Gaussian 09 GINC-KIMIK2027 CBGUSER 000285479 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,13,17,15,14,12,11,10,8,7,6,5,9,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s4;s7s9;s5;s6;s7;s11;s12s14;s1s3s8;s1;s17;s8;s8;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30405.inp" -scrdir="/scratch/" chk=000285479.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 15 17 17 17 18 18 18 16 17 9 16 5 8 9 6 11 7 12 10 13 16 19 20 10 21 14 22 15 23 24 25 26 15 27 28 18 29 30 31 32 33 1.3617 1.4669 1.217 1.2095 1.4122 1.4793 1.4503 1.4225 1.4222 1.4569 1.4171 1.3572 1.4926 1.5255 1.1302 1.115 1.4507 1.0917 1.381 1.0934 1.3818 1.091 1.1002 1.1006 1.1006 1.4118 1.0916 1.0876 1.5133 1.104 1.1062 1.0966 1.098 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 5 5 8 4 4 6 5 5 7 6 6 10 4 4 4 16 16 19 2 2 4 7 7 9 5 5 14 6 6 15 7 7 7 24 24 25 11 11 15 12 12 14 1 1 3 1 1 1 18 18 29 17 17 17 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 8 9 9 6 11 11 7 12 12 10 13 13 16 19 20 19 20 20 4 10 10 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 3 8 8 18 29 30 29 30 30 31 32 33 32 33 33 118.3734 121.046 122.4156 116.5165 119.0509 121.3238 119.6247 119.6482 118.4443 121.9072 119.8547 119.6791 120.4662 111.8078 108.4695 111.0549 109.1866 109.1235 107.0668 117.5561 126.8441 115.5915 123.3549 122.518 114.1263 120.1589 120.6046 119.2156 121.4091 119.1502 119.4407 112.618 111.4789 111.4879 106.6349 106.635 107.6711 120.6722 119.9595 119.3679 119.683 120.7391 119.5771 123.536 109.5223 126.9164 109.908 108.4448 100.3643 112.8614 113.407 111.0453 111.4372 111.5816 111.2533 107.6654 107.4347 107.2481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 17 17 16 16 16 8 8 9 9 5 5 5 9 9 9 5 5 8 8 4 4 11 11 4 4 6 6 5 5 12 12 5 5 7 7 6 6 13 13 6 6 6 10 10 10 4 4 19 19 20 20 2 2 4 4 5 5 22 22 6 6 23 23 11 11 27 27 1 1 1 29 29 29 30 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 17 17 17 5 5 5 5 8 8 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 8 18 29 30 6 11 6 11 16 19 20 16 19 20 2 10 2 10 7 12 7 12 14 22 14 22 10 13 10 13 15 23 15 23 9 21 9 21 24 25 26 24 25 26 1 3 1 3 1 3 7 21 7 21 15 27 15 27 14 28 14 28 12 28 12 28 31 32 33 31 32 33 31 32 33 1.0282 179.3129 -76.5638 47.2405 163.7169 179.3631 -0.357 1.1277 -178.5924 71.0324 -168.5136 -51.1176 -110.6323 9.8217 127.2177 175.9751 -3.0479 -2.3354 178.6416 1.3663 -178.8111 -178.9088 0.9138 178.8767 -2.7976 -0.8418 177.4839 -1.7921 178.2152 178.3916 -1.601 -0.2774 179.6962 179.541 -0.4854 -0.3117 -179.964 179.6808 0.0286 -178.9534 61.2313 -59.1316 1.0541 -118.7613 120.8758 87.4132 -94.3751 -32.6214 145.5903 -149.3364 28.8752 -176.2743 3.4044 2.6433 -177.678 0.1148 179.8831 -178.2341 1.5342 -0.4445 179.8726 179.582 -0.1009 0.5311 -179.7824 -179.2386 0.448 -171.3617 -50.9704 68.7642 67.4483 -172.1604 -52.4258 -59.9376 60.4537 -179.8117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8655 LenP2D= 28373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.44D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00587 0.00771 0.00864 0.00885 0.01052 0.01257 0.01488 0.01608 0.01656 0.01876 0.01930 0.02006 0.02028 0.02095 0.02110 0.02128 0.02150 0.02211 0.02408 0.04153 0.04692 0.05095 0.05293 0.05602 0.05623 0.05858 0.06007 0.07233 0.07275 0.10252 0.11639 0.13683 0.13823 0.15283 0.15963 0.15995 0.16000 0.16000 0.16004 0.16007 0.16012 0.16036 0.16041 0.16076 0.21787 0.21999 0.22591 0.22911 0.23168 0.23723 0.24480 0.24684 0.24969 0.25009 0.25038 0.25714 0.27915 0.28265 0.30066 0.30995 0.31145 0.32149 0.32983 0.33021 0.33253 0.33593 0.33616 0.33644 0.33721 0.33911 0.34040 0.34323 0.34579 0.34619 0.34640 0.34702 0.35108 0.35425 0.36367 0.37221 0.39283 0.40177 0.40925 0.42227 0.43631 0.44237 0.47201 0.48790 0.52509 0.53285 0.78113 0.98311 RFO step: Lambda=-1.14168705D-07. 