Gaussian 09 GINC-KIMIK2030 CBGUSER 000247054 EM64L-G09RevD.01 29-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 266.18679999999983 0 1 AuxInfo=1/0/N:16,17,15,12,13,11,14,19,20,7,5,8,10,18,21,6,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s1s6s8;s4s6;s5;s7;s8;s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14867.inp" -scrdir="/scratch/" chk=000247054.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 000247054 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 20 20 9 18 21 21 10 18 6 7 11 9 10 8 12 9 13 14 15 22 16 23 17 24 15 25 26 17 27 28 19 20 29 21 30 1.2071 1.4133 1.4434 1.1893 1.4132 1.2789 1.4353 1.4808 1.3774 1.4968 1.3902 1.429 1.3817 1.5024 1.3796 1.429 1.4172 1.0869 1.4132 1.0874 1.413 1.0908 1.3824 1.092 1.0923 1.3909 1.091 1.0897 1.5041 1.3377 1.081 1.4964 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 18 10 6 6 7 5 5 9 5 5 8 7 7 9 1 1 6 4 4 6 5 5 15 7 7 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 4 18 18 20 19 19 21 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 18 7 11 11 9 10 10 8 12 12 9 13 13 6 8 8 6 14 14 15 22 22 16 23 23 17 24 24 15 25 25 14 26 26 17 27 27 16 28 28 4 19 19 20 29 29 21 30 30 3 20 20 108.1343 128.7909 108.3627 121.4713 130.1648 108.9333 119.7577 131.2954 108.3431 131.0846 120.5695 109.0774 121.21 129.7104 127.479 127.2157 105.2053 125.1848 115.8325 118.6707 118.1712 121.7119 120.1152 118.1107 121.5757 120.3133 118.1018 121.0897 120.8084 120.4128 118.6178 120.9561 121.4449 118.7354 119.8168 121.2382 118.8787 119.8831 120.7693 119.1371 120.0936 115.1409 107.2815 137.5325 108.8564 121.2562 129.8537 109.0881 130.2236 120.6845 118.0851 106.637 135.2768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 21 21 18 18 18 18 10 10 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 13 13 7 7 9 9 4 4 6 6 5 5 22 22 7 7 23 23 8 8 24 24 10 10 25 25 12 12 27 27 2 2 4 4 18 18 29 29 19 19 30 30 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 21 21 10 10 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 19 3 20 6 14 2 19 9 10 9 10 8 12 8 12 15 22 15 22 1 8 1 8 4 14 4 14 9 13 9 13 16 23 16 23 1 6 1 6 17 24 17 24 15 25 15 25 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 28 20 29 20 29 21 30 21 30 2 3 2 3 -178.5098 -0.5196 -179.8692 0.4473 52.6333 -133.8958 -178.1108 4.7321 2.1192 -176.6873 -178.2563 2.9373 -0.4994 178.8745 179.9197 -0.7064 -0.9903 179.4823 178.5433 -0.9841 173.7129 -2.8362 -7.6663 175.7847 170.262 -3.0394 -8.2353 178.4633 -1.3146 179.1807 179.2335 -0.2712 -179.1093 0.7099 0.2005 -179.9804 -174.0295 2.5316 5.4197 -178.0191 0.1342 -179.786 -179.2572 0.8226 -172.5693 6.1151 1.3505 -179.965 -0.7574 179.8639 178.7778 -0.6009 -0.0064 179.8878 -179.8279 0.0663 0.0611 -179.8749 179.9815 0.0456 0.5868 179.9588 -178.0665 1.3055 -0.1275 179.8078 179.9794 -0.0853 0.4067 178.4934 177.7116 -4.2017 -0.1247 179.1576 -177.9941 1.2882 -0.1933 -179.7965 -179.5561 0.8406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 9099 LenP2D= 30058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.63D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00812 0.01038 0.01053 0.01354 0.01482 0.01579 0.01655 0.01721 0.01766 0.01813 0.01880 0.01986 0.02006 0.02037 0.02062 0.02074 0.02091 0.02106 0.02133 0.02187 0.02205 0.02216 0.02260 0.03061 0.04377 0.05094 0.05881 0.14903 0.15930 0.15995 0.15998 0.16000 0.16001 0.16003 0.16005 0.16070 0.17386 0.21995 0.22160 0.22621 0.22702 0.23269 0.24021 0.24560 0.24601 0.24851 0.24965 0.25008 0.25205 0.25522 0.29249 0.30494 0.30789 0.32107 0.33288 0.34039 0.34564 0.34586 0.34704 0.34728 0.34841 0.35106 0.35163 0.35949 0.35974 0.36537 0.37330 0.38622 0.39916 0.40789 0.41053 0.41956 0.43030 0.44020 0.45870 0.46961 0.47410 0.47800 0.48806 0.51118 0.55917 0.71559 0.88066 1.07707 RFO step: Lambda=-1.09308774D-06. 1 2 3 0.00126253 0.00000117 0.00000000 0.00000088 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.39552 2.69058 2.76193 2.33573 2.64940 2.43521 2.70957 2.81037 2.64759 2.84266 2.68694 2.69210 2.65586 2.83795 2.65195 2.70760 2.69164 2.06859 2.68596 2.07014 2.68132 2.06905 2.65526 2.06730 2.06995 2.67736 2.07065 2.06945 2.80538 2.57620 2.05762 2.81317 2.05819 1.87088 2.22742 1.89514 2.11676 2.27119 1.89249 2.10243 2.28601 1.89165 2.29500 2.09652 1.90317 2.12608 2.25381 2.23837 2.20252 1.84211 2.18378 2.03972 2.05497 2.06262 2.12037 2.10001 2.06631 2.12066 2.09621 2.06178 2.10030 2.12110 2.11148 2.05989 2.11178 2.11684 2.08731 2.07875 2.11536 2.08451 2.08331 2.10030 2.09505 2.08784 2.06672 1.89079 2.32375 1.89621 2.14864 2.23829 