Gaussian 09 GINC-KIMIK2027 CBGUSER 000298757 EM64L-G09RevD.01 18-Apr-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 276.1601999999998 0 1 AuxInfo=1/0/N:21,13,14,10,12,18,19,16,17,15,11,8,9,20,6,7,3,4,5,2,1/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:33OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s7s8;s8;s1;s9;s10;s12s13;s2;s11;s11;s15s16;s15s17;s1s3s6;s2;s10;s6;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21786.inp" -scrdir="/scratch/" chk=000298757.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 000298757 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R34 1 1 2 2 3 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 21 11 20 15 21 20 7 7 8 20 23 9 9 10 12 13 22 16 17 14 24 14 25 26 18 19 18 27 19 28 29 30 31 32 33 1.4131 1.3867 1.3762 1.4484 1.2067 1.2185 1.2316 1.4099 1.4116 1.0537 1.4603 1.4224 1.4178 1.4191 1.3839 1.0991 1.4074 1.3926 1.3812 1.0985 1.4101 1.0934 1.0893 1.4159 1.4 1.3862 1.0901 1.4 1.0924 1.0893 1.086 1.0984 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 8 8 20 4 4 5 6 6 9 7 7 8 8 8 13 1 1 16 9 9 14 10 10 14 12 12 13 2 2 18 11 11 18 11 11 19 15 15 16 15 15 17 1 1 3 2 2 2 31 31 32 1 2 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 21 21 20 21 20 23 23 5 9 9 9 10 10 8 12 12 13 22 22 16 17 17 14 24 24 14 25 25 13 26 26 18 19 19 18 27 27 19 28 28 16 29 29 17 30 30 3 6 6 31 32 33 32 33 33 119.8613 117.8634 124.9006 118.1047 116.9926 123.23 118.2843 118.4857 120.1622 121.2064 118.6314 124.0011 116.5653 119.4335 120.685 119.6319 119.683 112.4861 124.0547 123.3413 120.9375 118.2684 120.7941 120.7653 119.79 119.4448 119.5473 120.5729 119.8797 112.2677 125.6939 122.0384 118.262 120.0046 121.7313 118.3396 121.1048 120.5493 119.0241 119.3285 121.6472 118.9914 121.6023 119.4063 125.8428 105.105 129.0453 101.6362 110.376 110.3825 110.9487 110.9468 112.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 21 21 15 15 15 20 20 23 23 8 8 23 23 4 4 5 5 6 6 10 10 6 6 9 9 7 7 8 8 8 8 22 22 1 1 17 17 1 1 16 16 9 9 24 24 10 10 25 25 2 2 19 19 2 2 18 18 11 11 27 27 11 11 28 28 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 11 11 20 20 15 15 21 21 21 8 8 8 8 20 20 20 20 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 16 17 3 6 18 19 31 32 33 9 10 9 10 1 3 1 3 8 12 8 12 7 12 7 12 13 22 13 22 14 24 14 24 14 25 14 25 18 27 18 27 19 28 19 28 13 26 13 26 12 26 12 26 16 29 16 29 17 30 17 30 15 29 15 29 15 30 15 30 147.6194 -36.2197 6.3951 -174.487 -179.8325 0.0939 179.9117 -62.3207 62.1435 179.6378 -0.4697 0.174 -179.9335 -178.6459 0.4333 0.8232 179.9025 -179.8408 0.2 0.1833 -179.7759 0.0116 179.9697 -179.8837 0.0744 -179.9527 -0.0536 -0.0585 179.8405 179.9314 -0.0614 -0.0298 179.9775 -0.0032 179.9819 -179.9022 0.0829 175.5397 -3.9367 -0.6529 179.8706 -175.476 5.4301 0.2772 -178.8168 -0.0324 179.9961 179.9602 -0.0113 0.0495 -179.9789 -179.9357 0.0359 179.7862 -0.0394 -0.1433 -179.9689 179.8448 -0.222 -0.2355 179.6976 0.5654 -179.6132 -179.9677 -0.1463 0.1689 -179.7657 179.2681 -0.6666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9045 LenP2D= 29010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.58D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00996 0.01055 0.01547 0.01549 0.01552 0.01708 0.01753 0.01759 0.01963 0.01991 0.02004 0.02008 0.02013 0.02020 0.02073 0.02085 0.02090 0.02114 0.02126 0.02131 0.02149 0.02164 0.02192 0.02216 0.03504 0.06720 0.09669 0.09937 0.10599 0.14210 0.15845 0.15994 0.16000 0.16000 0.16000 0.16001 0.16010 0.16026 0.16032 0.16065 0.16480 0.20088 0.22003 0.22078 0.22561 0.23000 0.23254 0.23835 0.24321 0.24945 0.24981 0.25013 0.25066 0.25577 0.26798 0.28603 0.29894 0.33847 0.33865 0.33894 0.34383 0.34393 0.34419 0.34495 0.34822 0.34903 0.34926 0.35348 0.37899 0.38543 0.39009 0.39753 0.40639 0.41150 0.42025 0.42299 0.43658 0.43679 0.44348 0.45077 0.45319 0.45750 0.46758 0.47108 0.48110 0.48844 0.50653 0.68835 0.83208 0.95813 0.96725 1.03989 RFO step: Lambda=-1.16086293D-06. 1 2 3 0.00203105 0.00000280 0.00000000 0.00000172 0.00000154 0.00000154 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 R34 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 2.70320 2.64955 2.64981 2.76875 2.36989 2.43331 2.48154 2.64493 2.63326 1.96129 2.77619 2.72356 2.69718 2.68179 2.65183 2.06212 2.67405 2.66529 2.64620 2.06503 2.68310 2.06972 2.06696 2.68251 2.67522 2.65092 2.06688 2.67405 2.06045 2.06657 2.06673 2.07811 2.09282 2.09294 2.17614 2.05186 2.22450 1.99941 2.05928 2.12381 2.07854 2.08084 2.10162 2.13447 2.04709 2.14166 2.02712 2.11441 2.10923 2.06283 2.11112 1.97183 2.19732 2.11404 2.09972 2.05785 2.12561 2.11582 2.07535 2.09201 2.08009 2.09753 2.10556 2.01066 2.17938 2.09314 2.08969 2.07966 2.11384 