Gaussian 09 GINC-KIMIK2069 CBGUSER 000037203 EM64L-G09RevD.01 4-May-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 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,9,11,14,7,8,12,13,10,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:30OOO1NN2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4s5s6;s8;s1s9;s2s11s12;s3s6;s1;s2;s14;s4;s9;s11;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7887.inp" -scrdir="/scratch/" chk=000037203.chk nprocshared=4 mem=3GB #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 000037203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 14 15 15 15 16 16 16 17 17 17 12 15 13 16 14 7 10 18 8 10 10 14 21 8 9 11 12 19 13 20 13 17 22 23 24 25 26 27 28 29 30 1.3652 1.4248 1.3648 1.4252 1.2264 1.3714 1.367 1.0112 1.376 1.3143 1.3704 1.4044 1.0175 1.3922 1.3952 1.4052 1.3987 1.0846 1.4004 1.0857 1.3969 1.5087 1.0946 1.0934 1.0947 1.0935 1.0947 1.0945 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 13 7 7 10 8 10 10 14 4 4 8 5 5 7 7 7 12 4 4 5 8 8 13 1 1 9 2 2 11 3 3 6 1 1 1 22 22 23 2 2 2 25 25 26 14 14 14 28 28 29 1 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 10 18 18 10 14 21 21 8 9 9 7 11 11 12 19 19 5 6 6 13 20 20 9 13 13 11 12 12 6 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.9267 116.9392 107.7857 126.1185 126.0958 105.0434 126.8582 115.6773 117.4644 104.3848 132.2982 123.3171 110.8288 130.0003 119.1709 116.7516 121.5215 121.7269 111.9574 120.3743 127.6684 118.4914 120.6388 120.8698 118.7428 120.0085 121.2484 118.8095 120.1698 121.0207 127.7471 120.5492 111.7036 110.6769 108.2812 110.5294 108.6062 110.061 108.6204 108.2682 110.5267 110.6729 108.6237 108.6191 110.0646 109.7294 109.8467 109.8129 108.9816 109.5321 108.9184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 16 16 13 13 13 10 10 18 18 7 7 18 18 10 10 8 8 14 14 21 21 10 10 21 21 4 4 9 9 4 4 8 8 5 5 7 7 7 7 19 19 8 8 20 20 1 1 9 9 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 12 12 15 15 15 13 13 16 16 16 7 7 7 7 10 10 10 10 8 8 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 9 13 22 23 24 11 12 25 26 27 8 9 8 9 5 6 5 6 7 11 4 6 4 5 4 5 3 17 3 17 5 11 5 11 12 19 12 19 13 20 13 20 1 13 1 13 2 12 2 12 2 11 2 11 28 29 30 28 29 30 -90.2026 89.9955 -60.6214 -179.5575 61.5754 -90.0347 89.9942 -179.5287 61.6096 -60.5872 -0.01 179.9875 -179.9952 0.0023 0.0126 -179.9642 179.9979 0.0211 0.0027 -179.9994 -0.0093 179.9654 179.9748 0.0019 -0.0465 179.9807 -0.002 179.8815 -179.9804 -0.0969 0.0046 -179.9935 -179.9931 0.0087 -179.994 0.0844 0.0031 -179.9186 179.9901 0.0453 -0.0121 -179.9569 -179.8107 -0.0114 0.1109 179.9101 -179.9667 0.0042 -0.022 179.9488 -0.2248 179.8047 179.9784 0.0079 118.5295 -1.26 -121.0236 -61.3636 178.8469 59.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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= 7162 LenP2D= 23473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.34D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00506 0.00700 0.01004 0.01177 0.01313 0.01522 0.01628 0.02058 0.02080 0.02099 0.02120 0.02144 0.02218 0.02276 0.02683 0.02820 0.03477 0.03876 0.04003 0.04659 0.06784 0.07536 0.10204 0.10310 0.10737 0.10801 0.12797 0.14603 0.15232 0.15866 0.15877 0.15984 0.16036 0.16114 0.16121 0.16150 0.16261 0.16307 0.16567 0.19728 0.21502 0.22305 0.23167 0.24101 0.24854 0.25024 0.25315 0.26934 0.27616 0.31221 0.32231 0.33135 0.34192 0.34270 0.34282 0.34361 0.34439 0.34451 0.34483 0.34781 0.34957 0.35358 0.35599 0.36655 0.37571 0.41124 0.41454 0.42070 0.43275 0.44489 0.45314 0.45431 0.45675 0.46173 0.47122 0.47668 0.48713 0.52035 0.52489 0.56703 0.59219 0.64084 0.78019 RFO step: Lambda=-9.76607142D-09. 1 2 0.00050841 0.00000024 0.00000027 0.00000017 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 A50 A51 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 2.67641 2.80113 2.68179 2.79914 2.40678 2.65274 2.62841 1.93885 2.67425 2.53974 2.65086 2.63307 1.93180 2.72121 2.65939 2.66933 2.66269 2.06613 2.65802 2.06513 2.71816 2.86970 2.08721 2.08031 2.09170 2.08050 2.09177 2.08852 2.08567 2.08546 2.08420 1.99762 1.99011 1.85743 2.29879 2.12697 1.81090 2.18648 1.99198 2.10472 1.83304 2.31424 2.13583 1.92758 2.26366 2.09184 2.04348 2.15839 2.08127 1.99584 2.13969 2.14766 2.06401 2.12572 2.09340 2.05532 2.11146 2.11555 2.06495 2.10270 2.11492 2.12187 2.13835 2.02297 1.93321 1.83999 1.92020 1.93142 1.91948 1.91823 1.84160 1.92184 1.93433 1.91774 1.92862 1.91850 1.90422 1.90371 1.98233 1.86928 1.90037 1.90062 -2.02786 1.15753 -1.01922 -3.10909 1.10669 -1.97243 1.20644 -3.12378 1.09083 -1.03570 -0.00180 3.12665 3.14048 -0.01425 0.00141 -3.14055 -3.14079 0.00044 -0.00087 3.12498 -0.00033 -3.14155 -0.00281 3.13839 3.14064 -0.00135 0.00232 -3.14045 -3.14124 -0.00082 