1.90230 2.24991 2.13093 2.12158 1.86454 2.29706 -3.08946 -0.00589 -3.13547 0.00942 0.90979 -2.33880 -3.03984 0.17727 -0.00647 -3.08354 3.12144 0.04437 0.01679 -3.12987 -3.10951 0.02702 -0.03239 3.12972 3.09223 -0.02884 3.11615 -0.00556 -0.09913 3.06235 3.02124 -0.01251 -0.03924 -3.07298 -0.02028 3.13656 3.12570 -0.00064 -3.13329 0.00566 0.00274 -3.14150 -3.10616 0.01608 0.01873 3.14097 -0.00204 -3.14021 -3.12505 0.01996 -3.07264 0.06062 -0.02990 3.10336 -0.01056 -3.12647 3.11076 -0.00515 -0.00220 3.13839 -3.14118 -0.00059 0.00258 -3.13769 3.14071 0.00044 0.04231 -3.12484 -3.09070 0.02534 -0.00049 3.13979 -3.14108 -0.00081 -0.00022 -3.13293 3.07141 -0.06130 0.00618 3.13801 3.13831 -0.01305 -0.00980 3.13555 3.14077 0.00293 0.00001 -0.00002 0.00011 0.00001 -0.00008 0.00008 -0.00010 -0.00004 -0.00010 -0.00009 -0.00015 -0.00011 -0.00009 -0.00007 -0.00009 -0.00004 -0.00011 -0.00004 -0.00014 -0.00005 -0.00012 -0.00004 -0.00009 -0.00001 -0.00003 -0.00008 -0.00003 -0.00003 -0.00009 0.00003 -0.00008 -0.00020 -0.00008 0.00000 0.00011 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00005 0.00011 -0.00010 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00010 -0.00005 0.00011 0.00009 0.00009 -0.00002 0.00008 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00008 -0.00005 0.00007 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00007 0.00005 -0.00007 0.00005 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00005 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00009 0.00010 -0.00008 0.00011 0.00005 0.00046 -0.00022 0.00009 -0.00043 -0.00043 -0.00009 0.00001 -0.00005 -0.00026 -0.00021 0.00002 -0.00002 -0.00009 -0.00003 0.00004 -0.00007 -0.00004 -0.00012 -0.00005 -0.00009 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00009 0.00002 -0.00002 -0.00017 -0.00007 -0.00003 0.00125 -0.00009 -0.00005 0.00014 0.00010 0.00011 -0.00016 0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00004 -0.00019 0.00019 0.00003 -0.00048 0.00051 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00002 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-0.00017 -0.00011 -0.00006 -0.00011 -0.00012 -0.00009 -0.00004 -0.00010 -0.00005 -0.00010 -0.00003 -0.00009 -0.00001 -0.00004 -0.00010 -0.00004 -0.00004 -0.00013 0.00000 -0.00011 -0.00023 -0.00008 0.00008 -0.00118 0.00012 0.00006 -0.00018 -0.00016 -0.00011 0.00023 -0.00001 0.00002 0.00000 -0.00003 0.00007 -0.00004 0.00002 -0.00007 0.00007 0.00060 -0.00065 0.00002 0.00005 -0.00007 0.00001 -0.00003 0.00005 -0.00002 -0.00006 0.00012 -0.00005 0.00011 -0.00023 0.00012 -0.00015 0.00001 0.00014 0.00002 -0.00008 0.00006 0.00001 -0.00009 0.00008 -0.00023 0.00001 0.00001 0.00005 -0.00006 0.00002 0.00001 0.00005 -0.00006 -0.00004 -0.00016 0.00020 0.00071 -0.00246 0.00091 0.00169 -0.00244 -0.00274 -0.00113 0.00301 0.00013 0.00068 -0.00008 0.00048 0.00032 -0.00004 0.00054 0.00019 -0.00060 -0.00023 -0.00085 -0.00047 0.00052 -0.00050 -0.00013 -0.00115 -0.00043 -0.00008 0.00029 0.00064 -0.00064 -0.00054 -0.00033 -0.00023 0.00047 0.00041 0.00007 0.00002 -0.00029 0.00070 -0.00039 0.00060 0.00022 0.00009 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2.05804 1.87093 2.22749 1.89517 2.11677 2.27114 1.89243 2.10243 2.28608 1.89164 2.29503 2.09650 1.90309 2.12616 2.25381 2.23820 2.20265 1.84221 2.18390 2.03959 2.05497 2.06264 2.12028 2.10008 2.06628 2.12070 2.09621 2.06170 2.10038 2.12110 2.11149 2.05974 2.11192 2.11679 2.08734 2.07879 2.11540 2.08446 2.08332 2.10033 2.09500 2.08786 2.06663 1.89065 2.32377 1.89632 2.14858 2.23825 1.90232 2.24998 2.13084 2.12151 1.86447 2.29718 -3.08986 -0.00941 -3.13594 0.01262 0.91006 -2.33855 -3.04240 0.17876 -0.00580 -3.08295 3.12205 0.04490 0.01683 -3.13040 -3.10940 0.02655 -0.03292 3.12952 3.09164 -0.02911 3.11863 -0.00664 -0.09656 3.06135 3.02092 -0.01280 -0.03965 -3.07337 -0.02102 3.13582 3.12546 -0.00089 -3.13261 0.00622 0.00279 -3.14156 -3.10851 0.01720 0.01638 -3.14110 -0.00178 -3.14018 -3.12479 0.01999 -3.07254 0.06059 -0.02982 3.10332 -0.01025 -3.12631 3.11075 -0.00531 -0.00208 3.13838 -3.14095 -0.00050 0.00249 -3.13779 3.14085 0.00057 0.04221 -3.12479 -3.09067 0.02552 -0.00059 3.13970 -3.14105 -0.00075 0.00231 -3.13107 3.07019 -0.06320 0.00572 3.13760 3.13855 -0.01275 -0.01148 3.13805 3.13903 0.00538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000052 0.005196 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.890967e-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 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 20 20 9 18 21 21 10 18 6 7 11 9 10 