2.07510 2.10490 2.10319 2.09316 2.07414 2.11588 2.10124 2.11378 2.06816 2.20777 1.84568 2.22973 1.83448 1.94296 1.94276 1.91428 1.91455 1.91334 3.13142 -0.00984 0.00947 -3.13228 -3.13990 0.00217 -3.13990 -1.06864 1.07179 -3.13677 0.00373 0.00254 -3.14014 3.13901 -0.00275 -0.00023 3.14119 -3.14157 -0.00038 -0.00037 3.14082 -0.00209 3.13993 3.14054 -0.00063 -3.14042 0.00031 0.00012 3.14085 -3.14068 0.00101 0.00052 -3.14098 0.00052 -3.14141 -3.14019 0.00107 -3.14017 0.00113 0.00110 -3.14079 3.14025 -0.00167 -0.00098 3.14029 0.00013 3.14158 -3.14157 -0.00012 -0.00064 3.14109 3.14129 -0.00016 3.14092 -0.00045 -0.00112 3.14069 -3.14085 0.00042 0.00124 -3.14068 -0.00004 3.14133 -3.14133 0.00004 -0.00019 -3.14147 -3.14146 0.00045 -0.00003 0.00024 -0.00002 -0.00007 -0.00016 0.00021 -0.00050 -0.00010 -0.00018 0.00007 -0.00010 -0.00006 -0.00008 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00007 0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00027 -0.00017 -0.00024 0.00013 0.00011 0.00009 -0.00002 -0.00007 0.00008 -0.00012 0.00005 -0.00011 0.00011 0.00000 -0.00002 0.00001 0.00001 0.00008 -0.00007 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00008 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00007 -0.00004 0.00000 0.00005 0.00000 0.00005 -0.00003 -0.00001 -0.00004 0.00011 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00014 -0.00002 0.00006 -0.00004 0.00006 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00005 -0.00002 -0.00005 0.00007 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00008 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-0.00020 -0.00019 0.00034 -0.00036 0.00002 -0.00042 0.00028 0.00014 -0.00006 0.00011 -0.00005 0.00007 0.00002 -0.00009 -0.00016 0.00006 0.00009 0.00002 -0.00013 0.00011 0.00003 -0.00008 0.00005 0.00011 -0.00014 0.00002 0.00003 0.00023 -0.00026 0.00012 0.00024 -0.00036 0.00001 0.00012 -0.00013 -0.00009 0.00006 0.00003 0.00003 0.00000 -0.00004 0.00000 -0.00019 0.00009 0.00009 0.00004 -0.00002 0.00072 0.00044 -0.00159 -0.00136 -0.00128 -0.00169 -0.00148 -0.00148 -0.00157 0.00030 0.00033 -0.00015 -0.00011 -0.00141 -0.00116 -0.00094 -0.00070 0.00031 0.00054 0.00021 0.00044 0.00034 0.00010 0.00031 0.00007 -0.00004 0.00020 0.00000 0.00024 -0.00027 -0.00025 -0.00005 -0.00003 -0.00009 -0.00005 -0.00034 -0.00030 -0.00022 -0.00027 0.00004 -0.00001 0.00034 0.00113 0.00004 0.00084 -0.00005 0.00006 -0.00007 0.00004 0.00012 0.00001 0.00007 -0.00004 -0.00035 -0.00034 0.00003 0.00004 0.00047 0.00056 0.00005 0.00013 -0.00007 -0.00008 -0.00003 -0.00004 -0.00009 -0.00017 -0.00088 -0.00096 0.00009 0.00064 0.00002 -0.00011 -0.00014 0.00020 -0.00075 -0.00013 -0.00037 0.00006 0.00028 -0.00021 -0.00013 -0.00016 0.00005 0.00009 -0.00012 0.00006 0.00015 -0.00001 -0.00010 0.00001 -0.00001 -0.00015 0.00003 0.00012 -0.00002 -0.00001 -0.00010 -0.00002 0.00008 0.00000 0.00001 -0.00005 -0.00038 -0.00052 -0.00079 0.00064 0.00014 0.00046 -0.00023 -0.00022 0.00036 -0.00037 0.00001 -0.00042 0.00024 0.00019 -0.00006 0.00009 -0.00002 0.00007 0.00001 -0.00008 -0.00018 0.00007 0.00010 0.00002 -0.00012 0.00010 0.00002 -0.00007 0.00005 0.00014 -0.00019 0.00005 0.00002 0.00019 -0.00022 0.00010 0.00019 -0.00029 0.00000 0.00010 -0.00010 -0.00009 0.00003 0.00006 0.00011 -0.00002 -0.00009 -0.00004 -0.00017 0.00007 0.00011 0.00006 -0.00002 0.00304 0.00320 -0.00180 -0.00147 -0.00114 -0.00142 -0.00134 -0.00132 -0.00142 0.00020 0.00015 -0.00052 -0.00057 -0.00146 -0.00112 -0.00072 -0.00038 -0.00009 -0.00004 -0.00010 -0.00005 -0.00008 -0.00013 -0.00003 -0.00008 0.00015 0.00030 0.00010 0.00025 0.00000 -0.00007 0.00004 -0.00002 -0.00009 -0.00009 -0.00024 -0.00024 0.00025 0.00013 0.00009 -0.00002 -0.00018 0.00023 -0.00001 0.00041 -0.00003 0.00003 0.00004 0.00009 0.00005 0.00000 0.00005 -0.00001 -0.00028 -0.00024 -0.00001 0.00002 0.00039 0.00051 0.00010 0.00022 -0.00008 -0.00012 0.00004 0.00000 -0.00009 -0.00021 -0.00050 -0.00062 2.70329 2.65019 2.64984 2.76863 2.36975 2.43351 2.48079 2.64481 2.63289 1.96135 2.77647 2.72335 2.69705 2.68163 2.65187 2.06221 2.67393 2.66535 2.64635 2.06502 2.68299 2.06973 2.06694 2.68236 2.67525 2.65104 2.06687 2.67404 2.06035 2.06655 2.06681 2.07811 2.09284 2.09289 2.17576 2.05135 2.22371 2.00005 2.05942 2.12427 2.07831 2.08061 2.10198 2.13410 2.04710 2.14124 2.02735 2.11460 2.10917 2.06292 2.11110 1.97190 2.19733 2.11396 2.09954 2.05793 2.12571 2.11584 2.07523 2.09211 2.08012 2.09747 2.10560 2.01080 2.17920 2.09319 2.08971 2.07985 2.11363 2.07519 2.10509 2.10290 2.09316 2.07424 2.11578 2.10115 2.11381 2.06822 2.20788 1.84566 2.22964 1.83444 1.94279 1.94283 1.91438 1.91461 1.91332 3.13446 -0.00663 0.00767 -3.13375 -3.14104 0.00075 -3.14124 -1.06996 1.07037 -3.13658 0.00388 0.00202 -3.14071 3.13755 -0.00387 -0.00095 3.14081 3.14152 -0.00043 -0.00046 3.14078 -0.00217 3.13980 3.14051 -0.00071 -3.14026 0.00061 0.00022 3.14110 -3.14069 0.00095 0.00056 -3.14099 0.00043 -3.14150 -3.14043 0.00083 -3.13992 0.00126 0.00119 -3.14081 3.14006 -0.00144 -0.00099 3.14069 0.00010 -3.14158 -3.14153 -0.00003 -0.00059 3.14109 3.14133 -0.00017 3.14064 -0.00070 -0.00113 3.14071 -3.14046 0.00093 0.00134 -3.14046 -0.00012 3.14121 -3.14129 0.00004 -0.00028 3.14151 3.14122 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000070 0.006987 0.002030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041820e-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 R34 1 1 2 2 3 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 21 11 20 15 21 20 7 7 8 20 23 9 9 10 12 13 22 16 17 14 24 14 25 26 18 19 18 27 19 28 29 30 31 32 33 1.4305 1.4021 1.4022 1.4652 1.2541 1.2877 1.3132 1.3996 1.3935 1.0379 1.4691 1.4412 1.4273 1.4191 1.4033 1.0912 1.415 1.4104 1.4003 1.0928 1.4198 1.0953 1.0938 1.4195 1.4157 1.4028 1.0937 1.415 1.0903 1.0936 1.0937 1.0997 1.1075 1.1075 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 15 8 8 20 4 4 5 6 6 9 7 7 8 8 8 13 1 1 16 9 9 14 10 10 14 12 12 13 2 2 18 11 11 18 11 11 19 15 15 16 15 15 17 1 1 3 2 2 2 31 31 32 1 2 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 21 21 20 21 20 23 23 5 9 9 9 10 10 8 12 12 13 22 22 16 17 17 14 24 24 14 25 25 13 26 26 18 19 19 18 27 27 19 28 28 16 29 29 17 30 30 3 6 6 31 32 33 32 33 33 124.6836 117.5631 127.4543 114.5575 117.9881 121.6854 119.0915 119.2231 120.4141 122.296 117.2898 122.7082 116.1452 121.1467 120.8501 118.1917 120.9582 112.9774 125.897 121.1255 120.3052 117.9064 121.7884 121.2276 118.9088 119.8636 119.1806 120.1799 120.6395 115.2024 124.8693 119.9283 119.7302 119.1555 121.1143 118.8943 120.6018 120.5039 119.9293 118.8396 121.2311 120.3924 121.1106 118.497 126.4959 105.7497 127.7544 105.1078 111.3232 111.3121 109.6799 109.6957 109.6263 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 20 20 11 11 21 21 15 15 15 20 20 23 23 8 8 23 23 4 4 5 5 6 6 10 10 6 6 9 9 7 7 8 8 8 8 22 22 1 1 17 17 1 1 16 16 9 9 24 24 10 10 25 25 2 2 19 19 2 2 18 18 11 11 27 27 11 11 28 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 11 11 20 20 15 15 21 21 21 8 8 8 8 20 20 20 20 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 16 17 3 6 18 19 31 32 33 9 10 9 10 1 3 1 3 8 12 8 12 7 12 7 12 13 22 13 22 14 24 14 24 14 25 14 25 18 27 18 27 19 28 19 28 13 26 13 26 12 26 12 26 16 29 16 29 17 30 17 30 15 29 15 29 15 30 15 179.4169 -0.5637 0.5427 -179.4666 -179.9031 0.1242 -179.9033 -61.2285 61.4089 -179.7239 0.2139 0.1456 -179.9166 179.8522 -0.1573 -0.0134 179.9771 180.0011 -0.022 -0.0209 179.956 -0.1197 179.9046 179.9396 -0.0362 -179.9327 0.0179 0.0069 179.9575 -179.9478 0.0581 0.0295 -179.9646 0.0296 -179.9897 -179.9197 0.0611 -179.9185 0.0645 0.0631 -179.9539 179.923 -0.0958 -0.0562 179.9251 0.0073 -180.0009 -179.9988 -0.007 -0.0369 179.9713 179.9826 -0.0092 179.9617 -0.0259 -0.0642 179.9482 -179.9575 0.024 0.071 -179.9475 -0.0021 179.9852 -179.9848 0.0025 -0.0111 180.0069 180.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,13,14,10,12,18,19,16,17,15,11,8,9,20,6,7,3,4,5,2,1/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:33OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s7s8;s8;s1;s9;s10;s12s13;s2;s11;s11;s15s16;s15s17;s1s3s6;s2;s10;s6;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509961 0.000000 2.310500 6.386669 0.000000 6.034919 11.482527 6.432062 0.000000 4.054321 9.402809 4.972604 2.155528 0.000000 2.221630 7.666532 2.365309 4.161941 2.613871 0.000000 4.838468 10.310606 5.242551 1.218535 1.231551 2.947459 0.000000 3.588747 8.923499 2.986482 3.619323 2.844792 1.409904 2.545393 0.000000 4.650704 10.118408 4.397140 2.303009 2.316221 2.454859 1.460348 1.422402 0.000000 4.288931 9.193123 2.841980 4.744514 4.254864 2.463609 3.813737 1.417792 2.442546 0.000000 1.413111 4.109501 2.810395 7.441383 5.432299 3.567395 6.247492 4.869048 6.019327 5.348097 0.000000 5.966362 11.368094 5.347478 2.679603 3.567336 3.745058 2.449523 2.453779 1.419122 2.799157 7.295564 0.000000 5.663683 10.532903 4.155317 4.913856 5.014391 3.726793 4.263976 2.434688 2.806183 1.383857 6.729696 2.411872 0.000000 6.389883 11.558067 5.259515 4.060796 4.745215 4.238589 3.734375 2.828704 2.436593 2.428974 7.601740 1.381197 1.410130 0.000000 4.145890 1.376232 5.068731 10.145287 8.085778 6.294964 8.964312 7.553587 8.748373 7.853533 2.739579 9.998156 9.204967 10.204272 0.000000 2.344945 3.604244 4.100788 7.983197 5.879638 4.484541 6.847973 5.850387 6.853679 6.488478 1.407357 8.193895 7.864369 8.635508 2.414709 0.000000 2.477939 3.713374 