Gaussian 09 GINC-KIMIK2069 CBGUSER 000232969 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:18,16,17,12,11,9,8,14,15,6,10,5,4,3,13,7,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s3;s4;s6s7;s8;s9s11;s2;s13;s13;s14;s15;s16s17;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16109.inp" -scrdir="/scratch/" chk=000232969.chk nprocshared=4 mem=3GB #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 000232969 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 2 7 13 4 5 8 6 9 7 19 10 20 10 11 21 12 22 23 12 24 25 14 15 16 26 17 27 18 28 18 29 30 1.2543 1.444 1.4443 1.4201 1.428 1.432 1.4325 1.4308 1.3811 1.0918 1.3696 1.0899 1.435 1.3722 1.0894 1.3726 1.089 1.0912 1.426 1.089 1.0891 1.4068 1.4086 1.396 1.0913 1.3956 1.0909 1.399 1.0894 1.3996 1.0893 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 3 3 6 3 3 7 4 4 10 1 1 5 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 13 5 8 8 6 9 9 7 19 19 10 20 20 5 10 10 11 21 21 12 22 22 7 23 23 12 24 24 11 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 117.7167 117.7992 119.4069 119.1984 121.3946 119.2698 119.1651 121.5651 119.9594 119.2436 120.797 120.824 118.5529 120.623 125.2146 113.9077 120.8127 120.3843 118.6305 120.9852 120.4054 118.682 120.9127 119.7255 121.614 118.6605 120.4008 120.8954 118.7039 120.4461 120.8734 118.6805 124.8596 114.6447 120.4567 119.4463 119.9969 120.5568 119.3598 119.9011 120.739 120.2561 119.7669 119.9769 120.3074 119.7604 119.9321 120.1728 119.9345 119.8928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 2 2 1 1 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 19 19 4 4 20 20 1 1 5 5 3 3 21 21 4 4 22 22 8 8 24 24 2 2 15 15 2 2 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 29 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 7 7 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 5 10 14 15 6 9 6 9 7 19 7 19 11 21 11 21 10 20 10 20 12 22 12 22 1 10 1 10 7 23 7 23 6 23 6 23 12 24 12 24 11 25 11 25 9 25 9 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 178.8968 -23.8622 159.064 -19.5527 162.7179 0.2217 -179.8503 -179.9103 0.0178 -0.3638 179.6585 179.7711 -0.2065 -0.0326 -179.9913 179.8328 -0.126 0.1623 -179.9776 -179.7639 0.0962 0.0018 179.9951 179.9281 -0.0786 -176.7553 0.1297 3.222 -179.893 -0.3994 179.6355 179.7435 -0.2217 177.4719 -2.5619 0.2554 -179.7784 0.0274 -179.9752 179.9852 -0.0174 -0.0074 179.9909 179.9995 -0.0022 -0.0074 179.9943 179.9951 -0.0032 -177.5927 2.4219 0.0132 -179.9722 178.0849 -2.0096 0.2462 -179.8484 -0.2061 179.8862 179.7793 -0.1285 -0.3143 179.7911 179.7811 -0.1135 0.1393 -179.8997 -179.9532 0.0078 0.1244 -179.8366 -179.9812 0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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= 8778 NPrTT= 45564 LenC2= 7462 LenP2D= 24570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.58D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.01052 0.01704 0.01714 0.01731 0.01812 0.01882 0.01888 0.01939 0.01953 0.02004 0.02043 0.02053 0.02068 0.02073 0.02091 0.02094 0.02097 0.02105 0.02110 0.02111 0.02128 0.02165 0.02172 0.02222 0.02272 0.08097 0.15021 0.15840 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16124 0.20977 0.22000 0.22012 0.22119 0.22541 0.22690 0.23496 0.24082 0.24498 0.24935 0.25074 0.25508 0.32860 0.34634 0.34661 0.34684 0.34721 0.34838 0.34888 0.34891 0.34903 0.34914 0.34922 0.34925 0.35163 0.36117 0.37397 0.38754 0.39070 0.39169 0.39493 0.40654 0.40898 0.41699 0.42238 0.44514 0.44781 0.45698 0.46423 0.47530 0.48084 0.48563 0.49939 0.52936 0.73652 RFO step: Lambda=-1.49927218D-07. 1 2 3 0.00195301 0.00000184 0.00000000 0.00000105 0.00000006 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.47343 2.70844 2.70897 2.74634 2.69457 2.71704 2.71300 2.70749 2.65899 2.06983 2.63033 2.07137 2.71496 2.63659 2.07196 2.64049 2.07218 2.06852 2.70826 2.06994 2.07031 2.69248 2.68373 2.65850 2.06779 2.66566 2.06936 2.68211 2.07098 2.67344 2.06984 2.07072 2.00278 1.99958 2.08446 2.07426 2.12447 2.07435 2.07725 2.13158 2.10224 2.10574 2.07521 2.10781 2.07561 2.09977 2.18599 2.00121 2.09598 2.10810 2.07247 2.10262 2.10755 2.07562 2.10002 2.10154 2.12680 2.05484 2.09874 2.09863 2.08582 2.10048 2.09711 2.08560 2.18133 2.00811 2.09375 2.08601 2.07193 2.12524 2.09691 2.06317 2.12311 2.10291 2.09170 2.08857 2.09264 2.09422 2.09633 2.09416 2.09341 2.09562 3.14110 -0.00274 3.13901 -0.00053 3.14068 -0.00008 3.14150 3.14155 -0.00006 -0.00002 -3.14141 3.14153 0.00014 0.00006 3.14149 -3.14149 -0.00006 0.00003 -3.14143 -3.14154 0.00018 0.00003 3.14155 -3.14158 -0.00006 -3.14125 0.00017 0.00014 3.14156 0.00011 -3.14158 3.14157 -0.00012 3.14122 -0.00027 -0.00021 3.14148 -0.00004 3.14157 -3.14147 0.00014 -0.00001 3.14153 -3.14153 0.00001 0.00001 -3.14153 3.14159 0.00005 3.14128 -0.00027 0.00009 -3.14146 -3.14143 0.00018 -0.00019 3.14141 0.00006 -3.14140 -3.14158 0.00014 0.00016 -3.14131 -3.14145 0.00027 -0.00010 3.14156 3.14137 -0.00016 -0.00001 3.14152 3.14146 -0.00020 0.00005 0.00005 0.00009 0.00007 0.00000 -0.00003 0.00000 -0.00001 0.00005 0.00000 0.00006 0.00001 -0.00006 0.00007 0.00001 0.00006 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00009 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00014 0.00010 0.00007 0.00002 -0.00002 0.00003 -0.00001 0.00011 -0.00002 0.00010 0.00002 -0.00013 0.00012 0.00003 0.00012 0.00004 0.00003 0.00001 0.00003 0.00003 0.00005 -0.00008 0.00008 0.00000 0.00005 0.00004 0.00004 0.00003 0.00008 0.00003 0.00004 -0.00007 -0.00020 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00015 0.00009 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00011 -0.00008 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00010 0.00006 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00006 0.00007 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00029 0.00128 0.00077 0.00030 0.00007 -0.00007 -0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00006 -0.00001 0.00003 -0.00002 0.00008 0.00003 -0.00004 0.00006 -0.00007 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00037 0.00018 -0.00041 0.00013 0.00021 0.00006 0.00011 -0.00004 0.00020 0.00035 -0.00028 -0.00014 -0.00004 -0.00001 0.00001 0.00004 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00008 -0.00012 0.00016 0.00012 0.00008 0.00020 -0.00014 -0.00002 -0.00008 -0.00018 -0.00005 -0.00015 0.00005 -0.00002 -0.00008 -0.00015 -0.00001 0.00002 0.00009 0.00012 0.00003 0.00000 0.00009 0.00006 -0.00001 0.00013 0.00027 0.00011 -0.00001 -0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00005 0.00000 -0.00011 0.00005 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00027 0.00008 -0.00004 0.00001 0.00003 0.00006 0.00000 -0.00006 -0.00010 0.00010 -0.00001 -0.00002 0.00000 0.00002 -0.00028 0.00011 0.00018 -0.00002 0.00006 -0.00003 -0.00002 0.00005 -0.00002 -0.00008 0.00003 0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00012 0.00002 0.00010 -0.00006 0.00000 0.00006 -0.00004 0.00004 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00006 -0.00009 0.00043 0.00127 0.00191 -0.00014 0.00059 0.00007 0.00001 -0.00002 -0.00007 0.00012 0.00004 0.00021 0.00012 0.00001 0.00006 -0.00008 -0.00002 0.00003 -0.00007 0.00009 -0.00001 0.00009 0.00002 0.00003 -0.00004 0.00027 -0.00040 0.00036 -0.00032 -0.00031 -0.00005 -0.00021 0.00005 -0.00011 -0.00036 0.00050 0.00025 0.00004 0.00001 -0.00001 -0.00004 -0.00004 -0.00005 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00033 0.00048 -0.00043 -0.00028 -0.00011 -0.00032 0.00058 0.00037 0.00006 0.00007 -0.00009 -0.00008 -0.00036 -0.00031 -0.00015 -0.00009 0.00016 0.00000 0.00015 -0.00001 0.00000 0.00015 -0.00006 0.00009 0.00005 0.00027 0.00037 0.00018 0.00002 -0.00008 0.00000 -0.00003 0.00013 0.00000 0.00015 0.00002 -0.00024 0.00017 0.00003 0.00016 0.00004 0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00014 0.00009 0.00000 0.00006 0.00004 0.00006 0.00003 0.00008 0.00003 0.00003 -0.00034 -0.00012 -0.00008 0.00003 0.00005 0.00008 0.00001 -0.00009 -0.00011 0.00013 -0.00003 -0.00002 -0.00001 0.00002 -0.00043 0.00019 0.00024 -0.00004 0.00006 -0.00002 -0.00004 0.00004 0.00000 -0.00011 0.00014 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00022 0.00008 0.00014 -0.00006 -0.00004 0.00010 -0.00006 -0.00001 0.00007 -0.00005 -0.00004 0.00008 -0.00001 0.00003 -0.00002 0.00003 0.00009 -0.00012 0.00014 0.00256 0.00268 0.00016 0.00066 0.00000 -0.00003 -0.00004 -0.00006 0.00012 0.00008 0.00015 0.00011 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00002 0.00002 -0.00001 -0.00009 -0.00022 -0.00005 -0.00018 -0.00010 0.00001 -0.00010 0.00002 0.00010 -0.00001 0.00021 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00025 0.00036 -0.00027 -0.00016 -0.00003 -0.00012 0.00044 0.00035 -0.00002 -0.00011 -0.00014 -0.00023 -0.00032 -0.00032 -0.00023 -0.00024 0.00015 0.00002 0.00024 0.00012 0.00002 0.00015 0.00003 0.00015 2.47348 2.70872 2.70934 2.74653 2.69459 2.71697 2.71300 2.70746 2.65912 2.06983 2.63047 2.07139 2.71472 2.63676 2.07199 2.64065 2.07222 2.06855 2.70824 2.06997 2.07035 2.69250 2.68359 2.65859 2.06780 2.66572 2.06939 2.68217 2.07100 2.67352 2.06987 2.07075 2.00244 1.99946 2.08437 2.07429 2.12452 2.07443 2.07726 2.13149 2.10213 2.10587 2.07519 2.10779 2.07560 2.09979 2.18557 2.00140 2.09622 