1 2 0.00065026 0.00000048 0.00000035 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61643 2.83311 2.40720 2.36915 2.65843 2.77728 2.70608 2.71902 2.69177 2.76185 2.69069 2.60704 2.86248 2.89009 2.09587 2.08354 2.75593 2.06657 2.65552 2.06600 2.65253 2.06824 2.08223 2.09070 2.09064 2.68044 2.06997 2.06835 2.89207 2.08672 2.08120 2.08973 2.08491 2.08404 2.03728 2.11045 2.14703 2.02567 2.08641 2.11157 2.08519 2.08007 2.07082 2.13230 2.07684 2.10092 2.10542 2.01361 1.83698 1.94976 1.87881 1.88361 1.89676 2.10150 2.16384 2.01781 2.15817 2.12028 2.00473 2.10066 2.10708 2.07544 2.12131 2.07580 2.08608 1.93400 1.94357 1.94408 1.88450 1.88453 1.87037 2.10613 2.08151 2.09555 2.08226 2.10195 2.09898 2.17361 1.95060 2.15829 1.92640 1.89341 1.80380 1.94792 1.95951 1.92666 1.91302 1.93423 1.93558 1.89020 1.88813 1.90152 -0.03133 3.07165 -1.50474 0.63454 2.67982 -3.13482 0.01200 -0.00247 -3.13884 1.20472 -3.01035 -0.95497 -1.92825 0.13987 2.19525 3.12861 -0.00353 -0.02181 3.12924 0.00783 -3.13525 -3.13891 0.00119 3.13316 -0.00849 -0.00321 3.13833 -0.00703 3.13660 3.13611 -0.00345 0.00140 -3.14079 3.14145 -0.00073 0.00084 -3.13964 3.14039 -0.00009 -3.13700 1.04822 -1.03865 0.00667 -2.09130 2.10501 0.58868 -2.59112 -1.45604 1.64734 2.78277 -0.39704 -3.12739 0.01316 0.00437 -3.13827 0.00268 -3.13945 -3.13886 0.00220 -0.00197 3.14037 3.14022 -0.00063 -0.00009 3.14076 -3.14114 -0.00029 -3.04722 -0.96191 1.15237 1.12897 -3.06891 -0.95463 -1.04488 1.04043 -3.12847 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00012 0.00004 0.00006 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00002 0.00002 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 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 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 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 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 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00016 0.00006 0.00041 0.00039 0.00039 -0.00007 0.00000 0.00001 0.00007 0.00009 0.00005 0.00006 0.00002 -0.00003 -0.00002 0.00014 -0.00003 0.00021 0.00004 0.00003 0.00005 -0.00004 -0.00002 -0.00006 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00011 0.00007 -0.00003 0.00006 -0.00004 -0.00015 -0.00016 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00005 0.00005 0.00002 0.00000 0.00005 -0.00004 -0.00005 0.00020 -0.00009 -0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00009 -0.00008 -0.00005 0.00003 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00012 -0.00003 0.00001 0.00000 0.00003 0.00004 0.00016 -0.00016 0.00003 0.00013 -0.00002 -0.00005 0.00006 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00021 -0.00009 0.00010 0.00022 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00013 -0.00003 -0.00009 -0.00049 -0.00002 0.00028 -0.00001 0.00010 0.00015 -0.00016 0.00013 0.00012 0.00003 -0.00003 -0.00009 0.00055 0.00074 0.00006 -0.00028 0.00003 -0.00054 -0.00018 -0.00081 -0.00045 0.00075 0.00065 0.00084 0.00100 0.00090 0.00109 -0.00029 0.00035 -0.00054 0.00010 0.00068 0.00052 0.00032 0.00017 -0.00046 -0.00042 -0.00011 -0.00006 -0.00012 -0.00013 0.00004 0.00002 -0.00011 -0.00006 -0.00027 -0.00022 -0.00034 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0.00015 -0.00006 -0.00009 -0.00050 -0.00001 0.00031 -0.00003 0.00010 0.00014 -0.00016 0.00013 0.00010 0.00004 -0.00002 -0.00008 0.00071 0.00080 0.00047 0.00011 0.00042 -0.00061 -0.00019 -0.00080 -0.00038 0.00084 0.00069 0.00089 0.00102 0.00087 0.00107 -0.00015 0.00032 -0.00033 0.00014 0.00070 0.00057 0.00029 0.00015 -0.00053 -0.00046 -0.00011 -0.00004 -0.00015 -0.00014 -0.00001 0.00000 -0.00009 -0.00007 -0.00023 -0.00021 -0.00034 -0.00022 -0.00036 -0.00023 -0.00008 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00120 -0.00111 -0.00110 -0.00101 -0.00138 -0.00129 0.00075 0.00064 0.00027 