Gaussian 09 GINC-KIMIK2031 CBGUSER 000176410 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:10,17,8,9,15,16,6,7,13,14,5,4,11,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:30OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1;s1s2s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s7;s3;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6830.inp" -scrdir="/scratch/" chk=000176410.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000176410 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 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 11 12 12 5 12 22 5 6 7 18 19 8 20 9 21 10 23 10 24 25 13 14 15 26 16 27 17 28 17 29 30 1.3982 1.393 1.2275 1.4408 1.3817 1.0156 1.4916 1.3949 1.3949 1.0967 1.096 1.3949 1.0865 1.3949 1.0867 1.3949 1.0861 1.3948 1.0861 1.0861 1.3766 1.3766 1.395 1.0854 1.3949 1.0855 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 12 5 5 6 3 3 3 4 4 18 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 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 12 12 22 22 6 7 7 4 18 19 18 19 19 8 20 20 9 21 21 10 23 23 10 24 24 9 25 25 13 14 14 2 3 3 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 113.56 123.6841 118.2965 118.0126 120.0008 119.9971 120.0021 112.337 109.2451 107.3947 110.4147 110.6463 106.5941 120.0003 120.8319 119.1676 119.9938 120.7238 119.2824 119.9976 120.0075 119.9949 120.0057 120.0021 119.9921 120.0005 119.9969 120.0026 118.6647 118.6629 122.6724 125.0391 109.4846 125.4762 118.6712 121.3212 120.0076 118.6613 121.3185 120.0202 119.9874 120.0057 120.0069 120.0016 119.9943 120.0041 120.0061 119.9972 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 12 12 12 22 22 22 5 5 22 22 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 20 20 4 4 21 21 6 6 23 23 7 7 24 24 1 1 14 14 1 1 13 13 11 11 26 26 11 11 27 27 13 13 28 28 14 14 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 12 12 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 13 14 2 3 4 18 19 4 18 19 1 2 1 2 3 18 19 3 18 19 8 20 8 20 9 21 9 21 10 23 10 23 10 24 10 24 9 25 9 25 8 25 8 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 90.0016 -89.953 -0.1289 -179.9975 89.9971 -32.8827 -148.1196 -89.0334 148.0868 32.8499 -179.9991 0.133 -0.9661 179.166 -90.0202 32.1988 149.9662 89.9972 -147.7838 -30.0164 -179.9765 -0.1483 0.0061 179.8343 179.9815 -0.1263 -0.0011 179.8912 -0.0061 179.9645 -179.8371 0.1334 -0.0039 179.9703 -179.8977 0.0765 0.0011 -179.9946 -179.9695 0.0349 0.0039 179.9996 -179.9703 0.0253 -179.9486 0.0772 0.004 -179.9702 179.961 -0.0687 0.0084 179.9786 -0.0059 -179.9956 179.9687 -0.021 -0.0189 179.9953 -179.9896 0.0246 -0.0046 -179.992 179.985 -0.0023 0.0172 -179.9954 -179.997 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 8256 NPrTT= 42591 LenC2= 7233 LenP2D= 23726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.94D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00251 0.00598 0.00767 0.01662 0.01875 0.01955 0.02125 0.02146 0.02152 0.02157 0.02157 0.02157 0.02159 0.02160 0.02167 0.02172 0.02200 0.02205 0.02240 0.02261 0.02315 0.02427 0.02607 0.05309 0.06473 0.06650 0.10180 0.14077 0.14821 0.15317 0.15851 0.15983 0.16000 0.16001 0.16003 0.16012 0.16034 0.16041 0.16125 0.21208 0.21625 0.21985 0.22018 0.22145 0.22248 0.22695 0.23343 0.23647 0.25001 0.25509 0.26518 0.32851 0.34034 0.34184 0.34960 0.35212 0.35248 0.35257 0.35267 0.35270 0.35273 0.35276 0.35308 0.35455 0.35519 0.40371 0.41749 0.42330 0.42613 0.42685 0.43619 0.45112 0.45951 0.46379 0.46512 0.46549 0.46739 0.47643 0.48847 0.49238 0.50924 0.76641 0.87079 RFO step: Lambda=-4.79107385D-08. 