0.00170 -3.12593 -3.12844 0.02712 -3.13775 -0.00663 -0.01118 3.11993 -3.13358 -0.00310 -0.00900 3.12149 -3.11944 -0.02175 0.03215 3.12984 -3.12747 -0.02343 0.02502 3.12906 -0.04360 3.13636 -3.13987 0.04008 1.02843 -1.00807 -3.13138 -2.11198 2.13471 0.01139 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00010 -0.00007 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00003 -0.00003 0.00004 -0.00006 0.00004 -0.00048 -0.00040 0.00057 0.00057 0.00059 0.00030 0.00025 0.00062 0.00060 0.00058 0.00006 -0.00006 -0.00022 -0.00034 -0.00003 -0.00004 0.00022 0.00021 0.00006 0.00005 -0.00002 -0.00001 -0.00019 -0.00020 0.00002 0.00001 0.00000 -0.00011 -0.00022 -0.00033 -0.00008 -0.00007 0.00003 0.00004 0.00011 0.00006 -0.00004 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00001 0.00013 0.00005 -0.00008 -0.00002 -0.00008 -0.00003 0.00000 -0.00006 0.00008 0.00002 0.00076 0.00071 0.00065 0.00087 0.00081 0.00076 -0.00004 0.00002 0.00006 0.00003 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00009 0.00001 -0.00006 0.00005 0.00001 -0.00002 -0.00006 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00009 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00005 0.00005 0.00000 -0.00011 -0.00005 0.00012 0.00011 0.00011 0.00041 0.00041 0.00006 0.00005 0.00005 0.00004 0.00000 0.00001 -0.00003 -0.00007 -0.00007 -0.00005 -0.00004 -0.00005 0.00002 0.00007 0.00007 0.00013 0.00014 0.00001 0.00002 -0.00014 -0.00007 -0.00002 0.00006 0.00001 -0.00005 0.00004 -0.00002 0.00003 0.00011 -0.00001 0.00007 -0.00007 -0.00001 0.00001 0.00006 0.00011 0.00005 0.00003 -0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00012 -0.00012 -0.00006 -0.00006 0.00001 0.00008 0.00009 -0.00007 0.00001 0.00002 -0.00008 0.00001 0.00008 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00012 -0.00017 -0.00001 -0.00005 0.00005 0.00001 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00009 -0.00012 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00004 0.00000 0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00059 -0.00046 0.00069 0.00068 0.00071 0.00071 0.00065 0.00068 0.00066 0.00063 0.00010 -0.00006 -0.00021 -0.00037 -0.00010 -0.00011 0.00017 0.00016 0.00001 0.00007 0.00006 0.00006 -0.00006 -0.00007 0.00003 0.00003 -0.00014 -0.00018 -0.00024 -0.00027 -0.00007 -0.00012 0.00007 0.00002 0.00014 0.00017 -0.00005 -0.00002 -0.00006 0.00000 0.00000 0.00006 0.00019 0.00006 0.00016 0.00003 -0.00004 0.00001 -0.00010 -0.00005 -0.00012 -0.00018 0.00002 -0.00004 0.00077 0.00079 0.00074 0.00080 0.00082 0.00077 2.67633 2.80114 2.68187 2.79918 2.40679 2.65271 2.62841 1.93884 2.67422 2.53973 2.65084 2.63307 1.93180 2.72122 2.65941 2.66934 2.66269 2.06613 2.65799 2.06513 2.71819 2.86969 2.08720 2.08030 2.09170 2.08050 2.09176 2.08853 2.08568 2.08545 2.08420 1.99774 1.98994 1.85742 2.29874 2.12702 1.81092 2.18649 1.99194 2.10476 1.83305 2.31424 2.13582 1.92756 2.26368 2.09185 2.04351 2.15838 2.08125 1.99583 2.13967 2.14768 2.06400 2.12569 2.09344 2.05531 2.11150 2.11551 2.06504 2.10258 2.11495 2.12188 2.13835 2.02296 1.93319 1.83998 1.92016 1.93145 1.91952 1.91823 1.84163 1.92183 1.93431 1.91776 1.92857 1.91855 1.90423 1.90370 1.98232 1.86927 1.90036 1.90067 -2.02845 1.15707 -1.01853 -3.10841 1.10740 -1.97173 1.20709 -3.12310 1.09148 -1.03508 -0.00170 3.12659 3.14027 -0.01462 0.00130 -3.14066 -3.14062 0.00060 -0.00086 3.12505 -0.00027 -3.14149 -0.00286 3.13832 3.14067 -0.00132 0.00217 -3.14062 -3.14148 -0.00109 0.00163 -3.12605 -3.12837 0.02714 -3.13761 -0.00646 -0.01123 3.11992 -3.13364 -0.00310 -0.00899 3.12155 -3.11925 -0.02170 0.03231 3.12986 -3.12751 -0.02342 0.02492 3.12901 -0.04372 3.13618 -3.13986 0.04004 1.02920 -1.00728 -3.13064 -2.11117 2.13553 0.01217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.002334 0.000508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177793e-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 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 14 15 15 15 16 16 16 17 17 17 12 15 13 16 14 7 10 18 8 10 10 14 21 8 9 11 12 19 13 20 13 17 22 23 24 25 26 27 28 29 30 1.4163 1.4823 1.4191 1.4812 1.2736 1.4038 1.3909 1.026 1.4152 1.344 1.4028 1.3934 1.0223 1.44 1.4073 1.4125 1.409 1.0934 1.4066 1.0928 1.4384 1.5186 1.1045 1.1009 1.1069 1.101 1.1069 1.1052 1.1037 1.1036 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 13 7 7 10 8 10 10 14 4 4 8 5 5 7 7 7 12 4 4 5 8 8 13 1 1 9 2 2 11 3 3 6 1 1 1 22 22 23 2 2 2 25 25 26 14 14 14 28 28 29 1 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 10 18 18 10 14 21 21 8 9 9 7 11 11 12 19 19 5 6 6 13 20 20 9 13 13 11 12 12 6 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.4552 114.0247 106.4227 131.7109 121.8664 103.757 125.276 114.1322 120.5917 105.0253 132.5964 122.3741 110.4419 129.6983 119.8539 117.0829 123.6665 119.248 114.353 122.5953 123.0517 118.2589 121.7949 119.9431 117.7613 120.9778 121.2121 118.3128 120.4761 121.1758 121.574 122.5183 115.9076 110.7646 105.4235 110.0193 110.6623 109.9783 109.9067 105.5158 110.1136 110.8292 109.8786 110.5015 109.9219 109.104 109.0743 113.5791 107.1018 108.8835 108.