2.10806 2.07253 2.10260 2.10751 2.07566 2.10001 2.10143 2.12694 2.05482 2.09875 2.09863 2.08580 2.10050 2.09712 2.08557 2.18111 2.00819 2.09388 2.08595 2.07190 2.12534 2.09685 2.06316 2.12318 2.10287 2.09166 2.08865 2.09263 2.09424 2.09631 2.09419 2.09350 2.09550 3.14124 -0.00019 -3.14150 -0.00037 3.14134 -0.00008 3.14147 3.14152 -0.00012 0.00010 -3.14133 -3.14151 0.00025 0.00010 3.14153 -3.14149 -0.00005 0.00003 -3.14143 -3.14152 0.00021 0.00008 3.14157 -3.14156 -0.00007 -3.14135 -0.00005 0.00009 3.14138 0.00001 -3.14157 3.14147 -0.00011 3.14132 -0.00028 0.00000 3.14158 -0.00004 3.14157 -3.14147 0.00014 -0.00002 3.14152 -3.14151 0.00003 0.00000 -3.14154 3.14158 0.00004 3.14153 0.00010 -0.00018 3.14157 -3.14146 0.00006 0.00024 -3.14142 0.00004 -3.14152 3.14147 -0.00009 -0.00016 3.14155 3.14151 0.00003 0.00005 3.14158 -3.14158 -0.00005 0.00001 -3.14152 3.14149 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000022 0.007849 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.835756e-07 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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 2 7 13 4 5 8 6 9 7 19 10 20 10 11 21 12 22 23 12 24 25 14 15 16 26 17 27 18 28 18 29 30 1.3089 1.4332 1.4335 1.4533 1.4259 1.4378 1.4357 1.4327 1.4071 1.0953 1.3919 1.0961 1.4367 1.3952 1.0964 1.3973 1.0966 1.0946 1.4332 1.0954 1.0956 1.4248 1.4202 1.4068 1.0942 1.4106 1.0951 1.4193 1.0959 1.4147 1.0953 1.0958 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 4 4 5 3 3 6 3 3 7 4 4 10 1 1 5 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 13 5 8 8 6 9 9 7 19 19 10 20 20 5 10 10 11 21 21 12 22 22 7 23 23 12 24 24 11 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 114.7507 114.5675 119.4307 118.8463 121.7231 118.8515 119.0179 122.1305 120.4492 120.6499 118.9009 120.7686 118.9237 120.3077 125.2483 114.661 120.0907 120.785 118.7436 120.4714 120.7535 118.9242 120.3222 120.4093 121.8568 117.7339 120.2488 120.2424 119.5088 120.3485 120.1557 119.4958 124.981 115.0562 119.9628 119.5194 118.7131 121.7675 120.144 118.2108 121.6452 120.488 119.8457 119.6663 119.8994 119.9898 120.1108 119.9864 119.9437 120.0699 -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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 2 2 1 1 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 19 19 4 4 20 20 1 1 5 5 3 3 21 21 4 4 22 22 8 8 24 24 2 2 15 15 2 2 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 7 7 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 5 10 14 15 6 9 6 9 7 19 7 19 11 21 11 21 10 20 10 20 12 22 12 22 1 10 1 10 7 23 7 23 6 23 6 23 12 24 12 24 11 25 11 25 9 25 9 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 179.9716 -0.1573 -180.1479 -0.0305 179.9477 -0.0046 179.9945 179.9978 -0.0032 -0.0012 -179.9897 -180.0036 0.0079 0.0035 179.9941 -179.994 -0.0035 0.002 -179.9904 -179.9971 0.0106 0.0017 179.9974 -179.9993 -0.0035 -179.9806 0.0096 0.008 179.9982 0.0064 -179.9994 179.9987 -0.0072 179.9789 -0.0155 -0.0123 179.9933 -0.0024 179.9985 -179.9928 0.0081 -0.0005 179.9965 -179.9962 0.0008 0.0008 -179.9962 179.9999 0.0029 179.9821 -0.0153 0.0049 180.0076 -179.9905 0.0103 -0.0111 -180.0103 0.0033 -179.9891 180.0006 0.0082 0.009 180.0161 180.0082 0.0152 -0.0055 179.9982 -180.013 -0.0094 -0.0008 -180.0044 179.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:18,16,17,12,11,9,8,14,15,6,10,5,4,3,13,7,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s3;s4;s6s7;s8;s9s11;s2;s13;s13;s14;s15;s16s17;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.254336 0.000000 3.795185 4.275813 0.000000 4.252896 5.032666 1.420077 0.000000 2.508520 2.861533 1.427960 2.459072 0.000000 3.685238 4.707228 2.461255 1.432479 2.821599 0.000000 1.443992 2.311557 2.432359 2.815249 1.381131 2.425750 0.000000 5.000636 5.249288 1.431970 2.459916 2.493993 3.767609 3.748535 0.000000 5.683397 6.443190 2.458479 1.430791 3.763073 2.498986 4.245876 2.815905 0.000000 2.413265 3.532941 2.829292 2.436922 2.448908 1.369647 1.434998 4.261000 3.748404 0.000000 6.210072 6.562275 2.433342 2.819336 3.742839 4.251651 4.865700 1.372187 2.429219 5.079019 0.000000 6.500493 7.080261 2.818089 2.432927 4.245930 3.748139 5.068147 2.428308 1.372604 4.869805 1.425980 0.000000 2.312863 1.444342 5.710065 6.430622 4.290484 5.978785 3.645531 6.657142 7.851904 4.704932 7.985126 8.516912 0.000000 2.859707 2.527430 6.543378 7.089053 5.165036 6.433841 4.292502 7.601173 8.515634 5.092276 8.890977 9.301062 1.406789 0.000000 3.525636 2.401433 6.497551 7.365178 5.096315 7.059185 4.699001 7.262575 8.751130 5.852156 8.613810 9.287961 1.408567 2.443761 0.000000 4.243452 