2.814838 8.386079 6.487819 4.320908 7.174056 5.445669 6.731861 5.609105 1.392596 7.891096 6.941585 7.986868 2.412428 2.464624 0.000000 3.627125 2.318514 5.079563 9.368152 7.258565 5.804970 8.232685 7.147111 8.206276 7.669621 2.397860 9.527396 9.044171 9.899949 1.415883 1.386208 2.829755 0.000000 3.725446 2.470296 4.121861 9.726327 7.771590 5.691325 8.518278 6.831598 8.117050 6.952460 2.397944 9.280407 8.265157 9.351071 1.400008 2.831241 1.399962 2.463303 0.000000 1.386655 6.430559 1.206663 5.572140 3.906960 1.411616 4.356018 2.501589 3.781327 2.952684 2.423008 4.954589 4.336176 5.181407 5.060818 3.571737 2.975296 4.766842 4.349105 0.000000 6.439868 1.448412 6.932429 12.473487 10.444417 8.508875 11.278000 9.678628 10.951565 9.774196 5.035312 12.131158 11.064002 12.187400 2.419743 4.828567 4.271442 3.663148 2.873596 7.185214 0.000000 4.006332 8.452308 2.087993 5.734721 4.961031 2.703350 4.718159 2.181525 3.441098 1.099092 4.833145 3.898166 2.151616 3.422495 7.149102 6.060581 4.875793 7.124641 6.158442 2.621017 8.929447 0.000000 2.286505 7.756497 3.246865 3.748815 1.833968 1.053716 2.558470 2.120818 2.638133 3.400431 3.693080 4.049838 4.553344 4.821843 6.407322 4.346270 4.684918 5.721193 5.994435 2.110262 8.725042 3.748886 0.000000 6.817497 12.280807 6.392369 2.314711 3.842152 4.618942 2.614493 3.439276 2.167295 3.897526 8.185319 1.098487 3.416809 2.160528 10.911051 9.001667 8.859717 10.360903 10.250205 5.911167 13.095105 4.996577 4.738457 0.000000 6.361199 10.892896 4.557451 5.978115 6.093068 4.609163 5.357014 3.424468 3.899605 2.148067 7.290380 3.398402 1.093433 2.167947 9.606671 8.484288 7.324144 9.580356 8.579861 4.986344 11.303292 2.471377 5.512801 4.316566 0.000000 7.472759 12.590934 6.251631 4.707562 5.693072 5.327807 4.599862 3.917907 3.427172 3.410463 8.667886 2.150508 2.169191 1.089267 11.244296 9.713218 9.006753 10.968022 10.358986 6.245825 13.182686 4.312568 5.896127 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4.967482 4.285538 4.786411 8.611104 6.720738 8.574470 4.338868 0.000000 4.552813 2.563026 6.395060 9.863165 7.592242 6.734332 8.775210 8.128418 9.033312 8.881589 3.437972 10.428191 10.280225 10.995905 2.169922 2.180505 3.933185 1.093581 3.437092 5.872223 4.025174 8.461053 6.471846 11.130994 10.918891 12.088413 2.535010 5.023528 0.000000 4.682456 2.790638 4.714789 10.657937 8.618177 6.516922 9.378885 7.588312 8.932155 7.617424 3.417329 10.068988 8.915066 10.069387 2.190927 3.919301 2.162223 3.453220 1.093666 5.143760 2.591754 6.749442 6.929580 11.047235 9.138066 11.061509 5.012683 2.490398 4.348652 0.000000 7.526575 2.048385 8.234621 13.518508 11.308332 9.661712 12.295241 10.896855 12.127058 11.137495 6.096215 13.382846 12.482897 13.552646 3.327889 5.713950 5.374076 4.430583 3.964593 8.392373 1.099688 10.346084 9.813747 14.283578 12.780182 14.583610 6.609278 6.063756 4.489161 3.685741 0.000000 6.555962 2.133835 6.946239 12.572376 10.433614 8.567830 11.318921 9.722109 11.012705 9.840899 5.171341 12.206057 11.151364 12.276439 2.776485 5.126283 4.229093 4.096283 2.878261 7.245571 1.107475 8.998677 8.842561 13.149322 11.387006 13.280997 6.135096 4.757935 4.524131 2.383776 1.804464 0.000000 6.556429 2.133744 6.944575 12.563513 10.428252 8.563992 11.311388 9.716007 11.004768 9.834576 5.172455 12.196382 11.143147 12.266622 2.777620 5.126313 4.232038 4.095991 2.882192 7.243666 1.107535 8.993958 8.839027 13.138706 11.378867 13.270142 6.134512 4.761921 4.522819 2.390618 1.804689 1.810277 0.000000 0.8631266 0.1105006 0.0980237 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 8988 LenP2D= 28748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.47560203836 -1024.54199684355 -0.066394805191 -1022.14184115901 2.400155684541 -1024.67007290458 -2.528231745572 -1024.88663823588 -0.216565331299 -1024.94029499313 -0.053656757248 -1024.94975205641 -0.009457063285 -1024.95235053264 -0.002598476231 -1024.95340505517 -0.001054522526 -1024.95348294296 -0.000077887795 -1024.95352086376 -0.000037920801 -1024.95353533839 -0.000014474631 -1024.95353884369 -0.000003505300 -1024.95363128195 -0.000092438253 -1024.95363130647 -0.000000024527 -1024.95363171487 -0.000000408397 -1024.95363174307 -0.000000028199 -1024.95363180082 -0.000000057747 -1024.95363181155 -0.000000010734 -1024.95363181226 -0.000000000706 -1024.95363181229 -0.000000000034 -1024.95363181234 -0.000000000045 -1024.95363181 22 1.021480843092e+03 -5.476158573384e+03 1.889652658073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.24146206e-01 -1.45638616e+00 8.36245800e-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 26 27 28 29 30 31 32 33 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002285682 0.007340053 -0.002785339 