22.64199 22.65803 22.66916 22.71856 22.72690 22.82648 41.49538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75126 -9.94022 -9.90358 -9.90324 -9.90310 -9.89618 -9.89259 -9.89111 -9.89026 -9.88857 -9.88323 -0.93417 -0.78611 -0.72295 -0.70213 -0.65330 -0.64659 -0.58910 -0.57342 -0.53633 -0.50321 -0.45550 -0.43709 -0.43101 -0.39755 -0.39464 -0.38014 -0.37075 -0.36896 -0.35243 -0.35121 -0.34752 -0.33039 -0.31633 -0.29844 -0.29214 -0.28755 -0.26527 -0.22427 -0.20992 -0.20015 -0.03006 -0.02269 0.04387 0.08298 0.09754 0.10052 0.10649 0.10912 0.12698 0.14068 0.14265 0.15001 0.15610 0.15899 0.16656 0.17106 0.17358 0.18472 0.18884 0.20747 0.21031 0.22535 0.22969 0.25198 0.25884 0.26992 0.27639 0.29331 0.29649 0.30447 0.31493 0.33506 0.33817 0.35139 0.36958 0.38310 0.38874 0.39978 0.41070 0.41650 0.41931 0.42960 0.43559 0.44523 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85955 0.94421 0.88885 1.02569 1.16397 1.27270 0.26855 0.39841 0.47122 1.17435 0.81387 0.75304 0.40140 0.90190 0.92161 0.78050 -0.12064 -0.18258 0.17304 1.17423 0.81412 0.72150 0.70782 0.88220 0.93153 0.88104 0.14616 0.19585 0.14540 1.17435 0.81390 0.75487 0.38351 0.91326 0.90529 0.78466 -0.07310 -0.17483 0.19799 1.17433 0.81392 0.74847 0.56016 0.91982 0.93201 0.78808 0.11244 0.25398 0.25826 1.17437 0.81402 0.75899 0.35219 0.91391 0.91406 0.76892 -0.19531 -0.16353 0.18033 1.17437 0.81400 0.75417 0.52081 0.91842 0.93611 0.77341 0.06628 0.21260 0.24774 1.17442 0.81422 0.74951 0.58645 0.73357 0.95054 0.90289 0.06704 0.25959 0.10498 1.17436 0.81403 0.75205 0.53797 0.93260 0.91736 0.78098 0.21294 0.08772 0.24705 1.17416 0.81426 0.72356 0.72449 0.91991 0.90433 0.92473 0.23155 0.20509 0.22733 1.17416 0.81429 0.72439 0.72328 0.91141 0.91110 0.92763 0.21129 0.20038 0.23062 0.51462 0.28052 0.50962 0.25495 0.52054 0.23123 0.52097 0.24539 0.51522 0.25394 0.51954 0.28239 0.52081 0.24234 0.51357 0.26171 0.51205 0.25760 0.51422 0.24939 0.51105 0.25886 0.51122 0.25944 0.51422 0.26084 0.49758 0.16890 -0.5971 1.5828 -0.5812 1.7887 -66.1965 -64.6254 -69.3165 9.2171 -4.6431 1.3517 0.5163 2.0874 -2.6037 9.2171 -4.6431 1.3517 -27.2986 6.9090 -1.9148 -19.4791 34.4093 -13.3361 3.0742 -2.2774 0.0583 1.3850 -1823.2955 -820.3906 -158.3632 112.9782 -93.4355 -15.9955 11.3728 0.2209 3.3936 -506.8387 -350.6890 -165.7470 24.3791 -7.5136 -1.9041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,7,3,8,5,6,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s4;s1s3;s6s7;s4;s6;s3;s3;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853145 0.000000 2.510671 1.522997 0.000000 4.726185 1.429088 2.577824 0.000000 4.636672 1.415783 2.532865 2.455137 0.000000 5.964902 2.483497 3.858243 2.876407 1.417623 0.000000 6.015103 2.442448 3.856335 1.415917 2.793411 2.456565 0.000000 1.469425 2.545074 1.550589 3.404885 3.360494 4.608440 4.615761 0.000000 6.540149 2.835885 4.357483 2.470349 2.424674 1.415503 1.413042 5.109966 0.000000 4.733547 2.577309 3.029034 1.520855 3.863955 4.396896 2.543227 3.668913 3.855097 0.000000 7.008960 3.871195 5.082989 4.395566 2.554980 1.519212 3.857194 5.737867 2.560071 5.916092 0.000000 