1 2 3 0.00220665 0.00000380 0.00000000 0.00000152 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.69425 2.68728 2.37180 2.77754 2.59783 1.92915 2.88366 2.68048 2.67638 2.09040 2.09409 2.66812 2.07192 2.67203 2.07373 2.67446 2.07082 2.67086 2.07066 2.07053 2.67330 2.67173 2.67347 2.06068 2.66477 2.06779 2.66972 2.07074 2.67449 2.07015 2.06953 2.16935 2.13254 2.09210 2.05841 2.10885 2.09726 2.07679 1.97072 1.84958 1.92225 1.93586 1.91449 1.86738 2.10261 2.08430 2.09627 2.10563 2.08762 2.08993 2.09826 2.09149 2.09343 2.09522 2.09243 2.09552 2.08784 2.09752 2.09783 2.19120 1.97468 2.11722 2.20822 1.86921 2.20573 2.06384 2.10309 2.11623 2.08534 2.07740 2.12044 2.11732 2.07211 2.09376 2.09867 2.08518 2.09934 2.08398 2.09994 2.09926 0.08328 -3.07201 0.03569 -3.11359 2.26614 0.14362 -1.87028 -0.89405 -3.01657 1.25271 3.13125 -0.01802 0.00791 -3.14136 -0.80831 1.26473 -2.95939 2.35940 -1.85074 0.20832 -3.11235 0.02867 0.00343 -3.13873 3.10860 -0.03325 -0.00735 3.13398 0.00155 3.13947 -3.13947 -0.00155 0.00630 -3.14094 -3.13503 0.00091 -0.00267 3.14112 -3.14058 0.00321 -0.00123 3.13817 -3.13716 0.00223 3.12610 -0.02283 -0.00076 3.13350 -3.12790 0.01252 0.00065 3.14107 0.00030 3.14138 -3.13389 0.00719 -0.00007 3.14114 -3.14046 0.00075 0.00025 3.14140 -3.14082 0.00032 -0.00037 -3.14151 -3.14158 0.00046 0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00013 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00023 0.00001 -0.00002 0.00001 0.00009 -0.00009 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00021 -0.00017 -0.00003 0.00006 -0.00001 -0.00005 -0.00002 -0.00004 0.00007 0.00003 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00535 -0.00456 0.00041 0.00038 0.00100 0.00095 0.00101 0.00042 0.00037 0.00043 0.00000 -0.00003 0.00056 0.00053 0.00171 0.00178 0.00168 0.00177 0.00184 0.00175 0.00006 0.00006 -0.00001 -0.00001 -0.00009 -0.00011 -0.00003 -0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00002 0.00006 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00072 0.00102 -0.00013 0.00017 -0.00069 -0.00066 0.00007 0.00009 0.00011 0.00009 -0.00019 -0.00021 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 0.00007 -0.00003 -0.00008 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00006 0.00004 -0.00003 -0.00001 0.00005 0.00006 0.00005 -0.00006 -0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00003 0.00004 -0.00006 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00033 0.00020 -0.00010 -0.00006 0.00023 0.00023 0.00023 -0.00008 -0.00008 -0.00008 -0.00024 -0.00021 0.00006 0.00010 0.00043 0.00050 0.00038 0.00041 0.00049 0.00036 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00007 0.00012 0.00005 0.00006 -0.00007 -0.00006 -0.00001 -0.00001 -0.00006 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00006 0.00002 0.00000 -0.00001 -0.00002 -0.00012 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00025 0.00001 0.00003 -0.00006 0.00013 -0.00012 -0.00002 0.00008 0.00010 0.00006 -0.00004 -0.00007 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00022 -0.00016 -0.00005 0.00009 -0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00004 -0.00006 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00502 -0.00436 0.00031 0.00032 0.00123 0.00117 0.00124 0.00034 0.00029 0.00035 -0.00025 -0.00024 0.00062 0.00063 0.00213 0.00228 0.00206 0.00219 0.00233 0.00211 0.00006 0.00005 0.00000 0.00000 -0.00008 -0.00013 -0.00004 -0.00008 0.00001 0.00003 0.00002 0.00003 0.00005 0.00000 0.00009 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00065 0.00100 -0.00007 0.00028 -0.00063 -0.00060 0.00000 0.00003 0.00010 0.00008 -0.00025 -0.00027 0.00004 0.00002 0.00000 -0.00002 -0.00007 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 0.00002 -0.00001 2.69425 2.68726 2.37177 2.77743 2.59787 1.92915 2.88368 2.68046 2.67639 2.09042 2.09413 2.66814 2.07192 2.67201 2.07373 2.67444 2.07082 2.67088 2.07066 2.07053 2.67332 2.67175 2.67349 2.06068 2.66474 2.06779 2.66970 2.07074 2.67450 2.07015 2.06953 2.16959 2.13255 2.09213 2.05835 2.10898 2.09714 2.07678 1.97080 1.84968 1.92231 1.93581 1.91442 1.86726 2.10261 2.08430 2.09627 2.10564 2.08765 2.08990 2.09827 2.09146 2.09345 2.09523 2.09241 2.09553 2.08782 2.09753 2.09784 2.19142 1.97453 2.11716 2.20830 1.86916 2.20570 2.06385 2.10308 2.11623 2.08538 2.07741 2.12040 2.11736 2.07205 2.09378 2.09869 2.08515 2.09935 2.08394 2.09998 2.09927 0.07825 -3.07637 0.03600 -3.11327 2.26737 0.14479 -1.86905 -0.89371 -3.01629 1.25306 3.13100 -0.01826 0.00853 -3.14073 -0.80618 1.26701 -2.95733 2.36158 -1.84841 0.21043 -3.11230 0.02873 0.00343 -3.13873 3.10852 -0.03338 -0.00739 3.13390 0.00157 3.13950 -3.13946 -0.00153 0.00635 -3.14094 -3.13494 0.00096 -0.00267 3.14113 -3.14059 0.00320 -0.00126 3.13813 -3.13715 0.00224 3.12674 -0.02184 -0.00083 3.13378 -3.12854 0.01192 0.00065 3.14110 0.00040 3.14147 -3.13415 0.00691 -0.00004 3.14116 -3.14046 0.00073 0.00019 3.14136 -3.14087 0.00030 -0.00038 -3.14154 -3.14156 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000016 0.007585 0.002206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.286714e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 11 12 12 5 12 22 5 6 7 18 19 8 20 9 21 10 23 10 24 25 13 14 15 26 16 27 17 28 17 29 30 1.4257 1.422 1.2551 1.4698 1.3747 1.0209 1.526 1.4184 1.4163 1.1062 1.1081 1.4119 1.0964 1.414 1.0974 1.4153 1.0958 1.4134 1.0957 1.0957 1.4147 1.4138 1.4147 1.0905 1.4101 1.0942 1.4128 1.0958 1.4153 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 12 5 5 6 3 3 3 4 4 18 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 13 1 1 2 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 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 12 12 22 22 6 7 7 4 18 19 18 19 19 8 20 20 9 21 21 10 23 23 10 24 24 9 25 25 13 14 14 2 3 3 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 124.2944 122.1853 119.8685 117.938 120.8281 120.1639 118.9915 112.914 105.9733 110.1369 110.9166 109.6921 106.9932 120.4705 119.4218 120.1077 120.6437 119.612 119.7444 120.2213 119.8333 119.945 120.0473 119.8872 120.0647 119.6244 120.1788 120.1967 125.5466 113.1411 121.3076 126.5216 107.0979 126.3789 118.2495 120.4982 121.251 119.4814 119.0263 121.4923 121.3133 118.7233 119.9634 120.2449 119.4719 120.2832 119.4033 120.3177 120.279 -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 = 0.0001|-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 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 12 12 11 11 12 12 12 22 22 22 5 5 22 22 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 20 20 4 4 21 21 6 6 23 23 7 7 24 24 1 1 14 14 1 1 13 13 11 11 26 26 11 11 27 27 13 13 28 28 14 14 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 12 12 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 13 14 2 3 4 18 19 4 18 19 1 2 1 2 3 18 19 3 18 19 8 20 8 20 9 21 9 21 10 23 10 23 10 24 10 24 9 25 9 25 8 25 8 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 4.7713 -176.0132 2.0448 -178.3958 129.8401 8.2288 -107.1592 -51.2255 -172.8368 71.7751 179.4072 -1.0325 0.4532 -179.9865 -46.3128 72.464 -169.5603 135.1835 -106.0398 11.9359 -178.3248 1.6429 0.1963 -179.8361 178.1099 -1.905 -0.4212 179.5639 0.089 179.8784 -179.8784 -0.089 0.3609 -179.9626 -179.6241 0.0523 -0.1529 179.9728 -179.942 0.1837 -0.0704 179.8039 -179.7462 0.128 179.1121 -1.3082 -0.0435 179.5361 -179.2157 0.7172 0.0372 179.9701 0.0174 179.988 -179.5589 0.4117 -0.0041 179.974 -179.9352 0.0429 0.0145 179.9887 -179.9557 0.0185 -0.0213 -179.9955 -179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:10,17,8,9,15,16,6,7,13,14,5,4,11,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:30OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1;s1s2s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s7;s3;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326142 0.000000 2.265783 2.320525 0.000000 4.423563 3.556539 2.436072 0.000000 3.648237 2.900120 1.440826 1.491605 0.000000 4.850863 3.473998 3.275035 1.394896 2.500261 0.000000 5.237539 4.813115 3.274789 1.394897 2.500215 2.416057 0.000000 5.946330 4.691054 4.506399 2.416039 3.782076 1.394901 2.789846 0.000000 6.265673 5.753462 4.506156 2.415968 3.782004 2.789713 1.394911 2.415964 0.000000 6.574381 5.702880 5.009708 2.789753 4.281358 2.416007 2.416039 1.394897 1.394810 0.000000 1.398212 2.671042 3.535533 5.511089 4.810728 5.667359 6.431217 6.697428 7.354973 7.472866 0.000000 1.393028 1.227545 1.381739 3.304639 2.488671 3.652536 4.346772 4.871950 5.411873 5.631113 2.335077 0.000000 2.386764 3.280470 4.335568 6.451826 5.532228 6.624537 7.459792 7.756720 8.481106 8.613297 1.376613 3.151138 0.000000 2.386757 3.281406 4.335305 5.912216 5.531806 5.839054 6.772070 6.644006 7.477125 7.419515 1.376630 3.150714 2.415831 0.000000 3.658734 4.267920 5.646504 7.624889 6.793414 7.627876 8.676410 8.681745 9.615944 9.618399 2.384067 4.378360 1.394991 2.789818 0.000000 3.658580 4.268657 5.646233 7.174030 6.793048 6.956621 8.092680 7.703811 8.743194 8.565816 2.383892 