0.010636385 0.002518696 -0.003552113 0.012351920 -0.061730920 0.021773145 -0.087455982 0.035340157 -0.018412789 0.082466287 0.049318264 -0.013153796 0.006895498 0.002052197 -0.000010275 0.004882008 -0.066448388 0.024897374 0.017141293 0.013894111 -0.003967173 -0.010548989 -0.018213744 0.005996582 0.015421312 -0.006316656 0.003259904 -0.004845200 0.008670202 -0.006670094 -0.007117752 0.017729554 -0.006974003 -0.008538359 -0.009115744 0.002906658 -0.005868712 -0.012116917 0.004116309 0.001141363 0.008740544 -0.010420069 -0.002256224 0.001005932 0.000265984 -0.005174065 -0.005104082 0.008208457 0.001812250 -0.000221165 -0.000557298 0.003899020 -0.002866879 0.002495334 -0.033731872 0.057661141 -0.021178540 0.008666306 0.007212600 -0.008805050 -0.004247272 0.004855275 -0.002123965 -0.003658015 -0.017045207 0.005668549 0.003682165 -0.000609935 0.000443132 0.001002770 -0.001056652 0.000440336 -0.003352214 -0.000727821 0.000029999 -0.002011822 0.001004601 -0.000555480 0.001454528 0.001513645 -0.000781310 0.002721960 0.000460522 -0.000877913 0.002562377 -0.002929280 0.003252104 0.003935866 -0.004926521 0.005534492 0.000393928 -0.000994345 0.009182473 0.000024923 -0.008893237 0.002354373 0.087455982 0.019263243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1024.96844124350 -1024.97723691741 -0.008795673912 -1024.97726787139 -0.000030953985 -1024.97726729487 0.000000576521 -1024.97727661843 -0.000009323554 -1024.97731317047 -0.000036552038 -1024.97730773580 0.000005434669 -1024.97731379840 -0.000006062608 -1024.97731369276 0.000000105642 -1024.97731388453 -0.000000191771 -1024.97731389186 -0.000000007330 -1024.97731389232 -0.000000000460 -1024.97731389242 -0.000000000097 -1024.97731389244 -0.000000000019 -1024.97731389 14 1.020332530319e+03 -5.432496400493e+03 1.868547668635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V -18.831571 -18.808595 -18.808066 -18.799240 -18.776655 -14.220306 -14.063451 -10.078001 -10.002239 -9.988035 -9.977732 -9.972476 -9.956664 -9.942920 -9.941853 -9.934899 -9.931650 -9.918988 -9.917676 -9.917096 -9.914645 -1.115578 -1.039062 -0.974942 -0.962920 -0.959631 -0.899101 -0.817391 -0.788024 -0.752564 -0.722079 -0.695945 -0.692758 -0.661438 -0.643504 -0.616511 -0.587869 -0.570579 -0.561272 -0.537654 -0.511344 -0.500528 -0.492209 -0.481351 -0.476644 -0.463603 -0.450466 -0.440227 -0.438991 -0.429003 -0.418681 -0.415006 -0.411005 -0.405871 -0.390408 -0.387068 -0.376997 -0.370739 -0.361471 -0.352238 -0.345022 -0.341433 -0.324150 -0.321436 -0.303842 -0.288953 -0.276451 -0.270391 -0.269470 -0.264360 -0.253587 -0.244542 -0.238458 -0.229951 -0.194174 -0.146368 -0.074813 -0.055719 -0.048707 -0.034795 -0.010570 0.035944 0.039164 0.052449 0.078957 0.083016 0.086232 0.095916 0.097830 0.107864 0.117477 0.125571 0.132765 0.140181 0.145481 0.151327 0.157526 0.163044 0.166711 0.167003 0.177504 0.180889 0.186311 0.204836 0.211606 0.223479 0.223984 0.228306 0.228876 0.237626 0.244887 0.255065 0.261661 0.270422 0.283875 0.285534 0.289443 0.292928 0.305953 0.309751 0.313332 0.319607 0.328995 0.332611 0.340734 0.347914 0.351422 0.358149 0.359621 0.361632 0.367872 0.368115 0.372578 0.385743 0.389375 0.395180 0.402388 0.411459 0.418847 0.422740 0.425521 0.427544 0.436342 0.445304 0.462639 0.472220 0.481196 0.482025 0.501275 0.525115 0.527269 0.542911 0.562770 0.570501 0.578989 0.579278 0.589123 0.601201 0.608959 0.621830 0.626857 0.650898 0.664784 0.669422 0.673228 0.695128 0.700461 0.718665 0.722110 0.771916 0.775578 0.775889 0.777664 0.804967 0.805047 0.852438 0.864741 0.886281 0.890616 0.899731 0.916403 0.923215 0.935312 0.949605 0.959384 0.985387 0.988606 1.006987 1.024814 1.033820 1.039162 1.043135 1.074225 1.107634 1.129100 1.135508 1.170102 1.175598 1.209199 1.235996 1.257916 1.274246 1.311426 1.371312 1.398457 1.405820 1.461925 1.505496 1.573523 1.693901 1.702869 1.737648 1.805544 22.234075 22.282479 22.371372 22.506285 22.516269 22.527420 22.550246 22.563848 22.610174 22.630704 22.640372 22.699922 22.739349 22.766308 31.336860 31.486461 41.445271 41.499934 41.517703 41.544550 41.558463 29.115027 29.116797 29.116712 29.116486 29.116972 22.047136 22.043278 15.959113 15.956628 15.954121 15.957310 15.957125 15.958332 15.954131 15.955464 15.955477 15.953919 15.954495 15.954891 15.954051 15.954765 2.479641 2.448086 2.539494 2.755612 2.788600 2.062032 1.678833 1.601135 1.826510 1.751960 1.729378 1.673319 1.903112 1.809131 1.738620 1.614524 1.740741 1.618323 1.614258 1.504611 2.055284 1.808287 1.681292 1.671884 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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 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 