8 12 9 13 14 15 22 16 23 17 24 15 25 26 17 27 28 19 20 29 21 30 1.2677 1.4238 1.4616 1.236 1.402 1.2887 1.4338 1.4872 1.401 1.5043 1.4219 1.4246 1.4054 1.5018 1.4034 1.4328 1.4244 1.0947 1.4213 1.0955 1.4189 1.0949 1.4051 1.094 1.0954 1.4168 1.0957 1.0951 1.4845 1.3633 1.0888 1.4887 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 18 10 6 6 7 5 5 9 5 5 8 7 7 9 1 1 6 4 4 6 5 5 15 7 7 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 4 18 18 20 19 19 21 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 18 7 11 11 9 10 10 8 12 12 9 13 13 6 8 8 6 14 14 15 22 22 16 23 23 17 24 24 15 25 25 14 26 26 17 27 27 16 28 28 4 19 19 20 29 29 21 30 30 3 20 20 107.1935 127.6217 108.5835 121.2814 130.1294 108.4317 120.4605 130.9786 108.3837 131.4938 120.1219 109.0438 121.8157 129.1336 128.2491 126.1954 105.5449 125.1213 116.8673 117.741 118.1794 121.4882 120.3219 118.3911 121.5047 120.104 118.1316 120.3383 121.5298 120.9789 118.0232 120.9961 121.2862 119.5939 119.1038 121.2013 119.4338 119.3648 120.3381 120.0375 119.6244 118.4143 108.3342 133.141 108.645 123.1081 128.2446 108.9938 128.9106 122.0932 121.5575 106.8304 131.6118 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 21 21 18 18 18 18 10 10 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 13 13 7 7 9 9 4 4 6 6 5 5 22 22 7 7 23 23 8 8 24 24 10 10 25 25 12 12 27 27 2 2 4 4 18 18 29 29 19 19 30 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 18 18 21 21 10 10 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 19 3 20 6 14 2 19 9 10 9 10 8 12 8 12 15 22 15 22 1 8 1 8 4 14 4 14 9 13 9 13 16 23 16 23 1 6 1 6 17 24 17 24 15 25 15 25 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 28 20 29 20 29 21 30 21 30 2 3 2 -177.013 -0.3378 -179.6493 0.5396 52.1274 -134.0032 -174.1698 10.1571 -0.3706 -176.6736 178.8453 2.5422 0.962 -179.3286 -178.1616 1.5479 -1.8561 179.3198 177.1718 -1.6522 178.542 -0.3183 -5.6799 175.4598 173.1042 -0.7165 -2.2483 -176.069 -1.1622 179.7115 179.0895 -0.0369 -179.5241 0.3242 0.1571 -179.9946 -177.9698 0.9211 1.0731 -180.0359 -0.1169 -179.921 -179.0523 1.1437 -176.0491 3.4735 -1.7132 177.8094 -0.6049 -179.1336 178.2335 -0.2953 -0.126 179.8167 -179.9765 -0.0338 0.1478 -179.7763 179.9494 0.0253 2.4242 -179.04 -177.0842 1.4516 -0.0279 179.8965 -179.9706 -0.0462 -0.0124 -179.5039 175.979 -3.5125 0.3544 179.7947 179.812 -0.7476 -0.5613 179.654 179.9528 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:16,17,15,12,13,11,14,19,20,7,5,8,10,18,21,6,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s1s6s8;s4s6;s5;s7;s8;s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.968738 0.000000 5.379629 2.261385 0.000000 3.196045 2.273521 4.502838 0.000000 3.552498 5.874230 7.921136 3.772446 0.000000 2.428242 4.471983 6.493635 2.488687 1.435308 0.000000 3.552225 6.718802 8.594434 4.843449 1.480785 2.364732 0.000000 2.430699 6.095353 7.753217 4.589168 2.359375 2.382704 1.429006 0.000000 1.207138 4.595325 6.298459 3.196577 2.386340 1.496787 2.388052 1.502425 0.000000 3.152745 3.648370 5.824239 1.413167 2.444039 1.390159 3.679049 3.754941 2.630454 0.000000 4.810649 6.492065 8.641699 4.248127 1.377449 2.453938 2.592539 3.708080 3.698640 2.845251 0.000000 4.806725 8.099847 9.958779 6.199751 2.605985 3.721351 1.381740 2.441244 3.699836 4.983348 3.277308 0.000000 3.117037 7.042066 8.465837 5.794593 3.673691 3.739699 2.447147 1.379613 2.609449 5.088880 4.971496 2.846640 0.000000 4.548953 4.591487 6.793016 2.408078 2.788931 2.425001 4.250677 4.735450 3.878229 1.428968 2.442053 5.363233 6.113160 0.000000 5.197554 5.921650 8.117918 3.685010 2.397697 2.796036 3.831108 4.706853 4.271191 2.439905 1.417178 4.671815 6.055268 1.382435 0.000000 5.174968 8.838052 10.524586 7.143849 3.834944 4.705782 2.397210 2.774445 4.258350 6.058131 4.665988 1.413240 2.437579 6.622838 6.040347 0.000000 4.502154 8.386724 9.868383 6.978919 4.243966 4.716397 2.785752 2.395032 3.847166 6.104169 5.350795 2.443481 1.412950 6.936188 6.616338 1.390892 0.000000 2.951856 1.413345 3.419409 1.278881 4.559819 3.162656 5.419351 4.880627 3.387243 2.428378 5.223695 6.799270 5.924469 3.531912 4.777937 7.586325 7.222284 0.000000 2.714879 2.350101 3.483667 2.595354 4.902158 3.573757 5.503127 4.777730 3.385820 3.276029 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0.000000 3.615202 5.888724 7.936675 3.793501 0.000000 2.496161 4.478147 6.517924 2.506195 1.433841 0.000000 3.603583 6.706931 8.558479 4.870523 1.487184 2.372074 0.000000 2.471991 6.056685 7.688152 4.614568 2.361682 2.393535 1.424598 0.000000 1.267652 