2.761203 2.179316 1.108225 2.747040 3.405794 4.625249 4.133579 2.176533 4.894692 2.663356 5.941640 0.000000 2.704713 2.173727 1.105728 3.441216 2.675522 4.078122 4.589862 2.160369 4.847681 4.030001 5.072682 1.780216 0.000000 4.465095 2.167891 2.705276 3.444349 1.098896 2.174217 3.892268 3.404517 3.421515 4.742083 2.751199 3.694487 2.431834 0.000000 6.804244 3.436636 4.743820 2.171235 3.890490 3.444202 1.097106 5.437493 2.172400 2.730555 4.730972 4.854214 5.552942 4.989353 0.000000 2.046677 2.805234 2.189937 3.829338 3.157667 4.333269 4.821411 1.102364 5.033384 4.413605 5.247911 3.093109 2.499992 3.000917 5.725285 0.000000 2.137159 2.793855 2.199485 3.191962 3.780715 4.827260 4.355243 1.111387 5.046445 3.190808 6.070115 2.548877 3.091227 4.085888 5.013873 1.791943 0.000000 7.608931 3.932650 5.454261 3.456705 3.424483 2.178008 2.176817 6.166285 1.096839 4.719783 2.771827 5.972853 5.924752 4.335288 2.495032 6.036146 6.048845 0.000000 4.074051 2.897714 2.952880 2.191399 4.237480 4.933943 3.308689 3.129235 4.536989 1.106622 6.428880 2.595025 4.037857 4.993816 3.538785 3.953056 2.425916 5.434319 0.000000 4.814774 2.933126 3.072959 2.187716 4.251556 4.916979 3.260163 3.976531 4.494080 1.107453 6.409180 2.373017 3.920722 5.021232 3.466833 4.846783 3.705254 5.376894 1.779976 0.000000 5.752184 3.484947 4.115883 2.173038 4.627982 4.883434 2.627699 4.674126 4.039668 1.103538 6.376524 3.754974 5.111203 5.600026 2.347998 5.362643 4.061445 4.705735 1.782845 1.782675 0.000000 7.282573 4.232264 5.299520 4.904572 2.889798 2.181429 4.497999 6.126924 3.285826 6.399363 1.106620 6.117621 5.080607 2.827604 5.395856 5.676767 6.609788 3.528663 6.972411 6.725765 6.931374 0.000000 6.856842 4.220246 5.260027 4.906140 2.872540 2.181399 4.512533 5.646996 3.303598 6.405679 1.106436 6.235971 5.206907 2.797078 5.417470 4.968646 6.013152 3.557610 6.754038 6.969083 6.929939 1.779267 0.000000 7.969731 4.662036 5.993558 4.913306 3.472217 2.179495 4.076125 6.639558 2.666268 6.403005 1.103770 6.791072 6.078222 3.821755 4.755550 6.174304 6.850727 2.416217 6.984390 6.955666 6.695586 1.784753 1.784995 0.000000 0.990667 4.125056 2.711302 4.809955 5.116259 6.440698 6.180439 2.022539 6.877374 4.526775 7.597520 2.545105 3.007160 5.063819 6.875960 2.880500 2.419819 7.956584 3.833351 4.444827 5.522266 7.847289 7.558527 8.531906 0.000000 1.6554521 0.6745289 0.5049948 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 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 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= 4465 NPrTT= 22428 LenC2= 4255 LenP2D= 14821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.43D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.803596628104 -463.886911572726 -0.083314944623 -464.045052486427 -0.158140913700 -464.050707554525 -0.005655068098 -464.053757144474 -0.003049589950 -464.053911730088 -0.000154585614 -464.053921458968 -0.000009728880 -464.053922358876 -0.000000899908 -464.053949076462 -0.000026717586 -464.053949233018 -0.000000156556 -464.053949207982 0.000000025036 -464.053949268551 -0.000000060569 -464.053949270448 -0.000000001897 -464.053949270552 -0.000000000104 -464.053949270558 -0.000000000006 -464.053949270561 -0.000000000003 -464.053949271 16 4.621469926666e+02 -2.262877948059e+03 7.451389634371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34935386e-01 6.22710971e-01 -2.28644773e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020165677 -0.018064791 0.002124060 0.002667104 -0.002654109 -0.007008189 -0.001256136 -0.001879861 -0.006689903 -0.002335569 0.005692014 0.002524480 -0.001183774 0.001839566 0.000492830 -0.005621129 -0.004499627 0.001795270 -0.001071318 0.005731047 0.001355071 -0.000669788 -0.004458197 0.001721875 -0.004642028 0.000250322 0.000722274 0.006575640 0.007570812 -0.000930339 -0.007849212 -0.008346624 0.000416769 0.002060026 0.002034809 0.003256525 -0.000073376 -0.000108084 0.005403036 0.001881390 -0.005487886 -0.001643650 -0.000406819 0.005095727 0.000762061 -0.005018124 0.005609938 -0.001235340 -0.006675350 0.003966911 0.003249038 -0.005983024 0.000059314 0.001086474 0.005387913 -0.000092232 0.002052633 0.003891467 0.001230760 -0.004229974 -0.003345315 0.002012949 0.001081035 -0.000353692 -0.003300213 -0.003785247 0.001159416 -0.004099275 0.002494128 -0.003423604 0.002662455 0.001055649 0.006119627 0.009234277 -0.006070566 0.020165677 0.004979683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.059538044900 -464.059605762467 -0.000067717567 -464.059605461729 0.000000300738 -464.059623588192 -0.000018126463 -464.059623558478 0.000000029714 -464.059623784390 -0.000000225912 -464.059623824612 -0.000000040223 -464.059623831486 -0.000000006874 -464.059623831652 -0.000000000166 -464.059623831681 -0.000000000028 -464.059623831682 -0.000000000001 -464.059623832 11 4.616102201707e+02 -2.246957880379e+03 7.374897991856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756753 -9.942319 -9.910373 -9.909883 -9.909842 -9.899669 -9.898328 -9.897188 -9.895900 -9.894176 -9.889527 -0.922633 -0.779440 -0.718071 -0.697977 -0.649972 -0.644733 -0.589710 -0.569539 -0.533294 -0.502145 -0.449780 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85948 0.94842 0.90531 1.00537 1.14661 1.27995 0.27935 0.39094 0.48660 1.17440 0.81392 0.75181 0.42919 0.89173 0.91175 0.77645 -0.11074 -0.19036 0.17987 1.17426 0.81413 0.72130 0.70814 0.87124 0.93155 0.87889 0.14301 0.20415 0.14340 1.17440 0.81393 0.75340 0.41838 0.90334 0.89553 0.77779 -0.07306 -0.16493 0.19664 1.17437 0.81394 0.74774 0.57803 0.91185 0.92395 0.78379 0.10611 0.24487 0.26112 1.17442 0.81405 0.75753 0.38187 0.90314 0.90429 0.76577 -0.18027 -0.15733 0.17932 1.17440 0.81403 0.75357 0.53290 0.90849 0.92893 0.77240 0.06306 0.20449 0.25036 1.17446 0.81423 0.74677 0.59814 0.71897 0.95082 0.89794 0.06410 0.25076 0.11402 1.17440 0.81406 0.75177 0.55115 0.92468 0.90864 0.77728 0.20664 0.07797 0.25005 1.17420 0.81429 0.72229 0.73373 0.91261 0.89546 0.92068 0.22847 0.20296 0.23113 1.17420 0.81432 0.72319 0.73142 0.90304 0.90302 0.92431 0.20875 0.19961 0.23167 0.51420 0.28334 0.51170 0.25487 0.51635 0.24630 0.51719 0.25613 0.51673 0.25229 0.51554 0.29009 0.51665 0.25389 0.51021 0.26667 0.50848 0.26037 0.51183 0.25570 0.50797 