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85941 0.94301 0.88903 1.00684 1.19782 1.24598 0.21150 0.38033 0.44865 1.13233 0.85936 0.94553 0.90165 0.99864 1.17395 1.25639 0.20868 0.35870 0.42910 1.13251 0.85918 0.97333 0.85791 1.29081 1.04474 1.05116 0.42369 0.27527 0.35406 1.13276 0.85882 0.99146 0.93357 0.99154 1.20914 1.08682 0.24324 0.38510 0.36476 1.13272 0.85889 0.98288 0.94488 0.96691 1.19511 1.13598 0.22216 0.40360 0.41302 1.15909 0.83111 0.82342 0.74657 0.94869 1.07063 1.11691 0.08333 0.28084 0.39341 1.15966 0.83048 0.89219 0.65335 0.93742 0.99209 0.97776 0.03928 0.21309 0.27598 1.17439 0.81402 0.76795 0.30815 0.83952 0.89793 0.83226 -0.08882 -0.01705 0.11168 1.17431 0.81393 0.75692 0.39061 0.94489 0.79444 0.85206 -0.09611 0.02716 0.16054 1.17433 0.81408 0.75276 0.55686 0.96479 0.86221 0.80514 0.08378 0.09732 0.19330 1.17443 0.81406 0.77123 0.31265 0.71211 0.93877 0.88638 -0.06604 -0.03211 0.12667 1.17439 0.81404 0.75745 0.56311 0.92796 0.88959 0.79600 0.11145 0.11408 0.18369 1.17445 0.81407 0.76025 0.55165 0.91621 0.89311 0.78303 -0.03606 0.16214 0.20334 1.17438 0.81416 0.75362 0.53736 0.93841 0.87470 0.80271 0.10008 0.05950 0.17022 1.17447 0.81404 0.77657 0.31428 0.76048 0.91936 0.84997 -0.03162 -0.01657 0.11946 1.17436 0.81409 0.75135 0.55454 0.92395 0.88549 0.81419 0.07006 0.17214 0.22031 1.17434 0.81406 0.74970 0.55980 0.92042 0.89593 0.81147 0.00657 0.16538 0.20868 1.17435 0.81413 0.75103 0.53940 0.91922 0.88859 0.81855 0.05238 0.15613 0.20747 1.17431 0.81411 0.74512 0.54235 0.91404 0.88856 0.83382 0.03305 0.14964 0.24073 1.17448 0.81429 0.79849 0.15666 0.83539 0.82724 0.80902 0.12294 0.09526 0.12978 1.17435 0.81432 0.74838 0.68821 0.88999 0.83527 0.90979 0.18523 0.13027 0.16141 0.50403 0.18301 0.45877 0.15495 0.50624 0.20555 0.51405 0.24582 0.51363 0.24289 0.51113 0.22559 0.50628 0.19538 0.51083 0.23162 0.51488 0.24144 0.51282 0.23997 0.51156 0.26598 0.51151 0.26587 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 31 32 33 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.314847 -0.264347 -0.262677 -0.197218 -0.256155 -0.454013 0.028702 0.359971 0.181253 -0.304573 0.361868 -0.331760 -0.222180 -0.225149 0.319560 -0.380484 -0.306369 -0.321256 -0.335726 0.236426 -0.537229 0.312962 0.386279 0.288212 0.240131 0.243485 0.263277 0.298341 0.257549 0.243678 0.247205 0.222457 0.222626 0.00000 5.60107427e-01 -1.55694922e+00 9.58274645e-01 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AuxInfo=1/0/N:21,13,14,10,12,18,19,16,17,15,11,8,9,20,6,7,3,4,5,2,1/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:33OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s7s8;s8;s1;s9;s10;s12s13;s2;s11;s11;s15s16;s15s17;s1s3s6;s2;s10;s6;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000298757 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:21,13,14,10,12,18,19,16,17,15,11,8,9,20,6,7,3,4,5,2,1/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:33OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s7s8;s8;s1;s9;s10;s12s13;s2;s11;s11;s15s16;s15s17;s1s3s6;s2;s10;s6;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22604.inp" -scrdir="/scratch/" chk=000298757-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 000298757 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000687 0.000122 0.038500 0.014116 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.404271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.6389071973 234 552 234 75 75 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 33 33 33 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 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,13,14,10,12,18,19,16,17,15,11,8,9,20,6,7,3,4,5,2,1/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:33OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s7s8;s8;s1;s9;s10;s12s13;s2;s11;s11;s15s16;s15s17;s1s3s6;s2;s10;s6;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.631051 0.000000 2.372800 6.677535 0.000000 6.042117 11.548865 6.529444 0.000000 3.938337 9.316957 4.972521 2.271298 0.000000 2.228945 7.824246 2.377904 4.229061 2.611540 0.000000 4.789071 10.347394 5.263654 1.287653 1.313174 2.943795 0.000000 3.598033 9.120802 3.014847 3.704793 2.889765 1.399638 2.554150 0.000000 4.654432 10.278325 4.443218 2.378193 2.401326 2.465482 1.469097 1.441246 0.000000 4.356488 9.517979 2.910381 4.826978 4.310444 2.476054 3.823878 1.427288 2.449621 0.000000 1.430470 4.211792 2.966758 7.453014 5.301243 3.614941 6.210374 4.937623 6.066674 5.506327 0.000000 5.990752 11.582292 5.424451 2.724566 3.652327 3.765719 2.451446 2.491381 1.419144 2.830183 7.378309 0.000000 5.744849 10.900649 4.250184 4.986096 5.090797 3.752482 4.275614 2.461808 2.808713 1.403286 6.909578 2.432189 0.000000 6.453077 