4.556614 6.264078 3.215246 2.383828 1.504272 2.383479 1.501777 0.000000 3.224048 3.678566 5.904645 1.402001 2.478839 1.421865 3.721326 3.795123 2.662664 0.000000 4.898246 6.550851 8.714160 4.279146 1.401047 2.470834 2.619254 3.732642 3.720298 2.882769 0.000000 4.871175 8.110800 9.928010 6.253704 2.637514 3.752822 1.405419 2.452390 3.715893 5.050941 3.321501 0.000000 3.136822 6.989217 8.356737 5.835081 3.703339 3.771989 2.471193 1.403351 2.623923 5.148028 5.023200 2.869820 0.000000 4.624087 4.677774 6.937884 2.415402 2.815902 2.443603 4.283364 4.764655 3.902384 1.432801 2.466125 5.421174 6.165231 0.000000 5.289075 6.015144 8.250852 3.715318 2.424148 2.818634 3.862036 4.736965 4.299978 2.469764 1.424357 4.722526 6.111151 1.405101 0.000000 5.230149 8.831567 10.457502 7.202553 3.872186 4.744550 2.427981 2.796237 4.280889 6.131483 4.717964 1.421348 2.459952 6.686386 6.098553 0.000000 4.533393 8.350029 9.760599 7.032550 4.287306 4.758165 2.823682 2.420816 3.867677 6.176923 5.415250 2.472648 1.418893 7.002772 6.684830 1.416796 0.000000 2.993726 1.423792 3.495962 1.288660 4.549964 3.158629 5.413286 4.885014 3.400758 2.414961 5.227548 6.812886 5.939945 3.540048 4.792588 7.606004 7.241196 0.000000 2.882470 2.358138 3.532423 2.545747 4.764323 3.474467 5.396311 4.744545 3.397376 3.165709 5.580296 6.728902 5.641065 4.320058 5.370730 7.388191 6.929423 1.484545 0.000000 3.700446 2.369008 2.487507 3.581160 6.095116 4.780715 6.628184 5.823289 4.500361 4.444267 6.941735 7.941231 6.535160 5.576616 6.695113 8.477835 7.867933 2.314394 1.363266 0.000000 4.256306 1.461552 1.236015 3.534252 6.732520 5.324740 7.383993 6.577048 5.137218 4.736020 7.509410 8.757323 7.333688 5.809969 7.087313 9.341328 8.720023 2.322406 2.322853 1.488665 0.000000 5.796421 7.644414 9.794772 5.372666 2.182504 3.470497 2.938537 4.266859 4.564334 3.977323 1.094652 3.158682 5.407558 3.453844 2.191205 4.573683 5.520762 6.314063 6.601737 7.964035 8.584431 0.000000 5.785983 8.765429 10.683538 6.751899 2.968659 4.300529 2.187316 3.455961 4.570081 5.445155 3.172866 1.095472 3.965189 5.534706 4.589635 2.186831 3.461147 7.430718 7.412389 8.682155 9.487691 2.656366 0.000000 2.960861 6.816512 7.932733 6.019343 4.531144 4.299814 3.460681 2.172645 2.912595 5.570497 5.904849 3.964587 1.094892 6.740064 6.873695 3.460748 2.199288 5.928672 5.552335 6.250149 7.008899 6.390097 5.060005 0.000000 5.369397 4.598161 6.829622 2.596920 3.909250 3.427822 5.373616 5.795732 4.813694 2.173142 3.460512 6.509356 7.188022 1.093969 2.180428 7.778297 8.073140 3.692755 4.633939 5.756736 5.793308 4.361003 6.587568 7.700734 0.000000 6.379315 6.826969 9.062932 4.575826 3.418398 3.913927 4.783642 5.768371 5.393699 3.454514 2.183948 5.467777 7.120154 2.161333 1.095368 6.879211 7.593658 5.675665 6.290452 7.585504 7.929543 2.517964 5.145635 7.923176 2.501444 0.000000 6.318866 9.923319 11.545721 8.257076 4.796656 5.778965 3.421384 3.891923 5.375378 7.142394 5.466416 2.179811 3.447258 7.595896 6.881458 1.095742 2.174972 8.687258 8.452231 9.540293 10.429281 5.133466 2.509281 4.362207 8.685056 7.565547 0.000000 5.284437 9.157292 10.413464 7.992416 5.380988 5.796587 3.918644 3.418642 4.790140 7.208774 6.504212 3.458179 2.183600 8.080241 7.779738 2.177259 1.095105 8.117318 7.735576 8.568755 9.432024 6.570620 4.355502 2.539675 9.144382 8.684268 2.495440 0.000000 2.826400 3.392673 4.573066 2.961154 4.191097 3.096288 4.735661 4.186503 3.041744 3.088203 5.026049 5.992880 5.092918 4.175171 4.995757 6.655702 6.280255 2.270533 1.088844 2.209480 3.388144 5.972686 6.650253 5.128540 4.670106 5.930022 7.686411 7.106332 0.000000 4.323529 3.404805 2.888142 4.628013 6.812009 5.576439 7.209042 6.343733 5.158113 5.380864 7.700581 8.449307 6.900205 6.501279 7.541449 8.875040 8.191800 3.382523 2.215842 1.089146 2.263897 8.677251 9.219878 6.532524 6.716846 8.430118 9.905368 8.806034 2.721416 0.000000 0.6009361 0.1968446 0.1542593 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 9104 LenP2D= 30012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.73D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -932.096862709939 -932.191580448784 -0.094717738845 -932.289248983375 -0.097668534591 -931.707691189722 0.581557793652 -932.362661373788 -0.654970184065 -932.401526846227 -0.038865472439 -932.411737366464 -0.010210520238 -932.412461808887 -0.000724442422 -932.412511448852 -0.000049639966 -932.412522351023 -0.000010902170 -932.412524617252 -0.000002266229 -932.412558616558 -0.000033999306 -932.412558949068 -0.000000332510 -932.412558723478 0.000000225590 -932.412559052723 -0.000000329245 -932.412559066224 -0.000000013501 -932.412559067059 -0.000000000835 -932.412559067167 -0.000000000109 -932.412559067180 -0.000000000013 -932.412559067198 -0.000000000017 -932.412559067 20 9.290275691437e+02 -5.139793156203e+03 1.795545944960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57921846e+00 5.71038602e-01 1.54546369e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.060383289 -0.063845294 -0.001623321 0.003947474 0.003802988 -0.004061730 -0.071833281 -0.032961702 -0.013871534 0.015550028 0.010523881 0.005197775 -0.002523321 -0.018083784 -0.000232336 0.017937003 -0.000642555 0.002837160 -0.018301087 -0.001939243 -0.001881868 -0.003430945 0.016179797 -0.001532465 0.058605010 0.054877836 -0.000194045 -0.025016687 0.003893321 -0.003894270 0.004150818 0.011424562 0.000048680 0.010352251 0.002727360 0.001268672 0.002447177 -0.013936994 0.000792740 -0.012244838 -0.002474838 -0.003680357 0.010689930 0.012181306 0.003455183 0.012506858 0.010186479 0.001257489 -0.002275872 -0.016429822 -0.000211251 -0.008599006 -0.007372785 0.002170239 0.022296930 0.021567616 -0.009102591 -0.024191114 -0.010934695 -0.003487326 0.058931026 0.023626349 0.016150005 0.004758244 0.002188146 0.000447255 0.002957260 0.004458424 0.000319973 -0.001860964 -0.002308306 -0.000191543 -0.001459332 -0.000487224 -0.001144551 -0.000901695 0.002319047 -0.000108314 0.003293145 -0.000764416 0.000277241 0.002745402 -0.002734910 0.000204847 0.001640815 -0.000654320 0.005237692 0.000212061 -0.004386225 0.005552553 0.071833281 0.018496065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.428544882351 -932.428580169642 -0.000035287291 -932.428579837361 0.000000332280 -932.428580452084 -0.000000614722 -932.428580648034 -0.000000195951 -932.428580688810 -0.000000040776 -932.428580690037 -0.000000001227 -932.428580690368 -0.000000000331 -932.428580690377 -0.000000000008 -932.428580690385 -0.000000000008 -932.428580690 10 9.280332516707e+02 -5.118680342947e+03 1.785547494591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827109 -18.789904 -18.773488 -14.035097 -10.050767 -10.034603 -10.005290 -9.981265 -9.963394 -9.956667 -9.944105 -9.940271 -9.936671 -9.935657 -9.934013 -9.932473 -9.931682 -9.931670 -9.929338 -9.929310 -9.929185 -1.034562 -0.976596 -0.963700 -0.889425 -0.829901 -0.792041 -0.772800 -0.748291 -0.717943 -0.701851 -0.676729 -0.646608 -0.619075 -0.594293 -0.580564 -0.559287 -0.541984 -0.532955 -0.526335 -0.491670 -0.472275 -0.461095 -0.450563 -0.442544 -0.434124 -0.420501 -0.417120 -0.412142 -0.403959 -0.402010 -0.399781 -0.390463 -0.382352 -0.363635 -0.351144 -0.348148 -0.345527 -0.340442 -0.340318 -0.335642 -0.320890 -0.299302 -0.288129 -0.272559 -0.261023 -0.253295 -0.251471 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-0.00039 0.03196 0.01185 0.00881 -0.01541 0.00099 -0.00617 0.00190 -0.04548 0.00277 -0.02442 -0.00844 -0.01040 0.01286 -0.05639 0.04844 -0.05796 0.00148 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85911 0.97717 0.87367 1.19514 1.20015 0.96543 0.30700 0.31261 0.34993 1.13251 0.85911 0.96717 0.89392 1.06009 1.14477 1.18538 0.25125 0.34144 0.38105 1.13258 0.85907 0.98732 0.84252 1.04609 1.08379 1.23146 0.23147 0.33888 0.39668 1.15952 0.83053 0.86820 0.72364 0.95627 0.96306 1.06498 -0.00010 0.08899 0.29733 1.17436 0.81371 0.75509 0.45520 0.90179 0.93421 0.76601 -0.19373 -0.12823 0.20918 1.17427 0.81371 0.74094 0.50133 0.91087 0.89797 0.81809 -0.10431 0.04129 0.24359 1.17434 0.81372 0.75375 0.45436 0.92805 0.90933 0.77110 -0.12301 -0.14207 0.20369 1.17432 0.81373 0.74947 0.47403 0.89729 0.93104 0.79202 -0.11982 -0.18611 0.21933 1.17460 0.81360 0.78782 0.35245 0.89582 0.89276 0.68856 0.18034 0.27585 0.17855 1.17437 0.81388 0.76341 0.40267 0.85792 0.94062 0.77949 0.01373 -0.04687 0.17446 1.17434 0.81403 0.74843 0.57109 0.93298 0.91892 0.77227 0.21372 0.05864 0.23494 1.17436 0.81403 0.75034 0.55892 0.91758 0.93603 0.76459 0.05544 0.17761 0.23511 1.17439 0.81398 0.75489 0.57813 0.92195 0.95126 0.73492 0.12381 0.15984 0.21511 1.17438 0.81403 0.75367 0.56245 0.93280 0.90481 0.77488 0.12721 0.10077 0.23276 1.17444 0.81410 0.75934 0.52343 0.90650 0.94731 0.74101 -0.04233 0.14689 0.22800 1.17445 0.81411 0.75937 0.52759 0.93963 0.90944 0.74130 0.15675 -0.03917 0.23563 1.17442 0.81415 0.75584 0.52937 0.91233 0.93232 0.75682 0.02104 0.09747 0.23726 1.17447 0.81411 0.78423 0.36915 0.79737 0.84197 0.86805 -0.00295 0.07386 0.16802 1.17446 0.81403 0.77309 0.49198 0.91309 0.80935 0.86853 0.11210 0.11026 0.12182 1.17441 0.81411 