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 16 16 13 13 13 10 10 18 18 7 7 18 18 10 10 8 8 14 14 21 21 10 10 21 21 4 4 9 9 4 4 8 8 5 5 7 7 7 7 19 19 8 8 20 20 1 1 9 9 3 3 3 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 12 12 15 15 15 13 13 16 16 16 7 7 7 7 10 10 10 10 8 8 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 9 13 22 23 24 11 12 25 26 27 8 9 8 9 5 6 5 6 7 11 4 6 4 5 4 5 3 17 3 17 5 11 5 11 12 19 12 19 13 20 13 20 1 13 1 13 2 12 2 12 2 11 2 11 28 29 30 28 29 -116.1878 66.3216 -58.3972 -178.1378 63.4088 -113.012 69.1241 -178.9793 62.4999 -59.3415 -0.103 179.1441 179.9362 -0.8167 0.0806 -179.9405 -179.9539 0.025 -0.0501 179.0479 -0.0187 -179.9976 -0.1607 179.8164 179.9455 -0.0774 0.1328 -179.9344 -179.9798 -0.047 0.0975 -179.1024 -179.2463 1.5539 -179.7796 -0.3802 -0.6406 178.7589 -179.5409 -0.1774 -0.5154 178.8481 -178.7308 -1.2465 1.842 179.3264 -179.1908 -1.3425 1.4335 179.2818 -2.4979 179.7001 -179.9014 2.2965 58.9247 -57.7583 -179.4151 -121.0074 122.3096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,9,11,14,7,8,12,13,10,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:30OOO1NN2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4s5s6;s8;s1s9;s2s11s12;s3s6;s1;s2;s14;s4;s9;s11;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765524 0.000000 8.478736 7.695846 0.000000 4.892212 5.455200 4.335587 0.000000 5.514164 4.892685 2.973273 2.222578 0.000000 7.140837 7.135320 2.363325 2.375147 2.409716 0.000000 3.628655 4.116545 5.049409 1.371384 2.279035 3.512214 0.000000 4.155994 3.654131 4.348346 2.183471 1.376020 3.481397 1.392199 0.000000 2.378349 3.678342 6.441933 2.530348 3.608776 4.843191 1.395211 2.453294 0.000000 5.823086 5.781373 2.979902 1.367036 1.314315 1.370400 2.212415 2.135336 3.589923 0.000000 3.677325 2.380242 5.333558 3.517873 2.520636 4.832084 2.412407 1.405158 2.844100 3.516900 0.000000 1.365214 2.393724 7.118303 3.716393 4.150664 5.864752 2.379005 2.790792 1.398669 4.521711 2.434833 0.000000 2.392181 1.364753 6.654909 4.094036 3.737425 5.862391 2.751792 2.410980 2.436084 4.495582 1.400369 1.396860 0.000000 8.282285 7.909511 1.226442 3.706433 3.017121 1.404391 4.692039 4.329663 6.071451 2.481768 5.534002 6.956805 6.735179 0.000000 1.424843 3.384310 9.212955 5.626857 6.291010 7.860947 4.432550 4.968532 3.213641 6.574212 4.475849 2.378186 3.227351 9.005956 0.000000 3.385104 1.425152 8.319937 6.231009 5.619033 7.852614 4.929063 4.453724 4.476242 6.526487 3.214382 3.229475 2.378221 8.580436 4.250484 0.000000 9.549469 9.368328 2.379341 4.759721 4.483000 2.411543 5.921686 5.746465 7.252904 3.740804 7.003205 8.261459 8.157106 1.508691 10.247794 10.036523 0.000000 5.270989 6.232883 4.919454 1.011207 3.188849 2.680707 2.130281 3.168660 2.914359 2.126058 4.455762 4.256904 4.870148 4.084844 5.941129 6.994578 4.867870 0.000000 2.639825 4.565178 7.115012 2.886564 4.446746 5.259199 2.169134 3.434465 1.084564 4.156494 3.928625 2.174394 3.425796 6.586604 3.309641 5.296925 7.620611 2.891560 0.000000 4.557484 2.628390 5.270542 4.352543 2.845484 5.255124 3.402274 2.169834 3.929799 4.057887 1.085706 3.420601 2.167944 5.706190 5.289269 3.296924 7.212169 5.336931 5.014330 0.000000 7.408228 7.745859 3.224041 2.516241 3.265995 1.017506 3.841114 4.138747 5.040786 2.030197 5.535648 6.216556 6.422064 2.079835 8.094405 8.473130 2.482240 2.412459 5.250434 6.078916 0.000000 2.080807 2.952871 9.151239 5.952653 6.269826 8.032897 4.710143 4.970558 3.702501 6.725973 4.271257 2.685181 3.070814 9.069962 1.094607 3.994632 10.375169 6.398641 4.038881 4.920382 8.374196 0.000000 2.050148 4.072374 10.263131 6.584465 7.325258 8.866480 5.408941 5.986756 4.113905 7.586055 5.447372 3.283318 4.126884 10.038503 1.093409 4.697623 11.263570 6.829491 4.050851 6.226616 9.059245 1.776922 0.000000 2.079076 4.163290 9.033572 5.270757 6.210749 7.512098 4.246427 4.983679 3.057574 6.308953 4.769282 2.689770 3.716307 8.713451 1.094708 5.153589 9.863433 5.450503 2.924793 5.666006 7.642527 1.794050 1.777161 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13214 0.85961 0.92913 0.88831 1.07290 1.29936 1.11928 0.23674 0.40454 0.33024 1.13214 0.85961 0.92923 0.88815 1.15714 1.21051 1.12385 0.29999 0.33270 0.33800 1.13251 0.85917 0.98013 0.83990 1.34165 1.05471 0.99191 0.41511 0.19918 0.34533 1.15904 0.83112 0.82761 0.70808 0.98948 1.00490 1.17347 0.12321 0.18842 0.45805 1.15966 0.83035 0.88079 0.73833 0.94684 1.09116 