4.377997 2.789577 1.394913 2.415948 0.000000 4.150824 4.684403 6.198581 7.940803 7.342892 7.774098 8.955344 8.657961 9.732402 9.596972 2.752613 4.877197 2.415898 2.415969 1.394825 1.394785 0.000000 3.959680 2.626072 2.078523 2.137450 1.096654 2.650940 3.351018 4.018324 4.510922 4.775699 4.920282 2.644310 5.449612 5.692778 6.628790 6.830127 7.239811 0.000000 4.275225 3.853519 2.054610 2.139861 1.096016 3.360017 2.645476 4.518860 4.016080 4.779056 5.534935 3.298994 6.160814 6.373433 7.484630 7.660563 8.147483 1.757962 0.000000 4.662426 2.856358 3.362679 2.163274 2.721333 1.086508 3.406194 2.145582 3.876136 3.394947 5.280963 3.381813 6.108773 5.467896 7.013123 6.462598 7.169753 2.474637 3.703661 0.000000 5.353221 5.285880 3.358701 2.162281 2.719440 3.405646 1.086680 3.876463 2.146968 3.395897 6.658231 4.617160 7.632763 7.130516 8.923813 8.498128 9.306482 3.690212 2.459807 4.312650 0.000000 2.360517 3.194784 1.015623 2.976155 2.120098 4.005658 3.423838 5.108722 4.666465 5.381816 3.753747 2.063705 4.579125 4.571115 5.933464 5.927172 6.502725 2.942623 2.320402 4.259945 3.225326 0.000000 6.531381 5.076097 5.315090 3.400306 4.652884 2.154215 3.875928 1.086082 3.400139 2.154077 7.101500 5.461995 8.132715 6.905785 8.923297 7.821401 8.782849 4.719233 5.463947 2.467607 4.962539 5.992319 0.000000 7.041924 6.745322 5.314486 3.400225 4.652790 3.875799 2.154170 3.400138 1.086085 2.153973 8.176651 6.301190 9.330263 8.282786 10.488968 9.569092 10.595804 5.453900 4.714190 4.962214 2.469511 5.311818 4.296988 0.000000 7.526015 6.668539 6.063582 3.875854 5.367459 3.400230 3.400281 2.154114 2.154097 1.086101 8.364774 6.634171 9.543337 8.190333 10.493105 9.279586 10.373944 5.841017 5.844495 4.289564 4.290830 6.403220 2.480853 2.480817 0.000000 2.628675 3.473662 4.232271 6.481011 5.363337 6.807146 7.484910 8.043171 8.624264 8.872019 2.150960 3.246783 1.085408 3.399321 2.153739 3.874985 3.399568 5.225872 5.839182 6.308319 7.551948 4.434172 8.501891 9.460544 9.859689 0.000000 2.628644 3.475130 4.231701 5.489906 5.362447 5.378503 6.214436 6.016558 6.774079 6.684225 2.151013 3.245965 3.399372 1.085484 3.875302 2.153866 3.399750 5.667982 6.231643 5.157649 6.621655 4.419386 6.282712 7.529657 7.385698 4.295568 0.000000 4.537528 5.032312 6.417746 8.448328 7.510880 8.471869 9.536367 9.578125 10.531299 10.550274 3.371657 5.194013 2.154273 3.875895 1.086077 3.400186 2.154137 7.255361 8.137796 7.803970 9.749437 6.707177 9.811621 11.417101 11.448332 2.480952 4.961379 0.000000 4.537394 5.033411 6.417370 7.714055 7.510309 7.372861 8.575079 7.952261 9.077937 8.789967 3.371525 5.193504 3.875736 2.154149 3.400249 1.086158 2.154138 7.580239 8.423991 6.906937 9.047723 6.697352 7.965474 9.875857 9.401354 4.961143 2.480972 4.297205 0.000000 5.236889 5.652976 7.267705 8.951060 8.380333 8.705108 9.984538 9.539790 10.719942 10.515553 3.838677 5.932143 3.400138 3.400154 2.154023 2.153981 1.086064 8.228808 9.200804 8.053173 10.366340 7.588083 9.583591 11.591296 11.253554 4.296613 4.296730 2.480963 2.480909 0.000000 1.2520996 0.1998369 0.1870282 -9.93686 -9.90831 -9.90560 -9.90547 -9.90395 -9.90367 -9.90307 -9.90271 -9.90255 -9.90148 -9.90057 -9.89719 -1.03108 -0.94727 -0.86218 -0.79018 -0.78475 -0.71200 -0.68692 -0.68361 -0.68004 -0.63716 -0.57800 -0.56078 -0.55406 -0.53585 -0.52807 -0.51030 -0.47088 -0.45522 -0.44129 -0.43099 -0.41610 -0.41407 -0.40788 -0.39335 -0.38845 -0.38208 -0.37721 -0.36802 -0.36125 -0.34115 -0.32784 -0.32555 -0.31548 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2.507250 5.008862 0.000000 4.539566 6.394610 6.751487 9.027508 8.194498 8.805346 10.273403 9.868620 11.203004 11.022014 3.430365 5.875111 3.938421 2.169928 3.438142 1.095477 2.183289 8.384354 8.689769 7.950485 10.631445 6.512638 9.922282 12.180146 11.882596 5.028830 2.520795 4.347454 0.000000 5.333000 6.355171 7.526741 9.839860 8.814768 9.666158 11.166447 10.843835 12.204274 12.060777 3.913960 6.325992 3.454630 3.442811 2.181110 2.182972 1.095149 8.691174 9.328753 8.728125 11.480308 7.621580 10.910822 13.218084 12.981012 4.359904 4.360287 2.512871 2.519887 0.000000 1.5622613 0.1597473 0.1541105 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= 187 187 