3.778864 7.907755 8.482428 6.512216 7.813203 5.680170 8.918697 9.909909 6.462178 10.229607 10.681409 2.420506 1.396016 2.807066 0.000000 4.713657 3.695710 7.870013 8.712163 6.458137 8.330776 5.990228 8.634437 10.110896 7.070780 9.991695 10.669888 2.420623 2.805912 1.395605 2.425814 0.000000 5.001755 4.232652 8.490812 9.206788 7.065771 8.661956 6.401886 9.377730 10.632624 7.332957 10.726007 11.303102 2.792589 2.423713 2.424469 1.399046 1.399609 0.000000 2.783961 2.656705 2.180462 3.444307 1.091815 3.913409 2.154926 2.720694 4.635912 3.444827 4.086643 4.881955 3.997233 5.026888 4.583961 6.283828 5.938572 6.670426 0.000000 4.553890 5.647808 3.439927 2.175361 3.911372 1.089857 3.423488 4.632349 2.715021 2.141137 4.877893 4.081407 6.843117 7.176426 7.964629 8.526751 9.193733 9.443972 5.003170 0.000000 5.131108 5.127917 2.175351 3.438982 2.710578 4.633480 4.084880 1.089359 3.905224 4.890503 2.146789 3.424782 6.459373 7.494383 6.901545 8.739914 8.241828 9.071174 2.480096 5.577401 0.000000 6.267793 7.146626 3.437843 2.174598 4.630292 2.716299 4.873581 3.904920 1.089041 4.080366 3.424732 2.146142 8.514328 9.073833 9.483428 10.465228 10.818799 11.263123 5.581089 2.476168 4.994214 0.000000 2.569753 3.775064 3.919955 3.438304 3.420789 2.152544 2.179884 5.351824 4.648103 1.091177 6.150546 5.853465 4.691846 4.828803 5.916945 6.127945 7.009509 7.101557 4.325936 2.496812 5.959513 4.801337 0.000000 7.138190 7.379795 3.429357 3.908033 4.635943 5.340452 5.845046 2.145569 3.401024 6.147752 1.089021 2.170499 8.777162 9.736508 9.305525 11.044281 10.669641 11.467989 4.799616 5.945676 2.492189 4.307060 7.225248 0.000000 7.573379 8.167881 3.906926 3.428734 5.334850 4.641196 6.136240 3.400198 2.145821 5.847219 2.170346 1.089147 9.604920 10.379607 10.369026 11.762584 11.753113 12.391812 5.949976 4.794175 4.307413 2.490966 6.784273 2.471726 0.000000 2.632553 2.788631 6.288437 6.666277 5.001525 5.888362 3.978745 7.443577 8.068518 4.556353 8.666157 8.944729 2.169104 1.091282 3.431052 2.165358 3.897175 3.415808 5.056602 6.543999 7.466557 8.542314 4.180263 9.566665 10.001496 0.000000 3.800868 2.581190 6.200897 7.174619 4.872116 7.042170 4.720459 6.815442 8.500810 5.955714 8.152345 8.917973 2.169343 3.429733 1.090876 3.897907 2.166574 3.417291 4.242579 7.996078 6.371005 9.294937 6.178263 8.771046 9.979470 4.328223 0.000000 4.945214 4.674855 8.644385 9.118486 7.285822 8.350026 6.365001 9.708310 10.532602 6.999051 10.990102 11.367836 3.408882 2.155358 3.896405 1.089350 3.412265 2.160324 7.137227 8.979939 9.583431 11.021371 6.546010 11.833372 12.436804 2.491656 4.987252 0.000000 5.651918 4.555793 8.583818 9.496288 7.200607 9.196738 6.852096 9.241407 10.867482 7.976767 10.595041 11.349475 3.409397 3.895226 2.154900 3.411850 1.089327 2.160334 6.591998 10.082161 8.765370 11.612841 7.964530 11.207038 12.421774 4.986494 2.493911 4.310091 0.000000 6.075864 5.321276 9.577139 10.291906 8.151302 9.725152 7.484163 10.448994 11.718637 8.386822 11.801463 12.390468 3.881674 3.409085 3.409294 2.159653 2.159714 1.089086 7.735797 10.485141 10.115892 12.340509 8.108300 12.529408 13.479311 4.314180 4.315412 2.486805 2.485931 0.000000 1.5636416 0.1578868 0.1459548 -9.91917 -9.91236 -9.91136 -9.91063 -9.91023 -9.90966 -9.90963 -9.90917 -9.90834 -9.90826 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6.688258 8.799516 8.077357 9.034916 2.522634 5.626333 0.000000 6.312680 7.185686 3.477686 2.185150 4.667114 2.738638 4.925282 3.938543 1.096552 4.124191 3.452894 2.168394 8.537301 9.061223 9.559937 10.465517 10.903682 11.314444 5.633736 2.509930 5.034968 0.000000 2.565896 3.867585 3.943816 3.462945 3.436670 2.178051 2.173927 5.381505 4.683845 1.094615 6.201391 5.908827 4.739862 4.699246 6.095930 6.023405 7.167833 7.139144 4.326458 2.522851 5.995500 4.853297 0.000000 7.179691 7.312536 3.457795 3.949286 4.662750 5.384704 5.900524 2.164702 3.440486 6.196628 1.095366 2.190937 8.712334 9.793127 9.152464 11.104962 10.551733 11.452898 4.851904 6.005573 2.502924 4.348770 7.279146 0.000000 7.623594 8.162132 3.948555 3.453976 5.374367 4.672800 6.196705 3.437784 2.165797 5.896014 2.190957 1.095562 9.592698 10.409971 10.344915 11.802316 11.750333 12.420696 6.015404 4.837336 4.348067 2.501252 6.839542 2.512092 0.000000 2.500400 2.780651 6.297165 6.612913 5.018966 5.744243 3.862372 7.520211 8.026888 4.352592 8.751018 8.975099 2.173798 1.094230 3.445385 2.190288 3.934115 3.455898 5.119592 6.353753 7.600356 8.473483 3.864808 9.679536 10.033008 0.000000 3.867230 2.566704 6.062059 7.195266 4.723469 7.185173 4.749333 6.560755 8.506221 6.115716 7.952469 8.832995 2.164793 3.443335 1.095057 3.921886 