0.26223 0.50819 0.26285 0.51138 0.26577 0.49116 0.17661 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.434411 0.371983 -0.590070 0.304564 -0.545779 0.457205 -0.402636 -0.330197 -0.436636 -0.835816 -0.813526 0.202459 0.233430 0.237347 0.226688 0.230987 0.194375 0.229458 0.223120 0.231150 0.232466 0.229795 0.228959 0.222852 0.332233 0.00000 -3.08165968e-01 6.28836232e-01 -2.18028819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7833 1.5983 -0.5542 1.8642 -66.7590 -64.3252 -69.8792 9.7792 -4.8276 1.4627 0.2288 2.6626 -2.8914 9.7792 -4.8276 1.4627 -32.6519 6.6205 -1.6105 -19.9151 36.2747 -13.3293 1.9922 -2.0454 -0.0780 1.2321 -1898.8691 -836.1239 -163.5362 123.9139 -98.0405 -19.9532 12.9983 -0.4401 4.2714 -519.8874 -365.6327 -169.5059 25.9453 -8.5684 -2.8263 0 -464.0596238 5.752E-9 1.155E-4 0.1700771,1.9795985,-2.1496756,7.2705946,-3.5891966,1.087505 C01[X(C10H14O1)] -0.308166 0.6288362 -0.2180288 @ 0.000466999 -0.000219509 -0.000056504 -0.000038070 -0.000106998 0.000048560 -0.000018370 0.000046929 -0.000213399 -0.000047117 -0.000025687 0.000043228 -0.000047678 0.000012819 -0.000042914 0.000088059 0.000057016 0.000008322 0.000083356 0.000098087 -0.000005912 -0.000485187 0.000413846 0.000202024 -0.000112032 -0.000088056 -0.000011581 0.000106298 0.000128846 0.000029913 -0.000158179 -0.000092687 0.000017609 0.000026097 -0.000095980 0.000021970 0.000024072 0.000062488 0.000039341 -0.000027746 0.000031533 0.000005218 -0.000005547 -0.000032367 0.000004610 0.000140579 -0.000020128 -0.000072299 0.000042941 -0.000112520 -0.000037680 0.000031725 -0.000009045 0.000001007 -0.000040029 0.000045048 -0.000034345 -0.000042676 0.000001117 0.000026418 0.000067716 -0.000054103 0.000005022 -0.000006945 0.000020761 0.000034108 -0.000023736 0.000028148 -0.000046837 0.000057058 -0.000044337 -0.000024500 -0.000081588 -0.000045222 0.000058621 136.1064 AuxInfo=1/0/N:11,10,9,7,3,8,5,6,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s4;s1s3;s6s7;s4;s6;s3;s3;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000247479 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,3,8,5,6,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s4;s1s3;s6s7;s4;s6;s3;s3;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16570.inp" -scrdir="/scratch/" chk=000247479-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 000247479 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000479 0.000115 0.052956 0.015429 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.705680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.7982298857 138 320 138 41 41 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,3,8,5,6,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s4;s1s3;s6s7;s4;s6;s3;s3;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853145 0.000000 2.510671 1.522997 0.000000 4.726185 1.429087 2.577823 0.000000 4.636673 1.415784 2.532866 2.455137 0.000000 5.964903 2.483497 3.858244 2.876407 1.417623 0.000000 6.015103 2.442447 3.856335 1.415918 2.793411 2.456565 0.000000 1.469425 2.545074 1.550589 3.404885 3.360493 4.608440 4.615761 0.000000 6.540149 2.835885 4.357484 