187 187 187 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 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 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= 8256 NPrTT= 42591 LenC2= 6992 LenP2D= 22858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.84D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.195844235461 -745.144958170673 0.050886064788 -745.401070902610 -0.256112731937 -745.359086598953 0.041984303658 -745.485048046529 -0.125961447576 -745.517948081594 -0.032900035066 -745.518165490580 -0.000217408985 -745.518396593864 -0.000231103284 -745.518400089673 -0.000003495809 -745.518610015427 -0.000209925755 -745.518610080179 -0.000000064752 -745.518610428228 -0.000000348049 -745.518610542619 -0.000000114391 -745.518610562069 -0.000000019450 -745.518610564861 -0.000000002792 -745.518610564920 -0.000000000059 -745.518610564933 -0.000000000013 -745.518610565 17 7.428953232143e+02 -3.908855197534e+03 1.335100694768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04293674e-01 3.32164632e-01 5.86945011e-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 8 8 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 1 -0.007685254 0.010850974 0.016657630 0.003919771 -0.017074139 -0.034973566 0.023604121 0.002884266 0.011413544 0.000155455 0.005870150 -0.003801029 -0.001672727 0.009730895 -0.010854585 0.003377097 -0.007131971 -0.009432941 -0.004606620 0.003228052 0.007057994 0.000889315 -0.009224703 -0.005669440 -0.007611815 0.001096875 0.009658460 -0.008623938 -0.009937883 0.002299848 -0.004263642 0.004142539 0.005252193 -0.031118460 0.020096498 0.017076629 0.013351335 0.015336684 -0.008819070 -0.001954379 -0.020689520 0.007922192 0.008864503 0.005670170 -0.004622251 0.001861620 -0.011016095 0.003031239 0.011482839 -0.006455627 -0.003597979 0.003398368 -0.000971841 -0.004510947 -0.003291050 0.005642636 0.001464709 0.005734638 0.001995026 -0.003534832 0.000317172 0.006984220 0.002938449 0.002607277 -0.000380155 0.004612169 0.000217174 -0.005379658 -0.003870481 -0.004880388 0.000442943 0.004770606 -0.004615878 -0.004927139 0.001054850 -0.003462322 0.005721067 -0.000559356 -0.006160868 -0.000737953 0.002430478 0.004404558 0.003442659 -0.002999559 0.000355891 -0.006091870 0.001448226 0.005406205 -0.003117102 -0.001843179 0.034973566 0.009038605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.535103320952 -745.535190845478 -0.000087524526 -745.535191025487 -0.000000180010 -745.535191093538 -0.000000068050 -745.535191317580 -0.000000224042 -745.535191324971 -0.000000007391 -745.535191325230 -0.000000000259 -745.535191325279 -0.000000000049 -745.535191325282 -0.000000000004 -745.535191325 9 7.418027268513e+02 -3.828035631215e+03 1.295170288643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -18.814526 -18.753666 -14.038387 -10.055667 -9.972350 -9.948313 -9.924714 -9.914158 -9.913745 -9.913456 -9.912905 -9.911572 -9.910055 -9.908273 -9.907970 -9.904627 -9.903142 -1.016857 -0.942838 -0.864137 -0.784647 -0.776046 -0.712240 -0.682912 -0.680925 -0.677420 -0.637789 -0.582900 -0.554785 -0.552082 -0.542082 -0.533797 -0.501936 -0.470226 -0.449700 -0.441579 -0.427349 -0.415778 -0.409902 -0.405019 -0.395967 -0.384552 -0.380700 -0.376931 -0.375247 -0.366471 -0.339739 -0.335598 -0.325835 -0.316182 -0.311536 -0.306292 -0.303207 -0.288719 -0.240961 -0.235488 -0.232805 -0.227850 -0.221783 -0.205692 -0.047617 -0.045871 -0.038838 -0.038718 -0.004146 0.051921 0.071044 0.085237 0.091985 0.101279 0.102788 0.108586 0.125716 0.130245 0.132499 0.140072 0.141207 0.146259 0.149514 0.153659 0.160805 0.168949 0.176361 0.189129 0.205104 0.217245 0.226464 0.230148 0.242438 0.256899 0.262540 0.264650 0.271627 0.274895 0.287024 0.288305 0.291751 0.305255 0.314370 0.329026 0.334043 0.334413 0.345379 0.348324 0.348851 0.355796 0.358436 0.362374 0.371983 0.373470 0.382603 0.387647 0.395185 0.397226 0.401764 0.405227 0.414799 0.418412 0.426347 0.430813 0.435139 0.443078 0.455645 0.470675 0.476227 0.478334 0.491241 0.502695 0.514294 0.570278 0.575829 0.591485 0.600267 0.605425 0.617748 0.621521 0.622029 0.644377 0.655187 0.661389 0.690286 0.707552 0.725830 0.746621 0.758947 0.800256 0.810138 0.830147 0.857089 