2.193133 3.449318 3.896462 8.201399 6.000411 9.380414 6.432074 8.498788 9.906596 4.329628 0.000000 4.884371 4.697963 8.677295 9.109617 7.322617 8.272623 6.304361 9.798752 10.532343 6.880944 11.094895 11.428858 3.441346 2.171340 3.923143 1.095914 3.444493 2.180642 7.198309 8.861678 9.720735 11.000804 6.351516 11.961432 12.500704 2.528380 5.017800 0.000000 5.717446 4.583014 8.514372 9.549257 7.129844 9.341927 6.893404 9.086652 10.910028 8.123830 10.480103 11.323383 3.445869 3.935480 2.175797 3.447697 1.095311 2.180803 6.390453 10.279599 8.529412 11.722912 8.185418 11.029650 12.405127 5.029415 2.532676 4.349819 0.000000 6.084448 5.354184 9.570700 10.323731 8.145691 9.769829 7.480921 10.435273 11.750234 8.412772 11.813947 12.421015 3.924762 3.443251 3.438959 2.183522 2.180750 1.095777 7.684535 10.537644 10.093117 12.395843 8.141474 12.525761 13.516277 4.361493 4.359887 2.508688 2.513259 0.000000 1.5142681 0.1596999 0.1444642 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= 196 196 196 196 196 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 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= 8778 NPrTT= 45564 LenC2= 7451 LenP2D= 24532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.152169712614 -725.163384725997 -0.011215013383 -725.267312336878 -0.103927610881 -725.104249436283 0.163062900595 -725.377501933305 -0.273252497023 -725.380148553124 -0.002646619819 -725.384073036008 -0.003924482884 -725.384487393848 -0.000414357840 -725.384504586228 -0.000017192380 -725.384512610285 -0.000008024057 -725.384539350025 -0.000026739740 -725.384539222067 0.000000127958 -725.384539536807 -0.000000314740 -725.384539580294 -0.000000043487 -725.384539598819 -0.000000018525 -725.384539599843 -0.000000001024 -725.384539599894 -0.000000000051 -725.384539599919 -0.000000000025 -725.384539600 18 7.223593505267e+02 -3.858315233007e+03 1.324276785753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30281014e-02 -1.42239880e-02 9.70166552e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021913843 -0.031707009 -0.038964035 0.021559793 0.035226069 0.037311448 0.010554751 0.004628611 0.013028691 -0.009615130 -0.004748783 -0.014189762 -0.007920864 0.005093869 0.012532747 -0.015594452 0.000218638 -0.001392321 0.017368842 -0.004382033 -0.011719701 0.015411777 0.000175271 0.000814154 0.009510700 -0.004535356 -0.013183589 0.014417574 -0.001272518 0.000771297 -0.015957453 0.001057264 0.003266483 -0.011858580 0.003767289 0.011674693 -0.016220406 0.000845804 0.001487339 -0.005298273 -0.008106242 -0.005867551 -0.004029554 0.003541051 0.003532307 0.002443595 -0.008141946 -0.005071551 0.005340519 0.009044966 0.004386398 0.011904532 0.000984077 0.000674880 0.003471991 0.000125291 0.001158006 -0.001975657 -0.001077755 -0.003650139 0.002079623 0.001347346 0.004045087 -0.002550496 -0.001383244 -0.004062012 0.002679186 -0.000697523 -0.000455681 -0.001605295 0.001360138 0.004002670 -0.004425006 -0.000329477 -0.000906319 -0.003287801 -0.000924414 -0.000452662 -0.003605553 0.000296918 0.000701591 0.002310811 -0.003355403 -0.001579129 0.002214418 0.003110896 0.001750482 0.004590250 -0.000161796 0.000356176 0.038964035 0.010529326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.393694195875 -725.393725247146 -0.000031051272 -725.393725518795 -0.000000271649 -725.393725851414 -0.000000332619 -725.393725952959 -0.000000101545 -725.393725958553 -0.000000005595 -725.393725959165 -0.000000000611 -725.393725959259 -0.000000000094 -725.393725959279 -0.000000000020 -725.393725959 9 7.216805340960e+02 -3.845988729051e+03 1.318562901081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -14.037365 -14.037186 -9.938482 -9.938150 -9.925151 -9.924927 -9.917219 -9.915239 -9.915085 -9.914765 -9.913734 -9.913711 -9.913198 -9.913072 -9.912856 -9.911945 -9.911598 -9.910924 -0.939837 -0.804038 -0.787322 -0.757942 -0.720612 -0.705548 -0.683294 -0.675691 -0.657025 -0.621004 -0.572879 -0.558585 -0.547605 -0.544642 -0.516980 -0.476073 -0.466393 -0.457806 -0.443845 -0.414523 -0.409730 -0.401218 -0.393680 -0.389288 -0.381017 -0.380654 -0.377821 -0.368095 -0.352806 -0.337412 -0.333721 -0.325985 -0.317109 -0.309907 -0.300206 -0.296127 -0.291664 -0.263608 -0.244388 -0.234418 -0.216020 -0.197034 -0.178790 -0.119495 -0.068972 -0.044305 -0.038713 -0.021249 -0.005262 0.054091 0.097765 0.101206 0.101556 0.109019 0.115268 0.126869 0.127194 0.127278 0.131276 0.135186 0.146455 0.154869 0.159584 0.169932 0.178722 0.183294 0.192213 0.210052 0.216589 0.219936 0.230823 0.238258 0.248722 0.259577 0.262426 0.266253 0.272082 0.272307 0.286217 0.294917 0.301044 0.303737 0.327622 