11.870175 5.355412 4.124725 4.840768 4.270733 3.752271 2.871309 2.445481 2.459888 7.746790 1.400309 1.419833 0.000000 4.236737 1.402221 5.333272 10.193589 7.980550 6.422924 8.977788 7.719354 8.878915 8.141552 2.812794 10.180151 9.530776 10.477547 0.000000 2.372540 3.681314 4.349217 7.925521 5.669877 4.562201 6.767284 5.952497 6.902393 6.712185 1.415045 8.282610 8.107689 8.817617 2.443352 0.000000 2.530098 3.771697 2.908677 8.500085 6.459266 4.395608 7.223842 5.548987 6.841127 5.780664 1.410409 8.040324 7.148177 8.180441 2.456299 2.460674 0.000000 3.681186 2.382528 5.357759 9.323151 7.062799 5.904410 8.169908 7.278984 8.282254 7.936268 2.437015 9.650327 9.339240 10.127385 1.419524 1.402806 2.839802 0.000000 3.788223 2.498018 4.280391 9.823679 7.716735 5.784091 8.559285 6.961821 8.240029 7.175804 2.433172 9.452893 8.530346 9.588332 1.415665 2.825746 1.415046 2.454458 0.000000 1.402082 6.634007 1.254092 5.616114 3.845644 1.393462 4.328921 2.504564 3.791936 3.011308 2.508917 4.992586 4.412950 5.249158 5.235942 3.709811 3.055320 4.928296 4.463529 0.000000 6.542457 1.465157 7.147368 12.567789 10.385513 8.638547 11.328232 9.847989 11.102515 10.053746 5.117993 12.337659 11.393085 12.476763 2.452392 4.894090 4.307395 3.725662 2.892796 7.345323 0.000000 4.087659 8.833187 2.158061 5.803743 4.985338 2.699715 4.712138 2.167837 3.436288 1.091227 5.026438 3.921406 2.176105 3.451950 7.491172 6.341065 5.062054 7.455944 6.413796 2.685817 9.251585 0.000000 2.302173 7.882381 3.264114 3.743319 1.762748 1.037869 2.487257 2.060003 2.577999 3.369148 3.723815 3.992249 4.521593 4.783793 6.503098 4.372937 4.767862 5.769561 6.080456 2.091962 8.841476 3.719938 0.000000 6.809208 12.436000 6.453433 2.321649 3.912223 4.622582 2.602011 3.463757 2.158644 3.922395 8.224602 1.092767 3.438276 2.183388 11.037065 9.026073 8.980405 10.415289 10.385222 5.925376 13.255063 5.013541 4.660560 0.000000 6.452302 11.317564 4.650209 6.053478 6.167194 4.630412 5.370748 3.445393 3.903946 2.157489 7.496216 3.425045 1.095251 2.182695 9.982957 8.773028 7.546250 9.931780 8.877998 5.067630 11.681697 2.494196 5.483268 4.349973 0.000000 7.543425 12.929827 6.359914 4.759494 5.792394 5.364519 4.618457 3.965080 3.438194 3.449633 8.826402 2.167300 2.189798 1.093786 11.541239 9.909636 9.218541 11.214827 10.620070 6.323158 13.501854 4.355660 5.859706 2.525879 2.522646 0.000000 2.532290 4.560904 4.817878 7.328964 5.058456 4.468350 6.256262 5.861522 6.613505 6.818116 2.169485 8.026649 8.176973 8.722153 3.443327 1.093748 3.441318 2.179416 3.919255 3.932666 5.865684 6.618251 4.035570 8.665665 8.947967 9.813928 0.000000 2.812836 4.671300 2.224785 8.414645 6.542072 4.194156 7.127024 5.147627 6.530218 5.128141 2.178031 7.610045 6.438285 7.579100 3.446114 3.448931 1.090344 3.930134 2.181178 2.801129 4.967482 4.285539 4.786411 8.611104 6.720738 8.574470 4.338867 0.000000 4.552813 2.563026 6.395060 9.863165 7.592242 6.734333 8.775210 8.128418 9.033312 8.881589 3.437972 10.428191 10.280225 10.995905 2.169922 2.180505 3.933185 1.093581 3.437093 5.872223 4.025173 8.461053 6.471847 11.130995 10.918891 12.088414 2.535010 5.023528 0.000000 4.682455 2.790638 4.714788 10.657937 8.618176 6.516922 9.378884 7.588312 8.932154 7.617424 3.417328 10.068988 8.915065 10.069386 2.190928 3.919301 2.162222 3.453220 1.093665 5.143759 2.591754 6.749442 6.929580 11.047235 9.138066 11.061509 5.012682 2.490398 4.348652 0.000000 7.526575 2.048385 8.234621 13.518507 11.308332 9.661712 12.295241 10.896855 12.127057 11.137495 6.096215 13.382846 12.482897 13.552646 3.327889 5.713950 5.374075 4.430583 3.964593 8.392373 1.099688 10.346084 9.813747 14.283578 12.780182 14.583611 6.609278 6.063756 4.489161 3.685741 0.000000 6.555962 2.133835 6.946239 12.572375 10.433614 8.567830 11.318921 9.722109 11.012705 9.840899 5.171341 12.206056 11.151364 12.276439 2.776485 5.126283 4.229093 4.096283 2.878261 7.245571 1.107476 8.998678 8.842561 13.149322 11.387007 13.280997 6.135096 4.757936 4.524131 2.383777 1.804464 0.000000 6.556429 2.133744 6.944575 12.563513 10.428252 8.563993 11.311389 9.716007 11.004768 9.834576 5.172455 12.196382 11.143147 12.266622 2.777621 5.126313 4.232037 4.095992 2.882192 7.243666 1.107535 8.993958 8.839028 13.138706 11.378867 13.270142 6.134512 4.761921 4.522820 2.390618 1.804689 1.810278 0.000000 C14H12N2O5 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 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,13,14,10,12,18,19,16,17,15,11,8,9,20,6,7,3,4,5,2,1/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:33OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s7s8;s8;s1;s9;s10;s12s13;s2;s11;s11;s15s16;s15s17;s1s3s6;s2;s10;s6;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8631266 