0.874673 0.892536 0.902182 0.908748 0.921228 0.933428 0.945672 0.953634 0.986170 1.003692 1.014273 1.033000 1.048280 1.073241 1.096330 1.117441 1.134180 1.160076 1.186914 1.207763 1.246678 1.266021 1.300541 1.328122 1.385809 1.428968 1.468649 1.474892 1.683498 1.712382 22.271706 22.305584 22.371912 22.521177 22.525405 22.548485 22.554273 22.607119 22.628132 22.648420 22.669945 22.675026 22.767626 22.767826 31.475778 41.518931 41.528382 29.115429 29.117414 22.045457 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24 25 26 27 28 29 30 O O 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 H -0.337622 -0.270624 -0.375187 0.473371 -0.508878 -0.372323 -0.437715 -0.220978 -0.216448 -0.240094 0.385325 0.274546 -0.325051 -0.405352 -0.209392 -0.196337 -0.251688 0.265145 0.230406 0.247593 0.232569 0.329059 0.228874 0.228397 0.231047 0.304018 0.252207 0.227505 0.228946 0.228681 0.00000 -6.36239878e-01 -4.07305743e-01 7.40484477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6172 -1.0353 1.8821 2.6887 -81.8119 -96.2291 -99.4486 -3.3113 -3.4293 2.1941 10.6846 -3.7326 -6.9521 -3.3113 -3.4293 2.1941 4.0656 -5.0497 13.7788 -14.4626 -23.8615 3.1301 9.2969 -2.5899 9.4409 -31.0458 -7321.5067 -681.6749 -404.2794 74.7696 -100.2864 118.0904 33.7882 95.8725 12.1000 -1418.6046 -1475.3835 -169.6519 -2.0092 67.0150 35.2072 0 -745.5351913 4.343E-9 1.038E-5 7.9437734,-2.7750686,-5.1687048,-2.4618519,-2.5495802,1.6312764 C01 [X(C14H13N1O2)] -0.6362399 -0.4073057 0.7404845 @ 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0.000006729 -0.000003073 -0.000002788 -0.000001607 -0.000004046 -0.000002229 0.000007004 0.000000521 -0.000007442 0.000004258 214.1552999999999 AuxInfo=1/0/N:10,17,8,9,15,16,6,7,13,14,5,4,11,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:30OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1;s1s2s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s7;s3;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000176410 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:10,17,8,9,15,16,6,7,13,14,5,4,11,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:30OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1;s1s2s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s7;s3;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20460.inp" -scrdir="/scratch/" chk=000176410-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 000176410 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 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000146 0.000046 0.082563 0.031616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.687164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.5274393390 196 460 196 60 60 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 0 214.1552999999999 AuxInfo=1/0/N:10,17,8,9,15,16,6,7,13,14,5,4,11,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:30OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1;s1s2s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s7;s3;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392042 0.000000 2.249792 2.347736 0.000000 4.631012 4.127590 2.497090 0.000000 3.662030 2.911494 1.469812 1.525969 0.000000 4.705040 4.396455 3.003310 1.418449 2.561063 0.000000 5.889915 5.387056 3.685055 1.416277 2.550749 2.442377 0.000000 5.993489 5.781329 4.364993 2.456951 3.858919 1.411906 2.820948 0.000000 6.966758 6.568921 4.863276 2.458983 3.854939 2.824589 1.413979 2.445008 0.000000 7.014032 6.738202 5.140699 2.843556 4.369174 2.451127 2.449130 1.415263 1.413358 0.000000 1.425736 2.977381 3.622502 5.976997 4.965028 5.948195 7.272129 7.210901 8.340851 8.317357 0.000000 1.422047 1.255100 1.374713 3.639131 2.490528 3.901283 4.917316 5.290330 6.082044 6.240243 2.517871 0.000000 2.525687 2.905992 4.379018 6.637756 5.508088 6.638018 7.956480 7.941028 9.075635 9.072174 1.414652 3.051040 0.000000 2.369799 4.358356 4.588628 6.898686 6.025828 6.769487 8.152214 7.920572 9.135301 9.035597 1.413816 3.722981 2.465503 0.000000 3.778385 4.276350 5.769142 8.033117 6.922531 7.963635 9.361781 9.226210 10.460527 10.403293 2.428428 4.458568 1.414740 2.819188 0.000000 3.682773 5.364025 5.930261 8.248185 7.338140 8.072901 9.526664 9.208664 10.511031 