0.331218 0.331930 0.334884 0.343297 0.346269 0.346481 0.351378 0.354867 0.358706 0.362149 0.368272 0.375188 0.376530 0.385021 0.390676 0.393953 0.395374 0.401765 0.405813 0.409627 0.412626 0.412896 0.420690 0.430078 0.430406 0.432107 0.446628 0.458787 0.469038 0.470794 0.480512 0.499722 0.501672 0.537908 0.553298 0.565411 0.570372 0.589149 0.598309 0.611141 0.617826 0.625917 0.634872 0.638290 0.639755 0.655443 0.660760 0.675397 0.689476 0.707605 0.741278 0.753821 0.771317 0.793042 0.855306 0.897625 0.905638 0.918508 0.922937 0.948879 0.955128 0.968348 0.972252 0.987580 0.997425 1.003631 1.034230 1.043523 1.057641 1.114736 1.128229 1.130153 1.157760 1.162546 1.210022 1.225141 1.248352 1.279907 1.294138 1.342281 1.428564 1.462957 1.479763 1.494076 1.552092 22.253340 22.272971 22.467469 22.533379 22.548172 22.561811 22.563702 22.585410 22.627150 22.661876 22.668741 22.684909 22.732881 22.754987 22.762173 22.782853 31.482564 31.597721 22.045885 22.044925 15.955032 15.954432 15.954087 15.953303 15.956282 15.955886 15.955875 15.956027 15.955241 15.954829 15.954867 15.954650 15.954241 15.953048 15.954403 15.954802 2.089527 1.515589 1.546259 1.574067 1.674673 1.620640 1.618412 1.686703 1.679105 1.747293 1.547814 1.507741 1.501098 1.408150 1.547856 1.292585 1.077690 1.385315 1.389273 1.388526 1.374949 1.331170 1.365499 1.402502 1.191599 1.213487 1.236695 1.403844 0.965602 1.572135 1.425566 1.048066 1.560348 1.437919 1.618114 1.437372 1.107889 1.108786 1.200435 1.136818 1.261202 1.298778 1.975361 1.675951 1.446368 1.385756 1.517760 1.489763 1.644785 1.730219 1.330464 1.197985 1.771919 1.229214 1.163993 1.139982 1.727002 1.153109 1.222582 1.188733 1.356180 1.353326 1.418701 1.482618 1.390995 1.714765 1.617852 1.089795 1.229687 1.180056 1.387614 1.030147 1.562160 1.273238 1.603964 1.478031 1.280314 1.564439 1.753705 1.307459 1.466213 1.207670 1.333932 1.890070 1.380682 1.566260 1.840586 1.739947 1.469233 1.902643 1.479680 1.390723 2.081151 1.903485 1.533933 1.567579 1.540111 1.613997 1.523343 2.155339 1.485835 2.232912 2.000411 2.131909 1.482135 2.269431 2.007448 1.517573 2.477629 2.042499 2.012814 2.123267 1.498791 2.127194 1.531664 2.320850 1.512270 2.191630 2.435205 2.539970 2.333347 2.199089 1.976716 3.165963 2.149324 3.103428 1.956765 2.183384 2.026805 2.792147 2.613745 2.564667 2.722817 1.992367 2.169195 2.198630 2.134401 2.497566 2.924705 2.841562 2.954976 2.892493 2.829675 2.897277 2.830625 2.868961 2.924183 2.886455 2.972335 2.987489 2.866752 2.841073 2.774834 2.596869 2.834255 2.616467 2.560393 2.606764 2.951757 2.691224 2.721439 2.675415 2.844256 2.893051 2.882714 2.883771 4.006797 4.146762 57.412143 57.412178 57.407346 57.409461 57.405905 57.400573 57.412846 57.400706 57.392387 57.398016 57.401627 57.403721 57.398641 57.388993 57.381719 57.377290 80.093374 80.040969 7.216805340960D+02 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2810 0.1137 0.1990 0.3626 -76.3485 -105.7626 -96.4558 1.4471 0.2660 9.7788 16.5071 -12.9070 -3.6002 1.4471 0.2660 9.7788 26.3920 -4.7261 5.8364 -0.3534 2.1863 4.9955 -3.4866 -0.3273 2.3651 -2.4992 -7188.9577 -408.7945 -747.1436 -66.6716 24.6097 -120.8934 -201.9770 58.1379 -151.5457 -1566.6394 -1458.5677 -165.3559 113.0987 32.7464 -38.2079 0 -725.393726 8.401E-9 4.132E-5 12.2726512,-9.5960139,-2.6766373,1.0758582,0.1977582,7.2702859 C01 [X(C16H12N2)] -0.1105696 0.0447342 0.0782882 @ 0.000079232 -0.000026815 -0.000057225 -0.000117217 0.000018276 0.000078648 0.000003147 0.000040666 0.000070364 -0.000021373 -0.000025069 -0.000043182 0.000019691 0.000036646 0.000067652 -0.000064691 0.000009709 0.000006488 -0.000125704 -0.000046559 -0.000129399 0.000084972 -0.000015493 -0.000021641 0.000048269 -0.000033955 -0.000049244 0.000089245 0.000006737 0.000046822 -0.000067454 -0.000013355 -0.000014934 -0.000016022 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AuxInfo=1/0/N:18,16,17,12,11,9,8,14,15,6,10,5,4,3,13,7,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s3;s4;s6s7;s8;s9s11;s2;s13;s13;s14;s15;s16s17;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000232969 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:18,16,17,12,11,9,8,14,15,6,10,5,4,3,13,7,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s3;s4;s6s7;s8;s9s11;s2;s13;s13;s14;s15;s16s17;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16681.inp" -scrdir="/scratch/" chk=000232969-Freq.chk nprocshared=4 mem=3GB #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 000232969 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000152 0.000045 0.009275 