0.92397 -0.04140 0.18118 0.28073 1.15908 0.83118 0.82659 0.69847 0.97515 0.99896 1.17976 0.10407 0.13196 0.47026 1.17422 0.81391 0.75987 0.26808 0.86752 0.92114 0.85849 -0.13470 -0.06773 0.19103 1.17423 0.81388 0.76152 0.37047 0.88773 0.91692 0.84371 -0.08137 0.09649 0.21574 1.17424 0.81408 0.74033 0.53598 0.90422 0.93429 0.82855 0.09009 0.22809 0.26166 1.17420 0.81426 0.77710 0.15428 0.85678 0.87807 0.87624 -0.07086 0.20241 0.18012 1.17431 0.81401 0.74823 0.55489 0.91007 0.94460 0.78827 0.08521 0.21577 0.23668 1.17432 0.81389 0.76656 0.30379 0.80378 0.92717 0.85102 -0.04342 -0.02996 0.19642 1.17431 0.81391 0.76539 0.29794 0.84964 0.88623 0.84956 -0.01357 -0.05167 0.20154 1.17450 0.81418 0.79273 0.21728 0.89152 0.86045 0.74837 0.09631 0.05498 0.14851 1.17431 0.81432 0.74862 0.66965 0.92814 0.93937 0.79209 0.17652 0.17575 0.11266 1.17431 0.81432 0.74851 0.66999 0.94237 0.91770 0.79951 0.18160 0.16614 0.11671 1.17415 0.81425 0.72741 0.71337 0.89223 0.93918 0.92957 0.17717 0.25503 0.19689 0.49589 0.20502 0.51587 0.23097 0.51240 0.21579 0.49926 0.19076 0.51684 0.24520 0.51773 0.25247 0.51975 0.27201 0.51776 0.25284 0.51899 0.26472 0.51752 0.25098 0.51047 0.25476 0.50704 0.21884 0.51077 0.25686 1.2849 6.9740 -1.5583 7.2606 -85.1299 -89.9561 -100.2308 21.7464 -5.6061 4.2040 6.6424 1.8162 -8.4585 21.7464 -5.6061 4.2040 51.8420 20.9420 1.5598 -21.6967 70.9759 -9.1136 2.9608 -0.7702 -9.6657 -19.8498 -5556.8212 -910.0160 -219.3564 219.4591 -84.2688 60.2455 -14.2517 6.2581 -12.7603 -1162.8813 -1063.5158 -204.8885 91.5797 -3.8614 -6.0757 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,9,11,14,7,8,12,13,10,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:30OOO1NN2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4s5s6;s8;s1s9;s2s11s12;s3s6;s1;s2;s14;s4;s9;s11;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887627 0.000000 7.471171 8.286942 0.000000 4.980348 5.582450 2.706349 0.000000 5.631278 4.979787 4.213319 2.298370 0.000000 7.276430 7.244213 2.328500 2.450408 2.414645 0.000000 3.690747 4.214454 4.099556 1.403768 2.345147 3.586304 0.000000 4.236324 3.710984 4.802042 2.256606 1.415152 3.533414 1.440003 0.000000 2.418750 3.773376 5.070818 2.573946 3.680633 4.940161 1.407290 2.494841 0.000000 5.910370 5.874024 2.870981 1.390892 1.343975 1.402776 2.238117 2.171058 3.629993 0.000000 3.772163 2.426076 6.205959 3.598046 2.559610 4.883074 2.468599 1.412547 2.897096 3.560386 0.000000 1.416297 2.480628 6.394385 3.771993 4.217425 5.952636 2.402377 2.820131 1.409037 4.565272 2.478317 0.000000 2.484343 1.419143 6.872812 4.166966 3.783283 5.928778 2.795354 2.419727 2.480906 4.537685 1.406565 1.438389 0.000000 7.934748 8.308940 1.273613 2.956943 3.711066 1.393362 4.319711 4.638135 5.520909 2.483311 6.039460 6.717334 6.934778 0.000000 1.482292 3.087498 8.413107 5.934018 6.424279 8.155322 4.649906 5.044751 3.475075 6.793225 4.412845 2.437474 3.111178 8.849373 0.000000 3.127422 1.481244 9.029787 6.363444 5.898724 8.094417 5.008421 4.640860 4.416482 6.733464 3.450513 3.121511 2.433043 9.111460 3.567701 0.000000 9.444300 9.685208 2.451037 4.463953 4.875481 2.469116 5.804317 5.978654 7.034006 3.811238 7.346785 8.206486 8.340836 1.518580 10.342198 10.497917 0.000000 5.446470 6.430982 2.024741 1.025997 3.252095 2.706105 2.222579 3.271345 3.050936 2.119917 4.579666 4.397954 5.012925 2.691477 6.416158 7.150029 4.190421 0.000000 2.620322 4.643682 5.062678 2.966084 4.554260 5.416361 2.209483 3.503301 1.093351 4.240102 3.989940 2.164768 3.463964 5.744766 3.657787 5.148366 7.257973 3.082140 0.000000 4.651536 2.642614 6.923272 4.450450 2.896676 5.311206 3.472739 2.194580 3.989721 4.122968 1.092817 3.466073 2.169597 6.583999 5.146691 3.637903 7.768776 5.465341 5.082345 0.000000 7.919925 7.540436 3.243499 3.321875 2.561047 1.022266 4.276606 3.899028 5.674508 2.045820 5.120194 6.545988 6.314613 2.106246 8.753818 8.415421 2.622531 3.702829 6.261658 5.343684 0.000000 2.139624 2.401266 8.864863 6.274967 6.366832 8.320795 4.927695 5.005178 3.961559 6.941190 4.114455 2.717684 2.841244 9.157772 1.104505 3.036751 10.617367 6.893815 4.393111 4.648698 8.807438 0.000000 2.068094 3.877286 9.243208 6.836047 7.451928 9.128866 5.580600 6.059819 4.306714 7.772775 5.421111 3.331555 4.066881 9.760279 1.100851 4.022821 11.266637 7.238827 4.299492 6.136603 9.763172 1.813805 0.000000 2.132071 3.761867 8.040763 5.705868 6.354069 7.904450 4.548927 5.060138 3.439326 6.603332 4.637344 2.744779 3.527731 8.518087 1.106879 4.505314 9.990682 6.109741 3.507114 5.423682 8.536791 1.811221 1.807439 0.000000 3.910190 2.068492 10.077181 7.394007 6.800652 9.067049 6.028166 5.578539 5.425701 7.712166 4.291687 4.075157 3.330805 10.126175 4.013279 1.100952 11.496035 8.198503 6.136451 4.291507 9.335627 3.290372 