10.371048 2.439198 4.941767 2.842962 1.410134 2.441755 0.000000 4.238380 5.337834 6.433282 8.754660 7.731519 8.608478 10.075432 9.805537 11.119758 11.001362 2.818816 5.245262 2.464724 2.449896 1.412755 1.415280 0.000000 3.891647 2.418290 2.068542 2.181172 1.106191 2.967098 3.193201 4.264494 4.426551 4.861044 5.010250 2.513544 5.272310 6.230134 6.669173 7.443436 7.638717 0.000000 4.221996 3.535912 2.123626 2.167068 1.108146 3.459636 2.627830 4.620745 4.038280 4.855096 5.512450 3.134504 6.049372 6.542033 7.448238 7.850408 8.252127 1.779933 0.000000 4.023080 3.791085 2.763096 2.177629 2.762191 1.096413 3.435233 2.179144 3.921002 3.444798 5.138482 3.325958 5.786711 5.959566 7.060680 7.202757 7.692064 2.984330 3.817898 0.000000 6.207253 5.625830 3.970358 2.178528 2.749902 3.437765 1.097372 3.918306 2.177893 3.441509 7.586527 5.198564 8.230796 8.498354 9.642342 9.868992 10.389511 3.379422 2.366428 4.342640 0.000000 2.316695 3.225499 1.020860 2.796025 2.167258 3.195647 3.835888 4.408105 4.896926 5.135492 3.737574 2.060828 4.757101 4.417876 6.075169 5.817904 6.530942 2.998878 2.618826 3.027265 4.144819 0.000000 6.375954 6.275892 5.044411 3.447524 4.735164 2.175714 3.916773 1.095830 3.438715 2.179936 7.476315 5.807203 8.197541 8.095044 9.400506 9.312139 9.914000 5.055549 5.589074 2.507050 5.014132 5.053035 0.000000 7.939277 7.527107 5.795793 3.448889 4.727662 3.920326 2.178090 3.439749 1.095748 2.179439 9.331907 7.049749 10.073675 10.114221 11.468073 11.502229 12.128945 5.296633 4.717096 5.016737 2.504425 5.794932 4.346641 0.000000 8.012466 7.787563 6.206504 3.939230 5.464815 3.444060 3.443112 2.182319 2.180794 1.095675 9.293931 7.290721 10.067219 9.953317 11.374187 11.273557 11.934693 5.934453 5.929851 4.350153 4.347323 6.151125 2.513065 2.513396 0.000000 2.805722 2.214213 4.154973 6.248408 5.053012 6.334669 7.545809 7.671493 8.701478 8.759770 2.180861 2.784847 1.090466 3.452054 2.188905 3.933389 3.456261 4.629115 5.586823 5.532024 7.781309 4.747774 7.989474 9.683896 9.775803 0.000000 2.530016 4.828823 4.509157 6.702354 5.978527 6.552374 7.878752 7.612424 8.785164 8.669477 2.167367 3.948913 3.445396 1.094226 3.913143 2.190409 3.450788 6.367274 6.464550 5.825732 8.245042 4.100799 7.784141 9.731924 9.545557 4.340169 0.000000 4.680245 4.717440 6.501762 8.679083 7.526923 8.629827 10.003780 9.901132 11.122346 11.079579 3.418811 5.144389 2.166168 3.914964 1.095787 3.436689 2.177842 7.134174 8.038683 7.723456 10.258465 6.921663 10.072653 12.126585 12.055666 2.507249 5.008862 0.000000 4.539566 6.394610 6.751487 9.027508 8.194499 8.805346 10.273404 9.868620 11.203003 11.022015 3.430365 5.875112 3.938421 2.169928 3.438142 1.095477 2.183289 8.384355 8.689769 7.950485 10.631445 6.512638 9.922282 12.180147 11.882596 5.028831 2.520795 4.347455 0.000000 5.333000 6.355170 7.526741 9.839860 8.814768 9.666158 11.166447 10.843835 12.204273 12.060777 3.913960 6.325992 3.454629 3.442811 2.181110 2.182971 1.095149 8.691174 9.328753 8.728125 11.480307 7.621580 10.910822 13.218084 12.981012 4.359904 4.360287 2.512871 2.519887 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:10,17,8,9,15,16,6,7,13,14,5,4,11,12,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:30OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1;s1s2s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s7;s3;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5622615 0.1597473 0.1541105 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= 8256 NPrTT= 42591 LenC2= 6992 LenP2D= 22858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.84D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.229710211679 -745.130879973978 0.098830237701 -745.413459784742 -0.282579810765 -745.403292632557 0.010167152186 -745.483278277718 -0.079985645162 -745.533986326791 -0.050708049072 -745.534895094572 -0.000908767782 -745.535099045437 -0.000203950865 -745.535150996575 -0.000051951139 -745.535153632970 -0.000002636395 -745.535175121629 -0.000021488659 -745.535175249129 -0.000000127500 -745.535175369722 -0.000000120593 -745.535175477004 -0.000000107282 -745.535175501160 -0.000000024157 -745.535175502194 -0.000000001033 -745.535175502249 -0.000000000055 -745.535175502243 0.000000000006 -745.535175502 18 7.418029129841e+02 -3.828035854818e+03 1.295170326993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202092. 