0.003081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.719407e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.3515861544 204 480 204 61 61 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 0 220.18459999999993 AuxInfo=1/0/N:18,16,17,12,11,9,8,14,15,6,10,5,4,3,13,7,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s3;s4;s6s7;s8;s9s11;s2;s13;s13;s14;s15;s16s17;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.308882 0.000000 3.808092 4.217190 0.000000 4.281834 5.041985 1.453302 0.000000 2.522260 2.793571 1.425906 2.486323 0.000000 3.710568 4.760512 2.487328 1.435658 2.846758 0.000000 1.433247 2.310451 2.458985 2.853572 1.407075 2.454778 0.000000 5.022232 5.166906 1.437798 2.489099 2.501296 3.794561 3.783524 0.000000 5.714537 6.447449 2.486951 1.432742 3.786877 2.510341 4.285999 2.841991 0.000000 2.415912 3.589084 2.850036 2.458266 2.463944 1.391909 1.436693 4.287484 3.777716 0.000000 6.254180 6.514746 2.463203 2.854029 3.772925 4.289365 4.922158 1.395223 2.455587 5.125087 0.000000 6.546864 7.066836 2.853071 2.460190 4.278834 3.783185 5.125420 2.452580 1.397286 4.918417 1.433150 0.000000 2.308326 1.433524 5.649820 6.425096 4.226951 6.005234 3.614214 6.580010 7.843757 4.723620 7.938537 8.497727 0.000000 2.794648 2.535147 6.540176 7.073122 5.166141 6.381288 4.227883 7.631857 8.505200 5.004465 8.938695 9.327747 1.424797 0.000000 3.575914 2.407541 6.416678 7.393427 5.009294 7.167524 4.717751 7.114606 8.770240 5.965541 8.507709 9.254317 1.420167 2.463349 0.000000 4.197917 3.794265 7.911475 8.478534 6.518796 7.777048 5.630540 8.953271 9.910884 6.394537 10.283074 10.716882 2.446308 1.406817 2.827253 0.000000 4.758609 3.718389 7.815871 8.752033 6.401901 8.437160 6.011911 8.523980 10.143684 7.174504 9.917536 10.658547 2.453303 2.840171 1.410607 2.454179 0.000000 5.007794 4.258713 8.475541 9.233312 7.050796 8.705249 6.394635 9.352620 10.658460 7.359110 10.727941 11.325481 2.828990 2.453502 2.445569 1.419311 1.414724 0.000000 2.771676 2.501541 2.196656 3.486660 1.095308 3.941784 2.160845 2.754637 4.679313 3.450649 4.143365 4.937566 3.867888 5.031137 4.367564 6.286877 5.778125 6.605671 0.000000 4.578775 5.720900 3.477996 2.187414 3.942872 1.096121 3.452081 4.672531 2.739587 2.163045 4.928436 4.130558 6.886662 7.105782 8.114789 8.472794 9.337191 9.497283 5.037900 0.000000 5.160274 5.023179 2.187607 3.478629 2.726452 4.670990 4.127431 1.096432 3.938416 4.924796 2.168023 3.451305 6.365988 7.553723 6.688258 8.799516 8.077356 9.034915 2.522633 5.626334 0.000000 6.312680 7.185686 3.477685 2.185150 4.667113 2.738637 4.925282 3.938543 1.096552 4.124190 3.452894 2.168393 8.537300 9.061223 9.559937 10.465517 10.903682 11.314444 5.633735 2.509930 5.034968 0.000000 2.565896 3.867585 3.943815 3.462945 3.436670 2.178051 2.173927 5.381505 4.683845 1.094615 6.201391 5.908827 4.739862 4.699246 6.095930 6.023406 7.167832 7.139144 4.326458 2.522850 5.995500 4.853297 0.000000 7.179691 7.312536 3.457796 3.949286 4.662750 5.384704 5.900524 2.164703 3.440486 6.196628 1.095366 2.190937 8.712334 9.793127 9.152464 11.104963 10.551733 11.452898 4.851904 6.005573 2.502924 4.348770 7.279146 0.000000 7.623595 8.162132 3.948555 3.453976 5.374366 4.672800 6.196705 3.437785 2.165797 5.896013 2.190957 1.095562 9.592698 10.409971 10.344915 11.802316 11.750333 12.420695 6.015404 4.837336 4.348068 2.501251 6.839542 2.512093 0.000000 2.500399 2.780651 6.297164 6.612913 5.018966 5.744243 3.862372 7.520210 8.026887 4.352592 8.751018 8.975099 2.173798 1.094230 3.445385 2.190288 3.934114 3.455897 5.119592 6.353753 7.600356 8.473483 3.864808 9.679536 10.033008 0.000000 3.867230 2.566704 6.062059 7.195265 4.723470 7.185173 4.749333 6.560755 8.506221 6.115716 7.952470 8.832995 2.164793 3.443335 1.095057 3.921887 2.193133 3.449318 3.896462 8.201399 6.000411 9.380414 6.432074 8.498789 9.906597 4.329628 0.000000 4.884371 4.697964 8.677295 9.109617 7.322618 8.272623 6.304361 9.798752 10.532343 6.880944 11.094895 11.428858 3.441347 2.171340 3.923143 1.095914 3.444493 2.180642 7.198310 8.861678 9.720735 11.000804 6.351516 11.961432 12.500704 2.528381 5.017800 0.000000 5.717445 4.583014 8.514372 9.549256 7.129844 9.341927 6.893404 9.086651 10.910028 8.123830 10.480103 11.323382 3.445869 3.935480 2.175797 3.447697 1.095311 2.180803 6.390453 10.279598 8.529412 11.722912 8.185417 11.029650 12.405127 5.029414 2.532675 4.349819 0.000000 6.084447 5.354184 9.570700 10.323730 8.145691 9.769829 7.480920 10.435272 11.750234 8.412772 11.813947 12.421015 3.924762 3.443250 3.438959 2.183522 2.180750 1.095777 7.684535 10.537643 10.093117 12.395842 8.141474 12.525761 13.516277 4.361493 4.359887 2.508688 2.513260 0.000000 C16H12N2 