2.470349 2.424675 1.415504 1.413042 5.109966 0.000000 4.733547 2.577309 3.029033 1.520855 3.863955 4.396896 2.543226 3.668913 3.855096 0.000000 7.008960 3.871195 5.082990 4.395566 2.554980 1.519211 3.857194 5.737867 2.560071 5.916091 0.000000 2.761203 2.179316 1.108224 2.747040 3.405794 4.625249 4.133579 2.176533 4.894692 2.663356 5.941640 0.000000 2.704714 2.173728 1.105728 3.441216 2.675522 4.078122 4.589862 2.160369 4.847682 4.030002 5.072683 1.780216 0.000000 4.465096 2.167891 2.705277 3.444349 1.098896 2.174217 3.892268 3.404517 3.421515 4.742083 2.751200 3.694487 2.431834 0.000000 6.804245 3.436636 4.743820 2.171236 3.890490 3.444203 1.097106 5.437493 2.172400 2.730554 4.730971 4.854214 5.552943 4.989354 0.000000 2.046677 2.805234 2.189937 3.829338 3.157667 4.333269 4.821411 1.102364 5.033385 4.413605 5.247911 3.093109 2.499992 3.000918 5.725285 0.000000 2.137159 2.793855 2.199485 3.191962 3.780715 4.827261 4.355243 1.111388 5.046446 3.190808 6.070116 2.548877 3.091228 4.085888 5.013874 1.791943 0.000000 7.608931 3.932650 5.454261 3.456705 3.424483 2.178008 2.176817 6.166284 1.096839 4.719782 2.771827 5.972853 5.924753 4.335288 2.495032 6.036146 6.048845 0.000000 4.074050 2.897713 2.952879 2.191399 4.237479 4.933943 3.308689 3.129234 4.536989 1.106622 6.428880 2.595025 4.037856 4.993816 3.538785 3.953056 2.425915 5.434319 0.000000 4.814774 2.933125 3.072958 2.187716 4.251556 4.916979 3.260163 3.976531 4.494080 1.107453 6.409180 2.373017 3.920722 5.021231 3.466833 4.846783 3.705254 5.376894 1.779976 0.000000 5.752184 3.484947 4.115883 2.173038 4.627982 4.883434 2.627699 4.674126 4.039668 1.103538 6.376524 3.754974 5.111204 5.600026 2.347998 5.362643 4.061445 4.705735 1.782846 1.782676 0.000000 7.282574 4.232264 5.299520 4.904572 2.889799 2.181429 4.497999 6.126924 3.285827 6.399362 1.106620 6.117621 5.080607 2.827604 5.395856 5.676768 6.609789 3.528664 6.972411 6.725765 6.931374 0.000000 6.856843 4.220246 5.260028 4.906140 2.872540 2.181399 4.512533 5.646996 3.303599 6.405679 1.106436 6.235971 5.206908 2.797079 5.417470 4.968646 6.013153 3.557611 6.754039 6.969084 6.929940 1.779267 0.000000 7.969732 4.662037 5.993558 4.913306 3.472217 2.179495 4.076125 6.639558 2.666268 6.403005 1.103770 6.791073 6.078223 3.821756 4.755550 6.174304 6.850728 2.416217 6.984390 6.955665 6.695586 1.784753 1.784996 0.000000 0.990666 4.125056 2.711301 4.809954 5.116259 6.440697 6.180438 2.022539 6.877373 4.526775 7.597520 2.545105 3.007159 5.063819 6.875960 2.880500 2.419818 7.956584 3.833350 4.444827 5.522266 7.847289 7.558527 8.531906 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,3,8,5,6,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s4;s1s3;s6s7;s4;s6;s3;s3;s5;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6554524 0.6745288 0.5049948 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= 4465 NPrTT= 22428 LenC2= 4255 LenP2D= 14821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.43D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.826408489621 -463.902798238234 -0.076389748613 -464.048987746646 -0.146189508411 -464.055494578368 -0.006506831722 -464.059304145924 -0.003809567557 -464.059560964050 -0.000256818125 -464.059570753932 -0.000009789882 -464.059571922306 -0.000001168374 -464.059629764435 -0.000057842130 -464.059629896774 -0.000000132339 -464.059629905044 -0.000000008270 -464.059630007909 -0.000000102865 -464.059630009803 -0.000000001894 -464.059630009893 -0.000000000090 -464.059630009905 -0.000000000012 -464.059630009896 0.000000000009 -464.059630010 16 4.616101447499e+02 -2.246957689959e+03 7.374896853138e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.22D+02 8.41D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 5.36D+01 1.10D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.45D-01 4.11D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 1.89D-05 5.35D-04. 37 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.51D-09 4.06D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.43D-13 6.98D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 3.71D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.989 -7.142 120.512 -9.097 -4.405 68.691 237.866 -8.191 224.483 -24.235 -14.404 110.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.600S 2018-01-26T03:14:21.000+01:00 -18.75675 -9.94232 -9.91038 -9.90989 -9.90984 -9.89967 -9.89833 -9.89719 -9.89590 -9.89418 -9.88953 -0.92263 -0.77944 -0.71807 -0.69798 -0.64997 -0.64473 -0.58971 -0.56954 -0.53329 -0.50215 -0.44978 -0.43435 -0.42725 -0.39601 -0.39208 -0.37613 -0.36686 -0.36655 -0.35353 -0.35033 -0.34384 -0.33136 -0.31901 -0.29829 -0.29103 -0.29004 -0.26996 -0.22432 -0.21085 -0.20216 -0.03369 -0.02817 0.03874 0.07904 0.09130 0.09559 0.10423 0.11076 0.12659 0.13493 0.13781 0.14707 0.14991 0.15421 0.16264 0.16499 0.17236 0.17986 0.18427 0.20147 0.20468 0.21862 0.22653 0.24993 0.25444 0.26680 0.27188 0.28613 0.28795 0.29846 0.30993 0.33047 0.33309 0.34452 0.36166 0.37358 0.37684 0.38522 0.40452 0.40697 0.41185 0.42295 0.42572 0.43919 0.45154 0.45216 0.46531 0.49645 0.51185 0.53037 0.56052 0.57642 0.61934 0.64034 0.65918 0.66679 0.72093 0.74430 0.77737 0.79022 0.81811 0.84822 0.88817 0.90201 0.92447 0.96274 0.97257 0.99270 1.00927 1.02157 1.06104 1.06682 1.07602 1.09831 1.11027 1.11488 1.14848 1.16810 1.20547 1.21789 1.24237 1.29956 1.32734 1.38874 1.45650 1.64605 22.31363 22.52099 22.56196 22.58753 22.63232 22.64558 22.66062 22.70063 22.71071 22.80701 41.48237 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.434409 0.371989 -0.590058 0.304588 -0.545768 0.457167 -0.402649 -0.330227 -0.436615 -0.835833 -0.813534 0.202457 0.233425 0.237343 0.226689 0.230989 0.194384 0.229453 0.223126 0.231158 0.232471 0.229802 0.228964 0.222855 0.332233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.102176 0.371989 -0.154176 0.304588 -0.308425 0.457167 -0.175960 0.095145 -0.207163 -0.149078 -0.131913 0.00000 2.86411776e-01 6.43782152e-01 2.03474953e-01 1.40989396e+02 -7.14217147e+00 1.20512109e+02 -9.09692535e+00 -4.40511973e+00 6.86906127e+01 -5.8809 0.0006 0.0007 0.0008 10.9953 15.0907 39.7777 60.3201 93.3782 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 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