0.1105006 0.0980237 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= 11325 NPrTT= 59130 LenC2= 8988 LenP2D= 28748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.47857217507 -1024.54947173676 -0.070899561691 -1022.46343905817 2.086032678587 -1024.65930258963 -2.195863531455 -1024.88870505510 -0.229402465475 -1024.35088141429 0.537823640814 -1024.91278878223 -0.561907367940 -1024.97253173408 -0.059742951850 -1024.97481545686 -0.002283722784 -1024.97713403915 -0.002318582281 -1024.97723013649 -0.000096097348 -1024.97724204115 -0.000011904657 -1024.97730498924 -0.000062948090 -1024.97729756111 0.000007428126 -1024.97730554435 -0.000007983240 -1024.97730619511 -0.000000650755 -1024.97730629180 -0.000000096691 -1024.97730632210 -0.000000030297 -1024.97730632914 -0.000000007042 -1024.97730632937 -0.000000000230 -1024.97730632941 -0.000000000045 -1024.97730632941 0.000000000007 -1024.97730633 22 1.020332527564e+03 -5.432496629551e+03 1.868547888460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500132. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.47D+03 2.59D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.12D+03 1.16D+01. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.28D+00 1.33D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.58D-03 4.22D-03. 87 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.98D-07 6.59D-05. 23 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.00D-11 9.20D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.82D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 508 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.049 0.281 208.748 0.239 0.048 75.061 715.282 24.078 498.731 1.136 0.305 110.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2237.900S 2018-04-18T19:52:39.000+02:00 -18.83157 -18.80860 -18.80808 -18.79924 -18.77664 -14.22031 -14.06345 -10.07799 -10.00224 -9.98804 -9.97773 -9.97247 -9.95666 -9.94292 -9.94185 -9.93490 -9.93165 -9.91898 -9.91767 -9.91709 -9.91464 -1.11558 -1.03906 -0.97494 -0.96291 -0.95964 -0.89910 -0.81739 -0.78802 -0.75256 -0.72208 -0.69594 -0.69275 -0.66144 -0.64350 -0.61651 -0.58787 -0.57058 -0.56127 -0.53765 -0.51134 -0.50053 -0.49221 -0.48135 -0.47665 -0.46361 -0.45046 -0.44023 -0.43899 -0.42900 -0.41868 -0.41500 -0.41100 -0.40587 -0.39041 -0.38707 -0.37700 -0.37074 -0.36147 -0.35224 -0.34502 -0.34143 -0.32415 -0.32143 -0.30384 -0.28895 -0.27646 -0.27040 -0.26947 -0.26436 -0.25359 -0.24454 -0.23845 -0.22995 -0.19417 -0.14637 -0.07481 -0.05572 -0.04870 -0.03479 -0.01057 0.03594 0.03916 0.05244 0.07896 0.08301 0.08624 0.09592 0.09784 0.10786 0.11747 0.12558 0.13278 0.14018 0.14548 0.15134 0.15753 0.16305 0.16671 0.16700 0.17751 0.18090 0.18632 0.20483 0.21159 0.22351 0.22400 0.22831 0.22889 0.23762 0.24489 0.25504 0.26166 0.27043 0.28389 0.28555 0.28945 0.29295 0.30594 0.30976 0.31331 0.31961 0.32901 0.33264 0.34071 0.34791 0.35143 0.35816 0.35964 0.36164 0.36785 0.36809 0.37258 0.38577 0.38935 0.39517 0.40244 0.41143 0.41887 0.42274 0.42550 0.42757 0.43635 0.44531 0.46267 0.47224 0.48124 0.48201 0.50129 0.52515 0.52726 0.54290 0.56277 0.57051 0.57900 0.57925 0.58913 0.60119 0.60895 0.62183 0.62687 0.65089 0.66476 0.66942 0.67324 0.69513 0.70047 0.71866 0.72210 0.77188 0.77556 0.77588 0.77762 0.80496 0.80504 0.85244 0.86474 0.88627 0.89065 0.89973 0.91641 0.92322 0.93533 0.94960 0.95940 0.98540 0.98863 1.00699 1.02486 1.03375 1.03916 1.04309 1.07424 1.10764 1.12914 1.13552 1.17009 1.17562 1.20920 1.23601 1.25793 1.27424 1.31143 1.37133 1.39844 1.40583 1.46191 1.50549 1.57352 1.69390 1.70289 1.73764 1.80555 22.23408 22.28248 22.37138 22.50628 22.51627 22.52742 22.55024 22.56385 22.61018 22.63070 22.64037 22.69993 22.73935 22.76631 31.33686 31.48646 41.44526 41.49994 41.51772 41.54454 41.55847 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 31 32 33 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.314843 -0.264402 -0.262783 -0.197191 -0.256143 -0.453880 0.028660 0.360016 0.181284 -0.304755 0.361829 -0.331745 -0.222253 -0.225101 0.319778 -0.380481 -0.306403 -0.321198 -0.335788 0.236590 -0.537249 0.312949 0.386267 0.288202 0.240158 0.243473 0.263269 0.298327 0.257527 0.243610 0.247197 0.222456 0.222622 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 O O N N C C C C C C C C C C C C C C -0.314843 -0.264402 -0.262783 -0.197191 -0.256143 -0.067613 0.028660 0.360016 0.181284 0.008194 0.361829 -0.043543 0.017905 0.018371 0.319778 -0.117213 -0.008075 -0.063671 -0.092178 0.236590 0.155026 0.00000 -5.53675812e-01 -1.83012532e+00 8.52121451e-03 3.92048758e+02 2.81021924e-01 2.08747878e+02 2.38692382e-01 4.77971420e-02 7.50610220e+01 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