4.320133 4.982197 0.000000 3.811504 2.132371 8.855711 6.267633 5.631626 7.804008 5.010497 4.512590 4.638807 6.506020 3.391259 3.540466 2.732813 8.853853 4.511402 1.106914 10.181483 7.081734 5.430265 3.454189 8.060667 4.063404 5.001880 5.399757 1.807239 0.000000 2.461561 2.140039 8.941018 6.326783 6.261186 8.285761 4.974525 4.925521 4.123456 6.909717 3.941141 2.860873 2.719192 9.174025 3.069325 1.105197 10.613785 6.994870 4.655685 4.376975 8.726157 2.845348 3.329646 4.095942 1.812693 1.811190 0.000000 9.910045 10.275852 2.767887 4.983332 5.553241 3.193472 6.337463 6.599820 7.503436 4.458124 7.974122 8.714149 8.921031 2.149720 10.711804 11.170938 1.103688 4.604074 7.646703 8.429064 3.389545 11.022225 11.631491 10.255089 12.158910 10.938417 11.260305 0.000000 9.911961 10.276883 2.760345 4.984787 5.561114 3.200976 6.340227 6.605546 7.508175 4.463837 7.976415 8.719888 8.920908 2.149256 10.912389 10.971699 1.103579 4.602135 7.653991 8.429021 3.401406 11.241042 11.788787 10.614071 12.000234 10.592619 11.031550 1.775493 0.000000 9.838586 9.758278 3.367353 4.915054 4.803959 2.580005 6.149392 6.064250 7.470880 3.980583 7.355658 8.529354 8.478902 2.205094 10.706637 10.598488 1.102913 4.850821 7.834271 7.626006 2.283953 10.874472 11.677323 10.394261 11.554021 10.227289 10.824707 1.795124 1.795194 0.000000 1.3954702 0.1989920 0.1796197 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= 188 188 188 188 188 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 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 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= 7109 LenP2D= 23380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.84D-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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.485132620039 -815.132295076630 0.352837543410 -815.672875441239 -0.540580364609 -815.763853269997 -0.090977828758 -815.820633208552 -0.056779938555 -815.826643536168 -0.006010327616 -815.827848040850 -0.001204504683 -815.827939031023 -0.000090990173 -815.827949572229 -0.000010541206 -815.827951298389 -0.000001726160 -815.827943639305 0.000007659084 -815.827943767611 -0.000000128306 -815.827943839588 -0.000000071977 -815.827943959575 -0.000000119987 -815.827943972271 -0.000000012697 -815.827943972645 -0.000000000373 -815.827943972697 -0.000000000052 -815.827943972701 -0.000000000004 -815.827943973 18 8.134968797488e+02 -4.251508104776e+03 1.449829279190e+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= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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. 5.05504153e-01 2.74378371e+00 -6.13090224e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025949193 0.003713269 -0.030096769 -0.024141825 -0.008944861 0.031123818 -0.016485871 -0.036892656 0.008137924 0.008881754 0.040790980 -0.009308788 0.016918576 -0.032979605 0.007579715 0.009881417 0.004080944 -0.000855944 -0.023570906 0.021769984 -0.005394114 -0.021199216 -0.028169166 0.006902509 0.007579893 0.004463759 0.000001618 0.005723843 -0.012661479 0.002791454 0.005779856 -0.003443741 -0.000173296 0.015255785 0.017968751 0.000405728 0.025463005 -0.013796556 -0.001620523 0.018717684 0.022098869 -0.004799256 -0.008781664 0.003624422 0.013627709 -0.007592422 -0.006222657 -0.012986029 0.004512249 0.005073788 -0.000855577 -0.000581197 0.006650271 -0.001535616 -0.005075776 0.005891067 -0.001452009 -0.000426653 -0.005242715 0.001330168 0.005239991 0.001756714 -0.000403699 -0.000289030 -0.005005015 0.007541171 -0.004428499 0.001174286 -0.003844210 0.004867263 0.006980589 0.005950372 -0.003713652 -0.002201830 0.004048808 0.006092503 -0.005356535 -0.005942496 -0.002045321 0.004890395 -0.007698030 0.004143123 0.005005015 -0.006609829 0.001170900 -0.002658104 0.000555120 0.004053382 0.007641816 0.003580071 0.040790980 0.012745291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.876244928988 -815.876256185362 -0.000011256374 -815.876256134328 0.000000051034 -815.876256206700 -0.000000072372 -815.876256212507 -0.000000005806 -815.876256213413 -0.000000000906 -815.876256213551 -0.000000000138 -815.876256213535 0.000000000016 -815.876256213574 -0.000000000039 -815.876256214 9 8.121572205192e+02 -4.228334875078e+03 1.439019123586e+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= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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 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 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-0.03368 0.20899 1.17441 0.81396 0.76190 0.35196 0.81597 0.87715 0.84635 -0.03724 -0.04444 0.21157 1.17458 0.81417 0.79427 0.23982 0.91125 0.82304 0.73269 0.04101 0.05629 0.15776 1.17438 0.81431 0.74688 0.69528 0.87892 0.96522 