0.76307 0.53454 0.86740 0.85355 0.88595 0.04982 0.18193 0.16333 1.17466 0.81396 0.80616 0.27117 0.85129 0.76010 0.82679 0.07708 0.13153 0.14154 0.51501 0.23206 0.51522 0.23699 0.51217 0.20431 0.51123 0.22446 0.51456 0.24754 0.51493 0.25137 0.51465 0.24667 0.50835 0.21038 0.50616 0.21663 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 26 27 28 29 30 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H -0.172755 -0.216691 -0.149862 0.047578 0.312424 -0.037757 0.256724 0.254684 -0.240347 0.126311 -0.439359 -0.384012 -0.428290 -0.377765 -0.198698 -0.219114 -0.231027 0.111719 -0.188703 -0.288106 0.145727 0.252926 0.247787 0.283521 0.264318 0.237897 0.233705 0.238684 0.281276 0.277208 0.00000 2.64886003e+00 9.12682246e-01 1.70522906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7327 2.3198 4.3343 8.3365 -127.2830 -106.4606 -121.0262 -5.7724 -10.8327 -2.8879 -9.0264 11.7960 -2.7696 -5.7724 -10.8327 -2.8879 267.4329 12.9934 -22.7579 41.4472 22.2984 53.7083 -16.1494 -20.8224 -3.0650 13.0006 -6943.4012 -1883.8667 -317.9042 -463.7988 -173.5815 -174.2278 68.9344 -104.5583 77.4772 -1374.0189 -1153.3980 -437.7204 -16.8576 -29.0088 -1.0056 0 -932.4285807 6.009E-9 9.738E-5 -6.7109231,8.770047,-2.0591239,-4.2916203,-8.0538231,-2.1470691 C01 [X(C17H9N1O3)] 2.64886 0.9126822 1.7052291 @ -0.000002909 0.000018614 -0.000157637 -0.000049971 0.000248392 0.000050884 -0.000081881 0.000111960 0.000037846 0.000092430 0.000109195 -0.000016121 -0.000064821 0.000003821 -0.000073288 -0.000067144 0.000069333 -0.000129746 0.000002129 -0.000033898 0.000027716 0.000087809 0.000010344 -0.000094548 0.000104467 0.000080922 0.000407174 0.000079540 -0.000125205 0.000003387 -0.000076458 -0.000014056 0.000029634 0.000010953 -0.000066464 -0.000010012 0.000026821 0.000022493 -0.000029819 0.000066293 0.000024897 0.000051836 0.000016954 -0.000055655 -0.000029815 -0.000092672 0.000032194 -0.000013318 -0.000055972 0.000067995 0.000000323 0.000089160 -0.000211779 0.000035145 -0.000025851 0.000133308 -0.000017974 -0.000189709 0.000073916 -0.000016391 0.000279634 -0.000443876 0.000066993 -0.000032858 -0.000033458 0.000000556 -0.000019343 -0.000042265 -0.000001704 0.000027311 0.000027643 0.000007191 -0.000011800 -0.000037122 -0.000004371 -0.000004576 -0.000027951 0.000004256 -0.000028053 0.000010564 -0.000007513 -0.000023572 0.000024105 -0.000004306 -0.000057486 -0.000021938 -0.000050105 0.000001577 0.000043970 -0.000066274 266.18679999999983 AuxInfo=1/0/N:16,17,15,12,13,11,14,19,20,7,5,8,10,18,21,6,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s1s6s8;s4s6;s5;s7;s8;s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247054 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:16,17,15,12,13,11,14,19,20,7,5,8,10,18,21,6,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s1s6s8;s4s6;s5;s7;s8;s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15503.inp" -scrdir="/scratch/" chk=000247054-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 000247054 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000512 0.000112 0.021446 0.007171 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.673556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.6709675360 228 540 228 71 71 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 30 30 30 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 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:16,17,15,12,13,11,14,19,20,7,5,8,10,18,21,6,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s1s6s8;s4s6;s5;s7;s8;s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.881164 0.000000 5.291198 2.356851 0.000000 3.229325 2.331087 4.634919 0.000000 3.615202 5.888724 7.936675 3.793501 0.000000 2.496161 4.478147 6.517924 2.506195 1.433841 0.000000 3.603583 6.706930 8.558479 4.870523 1.487184 2.372074 0.000000 2.471991 6.056685 7.688152 4.614568 2.361682 2.393535 1.424598 0.000000 1.267652 4.556613 6.264078 3.215246 2.383829 1.504271 2.383478 1.501777 0.000000 3.224048 3.678566 5.904645 1.402001 2.478839 1.421866 3.721326 3.795124 2.662664 0.000000 4.898247 6.550851 8.714160 4.279147 1.401047 2.470835 2.619255 3.732642 3.720298 2.882770 0.000000 4.871175 8.110800 9.928010 6.253704 2.637514 3.752822 1.405419 2.452390 3.715893 5.050941 3.321501 0.000000 3.136823 6.989217 8.356737 5.835081 3.703339 3.771989 2.471193 1.403351 2.623923 5.148028 5.023200 2.869821 0.000000 4.624087 4.677774 6.937884 2.415402 2.815902 2.443604 4.283364 4.764655 3.902384 1.432801 2.466125 5.421173 6.165231 0.000000 5.289075 6.015144 8.250852 3.715319 2.424147 2.818634 