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 0 220.18459999999993 AuxInfo=1/0/N:18,16,17,12,11,9,8,14,15,6,10,5,4,3,13,7,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s3;s4;s6s7;s8;s9s11;s2;s13;s13;s14;s15;s16s17;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5142682 0.1596999 0.1444642 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= 8778 NPrTT= 45564 LenC2= 7451 LenP2D= 24532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.176853245845 -725.146764213377 0.030089032468 -725.285703156739 -0.138938943363 -725.061725135196 0.223978021543 -725.381922250407 -0.320197115211 -725.385476784561 -0.003554534153 -725.392986685857 -0.007509901297 -725.393785472788 -0.000798786931 -725.393810562658 -0.000025089870 -725.393820431859 -0.000009869201 -725.393722200505 0.000098231355 -725.393721882747 0.000000317757 -725.393722532932 -0.000000650185 -725.393722670277 -0.000000137346 -725.393722736858 -0.000000066581 -725.393722741087 -0.000000004229 -725.393722741355 -0.000000000268 -725.393722741379 -0.000000000023 -725.393722741371 0.000000000008 -725.393722741 19 7.216803629192e+02 -3.845988339178e+03 1.318562667363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941028. 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= 20910 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= 9.38D-15 1.08D-09 XBig12= 1.94D+03 3.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 2.78D+02 2.83D+00. 90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 1.60D+00 1.64D-01. 90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 8.87D-04 2.75D-03. 76 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 2.08D-07 5.49D-05. 14 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 7.56D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 1.95D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.238 -4.891 191.944 -0.001 0.024 69.420 899.981 -4.232 444.358 0.040 0.068 103.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1580.200S 2017-12-15T02:11:22.000+01:00 -14.03737 -14.03719 -9.93849 -9.93815 -9.92515 -9.92493 -9.91722 -9.91524 -9.91509 -9.91477 -9.91374 -9.91372 -9.91320 -9.91307 -9.91286 -9.91195 -9.91160 -9.91093 -0.93984 -0.80404 -0.78732 -0.75794 -0.72061 -0.70555 -0.68329 -0.67569 -0.65703 -0.62101 -0.57288 -0.55859 -0.54761 -0.54464 -0.51698 -0.47607 -0.46639 -0.45781 -0.44385 -0.41452 -0.40973 -0.40122 -0.39368 -0.38929 -0.38102 -0.38066 -0.37782 -0.36810 -0.35281 -0.33741 -0.33372 -0.32599 -0.31711 -0.30991 -0.30021 -0.29613 -0.29167 -0.26361 -0.24439 -0.23441 -0.21602 -0.19703 -0.17879 -0.11950 -0.06897 -0.04430 -0.03871 -0.02125 -0.00527 0.05409 0.09776 0.10120 0.10156 0.10901 0.11526 0.12686 0.12719 0.12727 0.13127 0.13518 0.14645 0.15487 0.15958 0.16993 0.17871 0.18329 0.19220 0.21004 0.21658 0.21992 0.23081 0.23824 0.24871 0.25956 0.26242 0.26624 0.27206 0.27230 0.28621 0.29489 0.30105 0.30376 0.32763 0.33122 0.33192 0.33486 0.34327 0.34626 0.34648 0.35137 0.35484 0.35870 0.36215 0.36822 0.37518 0.37652 0.38503 0.39059 0.39394 0.39536 0.40174 0.40581 0.40953 0.41260 0.41287 0.42068 0.43005 0.43041 0.43209 0.44662 0.45877 0.46904 0.47080 0.48052 0.49973 0.50168 0.53791 0.55328 0.56539 0.57035 0.58914 0.59831 0.61112 0.61782 0.62592 0.63487 0.63830 0.63974 0.65546 0.66075 0.67539 0.68948 0.70760 0.74129 0.75382 0.77131 0.79306 0.85532 0.89762 0.90563 0.91852 0.92293 0.94888 0.95514 0.96835 0.97224 0.98760 0.99743 1.00364 1.03420 1.04351 1.05766 1.11474 1.12821 1.13017 1.15776 1.16254 1.21000 1.22513 1.24833 1.27991 1.29414 1.34230 1.42853 1.46294 1.47974 1.49407 1.55210 22.25334 22.27297 22.46747 22.53338 22.54817 22.56181 22.56370 22.58541 22.62715 22.66187 22.66874 22.68491 22.73288 22.75499 22.76217 22.78285 31.48255 31.59771 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.111864 -0.116751 0.397326 0.384315 -0.483897 -0.400112 0.149576 -0.401782 -0.408832 -0.367953 -0.243151 -0.234882 0.181527 -0.296862 -0.340285 -0.200732 -0.203842 -0.235910 0.282335 0.239087 0.242928 0.240694 0.251121 0.230600 0.229924 0.275339 0.250868 0.228886 0.231375 0.230953 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 N N C C C C C C C C C C C C C C C C -0.111864 -0.116751 0.397326 0.384315 -0.201562 -0.161025 0.149576 -0.158854 -0.168138 -0.116833 -0.012551 -0.004958 0.181527 -0.021523 -0.089416 0.028154 0.027534 -0.004957 0.00000 1.10330820e-01 -9.04531531e-02 4.36938023e-04 4.58237804e+02 -4.89077336e+00 1.91944318e+02 -1.32721888e-03 2.40446290e-02 6.94195755e+01 -8.6335 -5.2671 -0.0008 -0.0002 0.0004 8.4411 22.6920 43.8038 57.6614 1 2 3 4 5 6 7 8 9 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