0.78085 0.16651 0.19498 0.11115 1.17438 0.81431 0.74667 0.69390 0.86979 0.96774 0.78733 0.16201 0.19689 0.11495 1.17418 0.81433 0.72612 0.71831 0.86204 0.93805 0.94355 0.14559 0.21631 0.23758 0.46575 0.16068 0.50928 0.22892 0.50878 0.22147 0.48582 0.17021 0.50887 0.23424 0.51428 0.25886 0.51290 0.26777 0.51434 0.25853 0.51278 0.26644 0.50969 0.23943 0.50249 0.23528 0.50250 0.23505 0.51019 0.26620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.305120 -0.305417 -0.287295 -0.462453 -0.083679 -0.380102 0.367331 0.019163 -0.499751 0.132521 -0.496012 0.250538 0.228407 0.255115 -0.528470 -0.527990 -0.776052 0.373576 0.261801 0.269746 0.343969 0.256891 0.226864 0.219332 0.227130 0.220778 0.250887 0.262228 0.262455 0.223611 0.00000 8.66766943e-01 -1.33366097e-02 -5.09499906e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2031 -0.0339 -0.1295 2.2072 -66.5554 -107.7779 -96.6850 -5.4117 -2.4255 3.0721 23.7840 -17.4384 -6.3456 -5.4117 -2.4255 3.0721 97.0105 -44.3072 11.8547 -13.1238 -45.0713 -9.3879 -16.2075 -11.5238 0.6925 -18.6315 -5021.9392 -927.0345 -337.2194 -413.7059 -21.4994 -426.5736 -117.2708 45.0617 -116.4706 -1329.1307 -1029.9093 -203.1218 7.9148 8.4025 -109.3242 0 -815.8762562 2.287E-9 1.058E-5 17.6828469,-12.9650546,-4.7177923,-4.0234999,-1.8032664,2.2840298 C01 [X(C11H13N3O3)] 0.8667669 -0.0133366 -0.05095 @ 0.000035750 -0.000014115 -0.000001895 -0.000017636 -0.000005197 0.000019478 -0.000001252 0.000010133 -0.000001739 0.000016080 -0.000013744 0.000008823 -0.000016568 0.000008207 0.000004249 0.000001152 0.000012081 -0.000001305 0.000011732 0.000014250 -0.000017585 0.000019860 -0.000010536 -0.000000264 -0.000005642 -0.000009948 0.000001707 0.000003850 0.000003063 0.000007001 -0.000016853 0.000006408 -0.000001295 -0.000038072 0.000029858 0.000007411 0.000034123 -0.000013122 -0.000009235 -0.000001220 -0.000013112 -0.000003789 -0.000011529 -0.000003700 -0.000005108 0.000005336 -0.000000785 -0.000010743 -0.000005417 -0.000009203 -0.000002611 -0.000012889 -0.000002238 -0.000002309 -0.000002044 0.000001405 -0.000003686 0.000006162 -0.000002067 0.000003755 -0.000006225 -0.000001605 0.000000475 0.000002239 -0.000000785 -0.000002609 -0.000000808 -0.000001865 -0.000003758 -0.000000321 0.000004824 -0.000001591 -0.000000777 -0.000001206 0.000002087 0.000001813 -0.000005796 0.000001606 0.000000402 -0.000001259 0.000001170 0.000000851 0.000007839 0.000002289 0.000000281 0.000006440 0.000004453 -0.000002379 0.000005773 0.000005019 222.1359999999999 AuxInfo=1/0/N:17,15,16,9,11,14,7,8,12,13,10,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:30OOO1NN2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4s5s6;s8;s1s9;s2s11s12;s3s6;s1;s2;s14;s4;s9;s11;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000037203 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,9,11,14,7,8,12,13,10,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:30OOO1NN2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4s5s6;s8;s1s9;s2s11s12;s3s6;s1;s2;s14;s4;s9;s11;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5226.inp" -scrdir="/scratch/" chk=000037203-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 000037203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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| 0.000145 0.000042 0.014281 0.005166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.683972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.2823093131 196 460 196 62 62 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,9,11,14,7,8,12,13,10,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:30OOO1NN2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4s5s6;s8;s1s9;s2s11s12;s3s6;s1;s2;s14;s4;s9;s11;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887627 0.000000 7.471171 8.286941 0.000000 4.980348 5.582450 2.706349 0.000000 5.631278 4.979787 4.213319 2.298370 0.000000 7.276430 7.244213 2.328499 2.450407 2.414645 0.000000 3.690747 4.214454 4.099555 1.403768 2.345147 3.586303 0.000000 4.236323 3.710983 4.802042 2.256605 1.415152 3.533414 1.440003 0.000000 2.418750 3.773376 5.070817 2.573945 3.680633 4.940161 1.407290 2.494840 0.000000 5.910370 5.874025 2.870981 1.390893 1.343974 1.402776 2.238118 2.171059 3.629993 0.000000 3.772163 2.426076 6.205959 3.598046 2.559611 4.883074 2.468599 1.412547 2.897096 3.560386 0.000000 1.416296 2.480629 6.394384 3.771992 4.217426 5.952636 2.402377 2.820131 1.409037 4.565272 2.478317 0.000000 2.484343 1.419143 6.872812 4.166966 3.783284 5.928778 2.795355 2.419727 2.480906 4.537685 1.406565 1.438389 0.000000 7.934748 8.308940 1.273613 2.956943 3.711066 1.393362 4.319711 4.638136 5.520909 2.483311 6.039460 6.717334 6.934779 0.000000 1.482292 3.087498 8.413107 5.934017 6.424280 8.155322 4.649906 