3.862036 4.736964 4.299978 2.469765 1.424357 4.722526 6.111151 1.405101 0.000000 5.230150 8.831567 10.457502 7.202553 3.872186 4.744550 2.427981 2.796237 4.280890 6.131484 4.717965 1.421349 2.459952 6.686386 6.098553 0.000000 4.533394 8.350029 9.760599 7.032550 4.287306 4.758165 2.823682 2.420816 3.867677 6.176923 5.415250 2.472648 1.418894 7.002772 6.684829 1.416796 0.000000 2.993726 1.423791 3.495963 1.288660 4.549964 3.158629 5.413286 4.885014 3.400758 2.414961 5.227549 6.812886 5.939945 3.540048 4.792589 7.606004 7.241196 0.000000 2.882469 2.358138 3.532423 2.545747 4.764323 3.474467 5.396311 4.744545 3.397375 3.165709 5.580296 6.728902 5.641064 4.320058 5.370729 7.388191 6.929423 1.484545 0.000000 3.700446 2.369008 2.487507 3.581160 6.095116 4.780714 6.628184 5.823289 4.500360 4.444266 6.941735 7.941231 6.535160 5.576616 6.695113 8.477835 7.867933 2.314394 1.363266 0.000000 4.256307 1.461552 1.236015 3.534252 6.732521 5.324740 7.383993 6.577049 5.137218 4.736020 7.509411 8.757324 7.333688 5.809969 7.087313 9.341329 8.720023 2.322406 2.322853 1.488666 0.000000 5.796421 7.644413 9.794772 5.372666 2.182504 3.470496 2.938536 4.266859 4.564334 3.977323 1.094651 3.158681 5.407558 3.453844 2.191205 4.573683 5.520761 6.314063 6.601737 7.964034 8.584431 0.000000 5.785983 8.765429 10.683538 6.751899 2.968659 4.300529 2.187316 3.455961 4.570081 5.445155 3.172866 1.095472 3.965190 5.534706 4.589635 2.186831 3.461147 7.430719 7.412389 8.682155 9.487692 2.656366 0.000000 2.960861 6.816511 7.932733 6.019342 4.531144 4.299814 3.460680 2.172645 2.912595 5.570497 5.904849 3.964587 1.094892 6.740064 6.873695 3.460748 2.199288 5.928672 5.552335 6.250148 7.008899 6.390096 5.060005 0.000000 5.369397 4.598161 6.829622 2.596920 3.909250 3.427823 5.373616 5.795732 4.813694 2.173142 3.460512 6.509356 7.188023 1.093970 2.180429 7.778297 8.073141 3.692755 4.633939 5.756736 5.793308 4.361003 6.587568 7.700734 0.000000 6.379316 6.826969 9.062932 4.575826 3.418399 3.913927 4.783642 5.768372 5.393699 3.454514 2.183948 5.467777 7.120154 2.161334 1.095369 6.879212 7.593658 5.675666 6.290452 7.585504 7.929543 2.517964 5.145636 7.923176 2.501444 0.000000 6.318867 9.923318 11.545721 8.257076 4.796656 5.778964 3.421384 3.891923 5.375378 7.142394 5.466416 2.179812 3.447258 7.595895 6.881458 1.095741 2.174971 8.687258 8.452230 9.540293 10.429281 5.133465 2.509281 4.362207 8.685057 7.565547 0.000000 5.284437 9.157292 10.413464 7.992416 5.380988 5.796587 3.918644 3.418642 4.790140 7.208774 6.504212 3.458179 2.183600 8.080241 7.779738 2.177259 1.095105 8.117318 7.735576 8.568755 9.432024 6.570620 4.355502 2.539675 9.144382 8.684268 2.495439 0.000000 2.826400 3.392673 4.573066 2.961155 4.191098 3.096288 4.735661 4.186503 3.041744 3.088203 5.026049 5.992880 5.092918 4.175171 4.995757 6.655703 6.280256 2.270533 1.088843 2.209479 3.388144 5.972686 6.650254 5.128540 4.670106 5.930022 7.686411 7.106332 0.000000 4.323528 3.404805 2.888141 4.628013 6.812009 5.576439 7.209042 6.343732 5.158112 5.380864 7.700581 8.449307 6.900205 6.501279 7.541449 8.875040 8.191800 3.382523 2.215842 1.089146 2.263897 8.677250 9.219878 6.532524 6.716846 8.430118 9.905368 8.806034 2.721416 0.000000 C17H9NO3 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 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:16,17,15,12,13,11,14,19,20,7,5,8,10,18,21,6,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1,20.1/rA:30O1OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s7;s1s6s8;s4s6;s5;s7;s8;s10;s11s14;s12;s13s16;s2s4;s18;s19;s2s3s20;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6009361 0.1968446 0.1542593 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= 10440 NPrTT= 55083 LenC2= 9104 LenP2D= 30012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.73D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -932.119353105087 -932.182831766385 -0.063478661299 -932.155551416691 0.027280349695 -931.407280369574 0.748271047116 -931.407336584771 -0.000056215196 -931.612360785415 -0.205024200644 -931.114084734100 0.498276051314 -929.739081347275 1.375003386825 -932.265229981136 -2.526148633861 -931.591387237115 0.673842744021 -932.355998348665 -0.764611111550 -932.423955807320 -0.067957458654 -932.427092041216 -0.003136233897 -932.428110784495 -0.001018743279 -932.428488572856 -0.000377788361 -932.428567276984 -0.000078704128 -932.428583779902 -0.000016502918 -932.428591317803 -0.000007537902 -932.428592908780 -0.000001590977 -932.428593247322 -0.000000338542 -932.428593312709 -0.000000065387 -932.428593328588 -0.000000015879 -932.428593330008 -0.000000001420 -932.428593330063 -0.000000000054 -932.428593330057 0.000000000005 -932.428593330 25 9.280332073840e+02 -5.118680160438e+03 1.785547392188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788176. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.20D-14 1.08D-09 XBig12= 1.31D+03 1.64D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.20D-14 1.08D-09 XBig12= 2.66D+02 2.75D+00. 90 vectors produced by pass 2 Test12= 1.20D-14 1.08D-09 XBig12= 1.71D+00 1.40D-01. 90 vectors produced by pass 3 Test12= 1.20D-14 1.08D-09 XBig12= 1.66D-03 3.84D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.08D-09 XBig12= 5.76D-07 6.47D-05. 20 vectors produced by pass 5 Test12= 1.20D-14 1.08D-09 XBig12= 6.69D-11 8.80D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.08D-09 XBig12= 1.05D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.212 13.073 241.555 8.677 1.216 92.040 747.830 91.966 588.182 38.678 4.194 161.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.300S 2018-01-29T01:04:04.000+01:00 -18.82711 -18.78990 -18.77350 -14.03510 -10.05077 -10.03459 -10.00530 -9.98126 -9.96340 -9.95667 -9.94411 -9.94027 -9.93667 -9.93566 -9.93402 -9.93247 -9.93168 -9.93167 -9.92934 -9.92931 -9.92918 -1.03456 -0.97659 -0.96370 -0.88943 -0.82990 -0.79205 -0.77280 -0.74829 -0.71794 -0.70185 -0.67673 -0.64661 -0.61908 -0.59429 -0.58056 -0.55929 -0.54199 -0.53296 -0.52634 -0.49167 -0.47228 -0.46110 -0.45056 -0.44254 -0.43412 -0.42050 -0.41712 -0.41214 -0.40396 -0.40201 -0.39978 -0.39046 -0.38235 -0.36364 -0.35114 -0.34815 -0.34553 -0.34044 -0.34032 -0.33564 -0.32089 -0.29930 -0.28813 -0.27256 -0.26102 -0.25329 -0.25147 -0.22748 -0.22112 -0.21618 -0.14658 -0.12723 -0.08116 -0.05400 -0.03036 -0.01493 -0.00609 0.01061 0.05455 0.08026 0.08314 0.09288 0.09545 0.10435 0.11026 0.11127 0.11322 0.11582 0.11732 0.12653 0.13455 0.15165 0.15796 0.17306 0.17814 0.18192 0.18869 0.19589 0.20924 0.21749 0.22937 0.23998 0.24384 0.24681 0.25766 0.26147 0.26457 0.27144 0.27569 0.28200 0.28566 0.29048 0.29553 0.30352 0.31063 0.31915 0.32288 0.32932 0.33434 0.34015 0.34203 0.34549 0.35144 0.35414 0.35812 0.36251 0.36395 0.37063 0.37375 0.37813 0.38346 0.39254 0.39687 0.40298 0.40757 0.41519 0.42390 0.42877 0.44045 0.44129 0.45396 0.46726 0.48316 0.48513 0.50051 0.50228 0.51152 0.53034 0.54221 0.54548 0.56999 0.57466 0.57830 0.58777 0.60221 0.60732 0.62101 0.62554 0.64741 0.65981 0.66393 0.66983 0.69844 0.71057 0.73719 0.74734 0.76462 0.77097 0.78215 0.81036 0.82162 0.82738 0.83368 0.84001 0.87461 0.88954 0.89748 0.92485 0.92729 0.93974 0.94872 0.96096 0.97483 0.97581 1.00065 1.01417 1.07863 1.10901 1.11243 1.13352 1.14440 1.15228 1.16807 1.17524 1.19982 1.22447 1.22750 1.25136 1.31635 1.34559 1.41006 1.43275 1.47338 1.63539 1.68415 1.75096 22.22309 22.34146 22.42344 22.43075 22.47340 22.49764 22.55615 22.57795 22.59009 22.60888 22.64635 22.66153 22.69213 22.70305 22.70956 22.76896 22.78993 31.53641 41.48987 41.51211 41.55548 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 26 27 28 29 30 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H -0.172779 -0.216707 -0.149873 0.047558 0.312524 -0.038000 0.257019 0.254511 -0.240361 0.126371 -0.439344 -0.384105 -0.428233 -0.377712 -0.198698 -0.219116 -0.231024 0.111779 -0.188617 -0.288172 0.145708 0.252915 0.247800 0.283526 0.264303 0.237894 0.233692 0.238695 0.281217 0.277231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.172779 -0.216707 -0.149873 0.047558 0.312524 -0.038000 0.257019 0.254511 -0.240361 0.126371 -0.186429 -0.136305 -0.144707 -0.113409 0.039195 0.014576 0.007671 0.111779 0.092600 -0.010942 0.145708 0.00000 2.74086377e+00 5.69623329e-01 1.70910172e+00 3.55211726e+02 1.30727093e+01 2.41555171e+02 8.67706190e+00 1.21556269e+00 9.20404613e+01 -0.0008 -0.0007 0.0003 3.6171 4.9870 8.7569 37.4682 43.7752 62.0439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4559 43.7639 62.0394 103.8646 113.7466 139.9637 148.8223 196.9446 227.4075 259.3934 271.4313 280.8735 291.5629 352.5807 415.6346 438.2678 444.5328 457.7213 509.9021 525.4162 548.5819 586.1608 594.7616 614.5225 641.2911 647.0522 670.2388 674.8920 700.5212 705.5053 745.0503 757.2041 773.4709 794.6258 814.7233 820.0133 834.0054 843.9758 887.6461 901.2930 913.0946 928.9547 940.7720 969.2331 985.1581 998.8714 1016.1381 1032.2395 1047.8821 1058.7070 1074.7747 1108.1545 1142.1734 1169.4688 1185.8110 1188.9989 1199.4484 1250.2895 1267.4909 1293.4898 1306.2968 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