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= 19306 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= 8.77D-15 1.08D-09 XBig12= 4.06D+02 9.72D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 9.57D+01 2.73D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 4.30D-01 6.49D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 1.17D-04 8.33D-04. 68 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 3.72D-08 2.47D-05. 8 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 4.07D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.03D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.904 2.405 134.142 18.211 -2.939 107.487 390.119 0.974 269.255 50.177 -18.247 210.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.900S 2017-09-15T17:22:28.000+02:00 -18.81453 -18.75366 -14.03839 -10.05567 -9.97235 -9.94832 -9.92471 -9.91416 -9.91374 -9.91345 -9.91290 -9.91157 -9.91005 -9.90827 -9.90796 -9.90462 -9.90314 -1.01686 -0.94284 -0.86414 -0.78464 -0.77604 -0.71224 -0.68291 -0.68093 -0.67742 -0.63779 -0.58290 -0.55479 -0.55208 -0.54208 -0.53380 -0.50193 -0.47022 -0.44969 -0.44158 -0.42735 -0.41578 -0.40990 -0.40502 -0.39597 -0.38455 -0.38070 -0.37694 -0.37525 -0.36647 -0.33974 -0.33560 -0.32583 -0.31618 -0.31154 -0.30629 -0.30321 -0.28872 -0.24096 -0.23549 -0.23281 -0.22786 -0.22178 -0.20569 -0.04762 -0.04587 -0.03883 -0.03872 -0.00415 0.05192 0.07104 0.08524 0.09200 0.10128 0.10279 0.10859 0.12571 0.13025 0.13250 0.14008 0.14121 0.14626 0.14950 0.15366 0.16079 0.16895 0.17635 0.18912 0.20506 0.21724 0.22646 0.23015 0.24243 0.25691 0.26255 0.26462 0.27163 0.27489 0.28703 0.28832 0.29176 0.30533 0.31432 0.32900 0.33403 0.33441 0.34536 0.34832 0.34885 0.35579 0.35845 0.36237 0.37198 0.37346 0.38262 0.38771 0.39520 0.39729 0.40184 0.40523 0.41482 0.41840 0.42638 0.43084 0.43516 0.44305 0.45564 0.47068 0.47620 0.47832 0.49125 0.50268 0.51429 0.57027 0.57582 0.59146 0.60027 0.60544 0.61778 0.62153 0.62203 0.64439 0.65515 0.66128 0.69030 0.70754 0.72582 0.74662 0.75893 0.80023 0.81014 0.83014 0.85708 0.87466 0.89254 0.90218 0.90875 0.92123 0.93343 0.94568 0.95364 0.98616 1.00373 1.01427 1.03300 1.04821 1.07325 1.09634 1.11746 1.13418 1.16007 1.18691 1.20775 1.24667 1.26603 1.30054 1.32812 1.38579 1.42897 1.46865 1.47487 1.68350 1.71240 22.27171 22.30559 22.37191 22.52118 22.52541 22.54849 22.55428 22.60712 22.62813 22.64842 22.66995 22.67503 22.76763 22.76783 31.47577 41.51893 41.52839 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 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 H -0.337608 -0.270604 -0.375089 0.473410 -0.508981 -0.372314 -0.437821 -0.221015 -0.216392 -0.240110 0.385286 0.274499 -0.324976 -0.405407 -0.209308 -0.196328 -0.251731 0.265163 0.230433 0.247606 0.232604 0.329058 0.228889 0.228382 0.231062 0.303989 0.252182 0.227483 0.228927 0.228709 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 O O N C C C C C C C C C C C C C C -0.337608 -0.270604 -0.046031 0.473410 -0.013384 -0.124707 -0.205217 0.007874 0.011990 -0.009048 0.385286 0.274499 -0.020987 -0.153225 0.018176 0.032599 -0.023022 0.00000 -6.42714736e-01 5.50839293e-01 -6.34462313e-01 2.45904295e+02 2.40526801e+00 1.34142036e+02 1.82106172e+01 -2.93869444e+00 1.07486912e+02 -6.4687 -3.2850 0.0006 0.0006 0.0007 5.8689 17.4542 21.7291 27.2902 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 17.1979 21.6414 27.0527 42.0489 64.9591 119.0963 185.1687 220.8900 236.5799 242.0267 291.4571 328.6905 404.1346 410.2518 412.4871 478.2698 498.3146 567.0262 597.1937 605.2432 613.8258 620.1478 684.1970 688.1996 694.3898 705.8169 747.6210 762.4011 776.1526 817.8852 841.5993 856.6783 903.1132 918.6926 921.3091 974.2285 980.1568 986.2804 990.2545 992.5979 997.7227 1014.8733 1025.4833 1027.2931 1077.0185 1082.0521 1095.2248 1161.4712 1169.4310 1173.1294 1184.1635 1189.8021 1204.3265 1215.2173 1240.3972 1311.9535 1315.8738 1356.3580 1383.5118 1388.6938 1441.8096 1443.0229 1469.0498 1475.6693 1485.4863 1488.0478 1592.5519 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