5.044750 3.475075 6.793225 4.412845 2.437474 3.111177 8.849373 0.000000 3.127422 1.481243 9.029786 6.363444 5.898724 8.094417 5.008420 4.640859 4.416481 6.733463 3.450513 3.121511 2.433043 9.111460 3.567701 0.000000 9.444300 9.685209 2.451037 4.463954 4.875481 2.469116 5.804317 5.978654 7.034005 3.811238 7.346786 8.206486 8.340836 1.518580 10.342198 10.497917 0.000000 5.446470 6.430983 2.024740 1.025997 3.252094 2.706104 2.222579 3.271345 3.050936 2.119917 4.579666 4.397954 5.012925 2.691476 6.416158 7.150029 4.190420 0.000000 2.620322 4.643682 5.062677 2.966085 4.554261 5.416362 2.209484 3.503301 1.093351 4.240103 3.989941 2.164768 3.463964 5.744767 3.657786 5.148366 7.257974 3.082141 0.000000 4.651536 2.642614 6.923271 4.450449 2.896676 5.311206 3.472739 2.194580 3.989721 4.122967 1.092817 3.466073 2.169597 6.583998 5.146691 3.637903 7.768776 5.465341 5.082345 0.000000 7.919924 7.540436 3.243499 3.321875 2.561046 1.022266 4.276606 3.899028 5.674507 2.045820 5.120194 6.545988 6.314613 2.106246 8.753818 8.415421 2.622532 3.702829 6.261658 5.343683 0.000000 2.139624 2.401266 8.864863 6.274967 6.366833 8.320796 4.927696 5.005178 3.961560 6.941190 4.114456 2.717685 2.841244 9.157773 1.104506 3.036750 10.617368 6.893816 4.393111 4.648698 8.807438 0.000000 2.068094 3.877285 9.243208 6.836047 7.451928 9.128866 5.580601 6.059819 4.306715 7.772776 5.421111 3.331556 4.066880 9.760280 1.100851 4.022820 11.266637 7.238828 4.299492 6.136603 9.763172 1.813804 0.000000 2.132071 3.761867 8.040762 5.705869 6.354070 7.904450 4.548927 5.060138 3.439326 6.603333 4.637344 2.744780 3.527731 8.518087 1.106880 4.505314 9.990683 6.109742 3.507114 5.423683 8.536791 1.811221 1.807440 0.000000 3.910190 2.068492 10.077181 7.394007 6.800653 9.067050 6.028166 5.578539 5.425701 7.712166 4.291687 4.075157 3.330805 10.126175 4.013279 1.100952 11.496035 8.198503 6.136451 4.291507 9.335627 3.290372 4.320132 4.982198 0.000000 3.811504 2.132372 8.855711 6.267633 5.631627 7.804009 5.010497 4.512591 4.638807 6.506021 3.391260 3.540466 2.732813 8.853854 4.511402 1.106914 10.181483 7.081734 5.430265 3.454190 8.060667 4.063403 5.001879 5.399757 1.807239 0.000000 2.461561 2.140040 8.941017 6.326783 6.261187 8.285761 4.974525 4.925521 4.123457 6.909717 3.941141 2.860873 2.719192 9.174025 3.069325 1.105197 10.613786 6.994871 4.655685 4.376976 8.726157 2.845348 3.329646 4.095943 1.812693 1.811190 0.000000 9.910045 10.275852 2.767887 4.983333 5.553240 3.193471 6.337463 6.599820 7.503436 4.458124 7.974122 8.714148 8.921031 2.149720 10.711804 11.170938 1.103688 4.604074 7.646703 8.429064 3.389545 11.022226 11.631491 10.255089 12.158910 10.938417 11.260305 0.000000 9.911961 10.276883 2.760345 4.984787 5.561113 3.200976 6.340226 6.605546 7.508174 4.463836 7.976415 8.719887 8.920908 2.149255 10.912389 10.971698 1.103578 4.602134 7.653991 8.429020 3.401406 11.241043 11.788787 10.614070 12.000234 10.592619 11.031550 1.775492 0.000000 9.838585 9.758278 3.367353 4.915054 4.803958 2.580005 6.149392 6.064250 7.470879 3.980582 7.355658 8.529354 8.478902 2.205094 10.706637 10.598487 1.102913 4.850820 7.834271 7.626006 2.283953 10.874473 11.677322 10.394261 11.554021 10.227289 10.824706 1.795124 1.795194 0.000000 C11H13N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,9,11,14,7,8,12,13,10,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:30OOO1NN2NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s7;s4s5s6;s8;s1s9;s2s11s12;s3s6;s1;s2;s14;s4;s9;s11;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3954704 0.1989920 0.1796197 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= 7109 LenP2D= 23380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.84D-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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.582120835363 -815.482636094313 0.099484741051 -815.780014328044 -0.297378233732 -815.821415552901 -0.041401224857 -815.868474942113 -0.047059389212 -815.875150103101 -0.006675160989 -815.876217952681 -0.001067849580 -815.876272061348 -0.000054108667 -815.876285306223 -0.000013244875 -815.876295552006 -0.000010245783 -815.876295547055 0.000000004952 -815.876295767997 -0.000000220942 -815.876295825768 -0.000000057771 -815.876295851990 -0.000000026223 -815.876295853086 -0.000000001095 -815.876295853147 -0.000000000061 -815.876295853148 -0.000000000001 -815.876295853144 0.000000000004 -815.876295853 18 8.121569900038e+02 -4.228334472558e+03 1.439018877388e+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=190202057. 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= 8.93D-15 1.08D-09 XBig12= 6.24D+02 1.92D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 1.69D+02 2.88D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 6.55D-01 7.63D-02. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 4.10D-04 2.20D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 5.69D-08 3.71D-05. 11 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 5.93D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 1.24D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.193 -1.483 141.075 -0.551 6.729 81.230 458.051 -15.169 310.235 -4.611 37.688 132.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1596.400S Thu May 4 14:51:38 2017 -18.77632 -18.77346 -18.76245 -14.06982 -14.05091 -13.99357 -10.03384 -10.00987 -9.95812 -9.95464 -9.94799 -9.93503 -9.93410 -9.93203 -9.92351 -9.91140 -9.90368 -0.98219 -0.95742 -0.94627 -0.93664 -0.87560 -0.81206 -0.76754 -0.70822 -0.68335 -0.66929 -0.62785 -0.62040 -0.58755 -0.56842 -0.56383 -0.53118 -0.50765 -0.47534 -0.46284 -0.44705 -0.43344 -0.43151 -0.42502 -0.40831 -0.39925 -0.39484 -0.39242 -0.38861 -0.38161 -0.37212 -0.37113 -0.36760 -0.34908 -0.34352 -0.31604 -0.29649 -0.29043 -0.27326 -0.25709 -0.23625 -0.23430 -0.23026 -0.21390 -0.19571 -0.18517 -0.06940 -0.03092 -0.01513 0.02493 0.03648 0.04086 0.06139 0.08665 0.09127 0.09805 0.10738 0.11994 0.12235 0.12856 0.13228 0.14391 0.14816 0.15254 0.15880 0.16460 0.17247 0.17264 0.18103 0.18284 0.18919 0.20195 0.21157 0.22347 0.22920 0.23004 0.23764 0.24480 0.25001 0.25631 0.26002 0.26851 0.28406 0.28960 0.30109 0.30669 0.30881 0.31262 0.32449 0.33896 0.34570 0.35573 0.36247 0.37198 0.37305 0.38983 0.39537 0.41397 0.42514 0.42865 0.43237 0.44248 0.44352 0.45745 0.46803 0.47834 0.49204 0.51432 0.52138 0.53712 0.55181 0.56755 0.59192 0.60414 0.60959 0.61422 0.63129 0.64086 0.65652 0.67634 0.72861 0.74072 0.74861 0.76670 0.76867 0.77702 0.80487 0.82803 0.84096 0.86153 0.87853 0.89601 0.90018 0.92629 0.93467 0.95489 0.96253 0.97011 0.97955 0.99608 1.01489 1.03853 1.04538 1.06766 1.07600 1.09443 1.11460 1.12581 1.13110 1.14094 1.15199 1.18374 1.19385 1.20364 1.21166 1.28705 1.37694 1.39898 1.43879 1.49440 1.63574 1.72488 1.77283 22.29640 22.39493 22.45912 22.52143 22.53507 22.54464 22.58844 22.59242 22.64926 22.69913 22.78122 31.43906 31.49394 31.56569 41.51343 41.55546 41.57539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.305138 -0.305338 -0.287298 -0.462447 -0.083719 -0.380074 0.367457 0.019080 -0.499743 0.132445 -0.495782 0.250599 0.228058 0.255183 -0.528470 -0.527988 -0.776117 0.373595 0.261788 0.269730 0.343957 0.256889 0.226866 0.219328 0.227138 0.220792 0.250887 0.262236 0.262463 0.223623 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 O N N N C C C C C C C C C C C -0.305138 -0.305338 -0.287298 -0.088852 -0.083719 -0.036117 0.367457 0.019080 -0.237955 0.132445 -0.226052 0.250599 0.228058 0.255183 0.174613 0.170828 -0.027794 0.00000 -8.58190759e-01 -1.32307737e-01 -1.18497261e-02 2.80193235e+02 -1.48318436e+00 1.41075027e+02 -5.50640214e-01 6.72865635e+00 8.12299718e+01 -4.7584 -0.0005 -0.0005 -0.0001 1.3158 8.5072 36.9558 49.1001 72.0818 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 36.8714 49.0983 72.0799 81.9867 99.7327 106.1138 123.0636 143.2710 163.2842 173.0579 207.2864 236.3762 263.3882 289.9311 317.7609 327.3789 377.1330 387.3837 431.2589 443.2857 465.8930 499.2517 577.2640 583.9243 636.4249 658.3622 700.1676 700.9286 727.9052 748.7199 751.6109 760.1165 791.4202 843.7866 865.2689 885.6308 920.1610 939.8122 950.5257 986.5002 1017.0184 1041.7793 1085.8783 1111.7984 1113.5634 1135.6609 1151.3745 1157.8763 1179.5763 1209.0285 1215.7745 1240.5252 1302.7821 1361.4042 1390.8739 1395.1364 1413.4739 1425.6447 1448.6021 1448.7332 1456.4651 1459.3265 1468.9692 1470.6001 1478.3232 1481.8381 1486.5314 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0.7162 0.7063 3.3646 3.0747 2.6793 1.3274 1.5406 1.0363 3.4095 0.9180 0.9085 1.2452 1.1379 1.1603 2.2057 1.3337 2.1220 1.7733 9.2813 4.6226 4.1479 1.5421 2.0270 1.5218 2.5223 1.3327 1.3460 1.4662 3.5120 1.4447 1.5006 3.2063 1.3798 6.7119 13.0297 8.9261 12.4245 5.3503 5.3638 5.4970 6.1075 6.1254 6.2066 6.2617 6.3112 6.3255 6.4665 6.5099 7.7377 8.0072 1.6987 0.7656 6.6392 3.2380 10.4603 1.8159 7.6183 3.2719 0.6386 1.5149 6.1035 9.2532 4.0274 5.8157 1.3740 3.2854 5.4138 0.9398 1.9713 6.0146 29.0412 5.6158 6.3027 0.4987 17.2988 73.0059 3.3387 31.3437 6.3261 6.2682 4.3469 23.3261 91.3592 0.5376 30.3434 30.1553 39.6191 20.2566 71.8210 34.6298 1.1592 16.1157 61.0273 34.7974 1.7029 86.7217 6.4665 26.9307 71.4913 11.3759 91.2883 46.6298 3.9789 207.0695 129.6152 7.8264 7.7371 0.4725 110.5370 25.2870 16.9532 6.0349 17.4552 26.3527 3.4669 92.0713 19.1209 384.2357 150.5348 93.6304 54.9548 90.0719 75.9635 10.6857 28.7787 25.8557 5.1883 16.2565 29.7840 27.1706 1.9082 1.4423 177.8317 46.5887 8 8 8 7 7 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