0.00015 0.00000 0.00000 -0.00007 -0.00007 -0.00002 -0.00017 -0.00004 -0.00019 0.00007 0.00022 0.00006 0.00022 -0.00035 -0.00033 -0.00028 0.00002 0.00004 0.00009 -0.00022 -0.00020 -0.00015 2.61646 2.83311 2.40724 2.36911 2.65837 2.77742 2.70603 2.71900 2.69177 2.76181 2.69071 2.60706 2.86247 2.89015 2.09577 2.08350 2.75595 2.06658 2.65554 2.06599 2.65256 2.06824 2.08225 2.09072 2.09065 2.68044 2.06999 2.06836 2.89195 2.08669 2.08121 2.08972 2.08494 2.08408 2.03744 2.11027 2.14707 2.02581 2.08639 2.11152 2.08525 2.08008 2.07076 2.13234 2.07685 2.10091 2.10542 2.01353 1.83699 1.94961 1.87872 1.88371 1.89700 2.10153 2.16381 2.01780 2.15815 2.12026 2.00478 2.10064 2.10711 2.07543 2.12132 2.07577 2.08609 1.93400 1.94355 1.94412 1.88449 1.88453 1.87037 2.10610 2.08151 2.09557 2.08228 2.10194 2.09896 2.17376 1.95054 2.15820 1.92590 1.89340 1.80411 1.94790 1.95961 1.92679 1.91286 1.93436 1.93568 1.89023 1.88811 1.90143 -0.03062 3.07245 -1.50427 0.63465 2.68024 -3.13543 0.01181 -0.00327 -3.13922 1.20556 -3.00966 -0.95407 -1.92723 0.14074 2.19632 3.12846 -0.00321 -0.02214 3.12938 0.00853 -3.13469 -3.13862 0.00134 3.13263 -0.00895 -0.00332 3.13829 -0.00718 3.13647 3.13610 -0.00344 0.00130 -3.14086 3.14122 -0.00094 0.00050 -3.13986 3.14004 -0.00033 -3.13708 1.04817 -1.03871 0.00660 -2.09133 2.10498 0.58748 -2.59223 -1.45714 1.64633 2.78139 -0.39832 -3.12664 0.01380 0.00463 -3.13812 0.00268 -3.13945 -3.13893 0.00213 -0.00198 3.14020 3.14018 -0.00082 -0.00002 3.14098 -3.14108 -0.00007 -3.04757 -0.96224 1.15209 1.12898 -3.06887 -0.95454 -1.04510 1.04023 -3.12862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.002460 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.813737e-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 R33 R34 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 15 17 17 17 18 18 18 16 17 9 16 5 8 9 6 11 7 12 10 13 16 19 20 10 21 14 22 15 23 24 25 26 15 27 28 18 29 30 31 32 33 1.3846 1.4992 1.2738 1.2537 1.4068 1.4697 1.432 1.4388 1.4244 1.4615 1.4239 1.3796 1.5148 1.5294 1.1091 1.1026 1.4584 1.0936 1.4052 1.0933 1.4037 1.0945 1.1019 1.1064 1.1063 1.4184 1.0954 1.0945 1.5304 1.1042 1.1013 1.1058 1.1033 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 5 5 8 4 4 6 5 5 7 6 6 10 4 4 4 16 16 19 2 2 4 7 7 9 5 5 14 6 6 15 7 7 7 24 24 25 11 11 15 12 12 14 1 1 3 1 1 1 18 18 29 17 17 17 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 8 9 9 6 11 11 7 12 12 10 13 13 16 19 20 19 20 20 4 10 10 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 3 8 8 18 29 30 29 30 30 31 32 33 32 33 33 116.7275 120.92 123.0157 116.0623 119.5425 120.9841 119.4727 119.1793 118.6491 122.1716 118.9944 120.3736 120.632 115.3716 105.2515 111.713 107.6477 107.9227 108.6766 120.4069 123.9787 115.612 123.6543 121.4829 114.8627 120.359 120.727 118.914 121.542 118.9344 119.5236 110.8102 111.3584 111.3876 107.9739 107.9755 107.1642 120.6721 119.2618 120.0661 119.3048 120.4327 120.2625 124.539 111.7609 123.6609 110.3748 108.4843 103.3502 111.6078 112.2718 110.3892 109.6081 110.8231 110.9006 108.3003 108.1821 108.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 17 17 16 16 16 8 8 9 9 5 5 5 9 9 9 5 5 8 8 4 4 11 11 4 4 6 6 5 5 12 12 5 5 7 7 6 6 13 13 6 6 6 10 10 10 4 4 19 19 20 20 2 2 4 4 5 5 22 22 6 6 23 23 11 11 27 27 1 1 1 29 29 29 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 16 16 17 17 17 5 5 5 5 8 8 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 8 18 29 30 6 11 6 11 16 19 20 16 19 20 2 10 2 10 7 12 7 12 14 22 14 22 10 13 10 13 15 23 15 23 9 21 9 21 24 25 26 24 25 26 1 3 1 3 1 3 7 21 7 21 15 27 15 27 14 28 14 28 12 28 12 28 31 32 33 31 32 33 31 32 -1.7952 175.9925 -86.2151 36.3563 153.5424 -179.6121 0.6873 -0.1417 -179.8422 69.0251 -172.4802 -54.7156 -110.4806 8.014 125.7786 179.2562 -0.202 -1.2495 179.2923 0.4485 -179.6368 -179.8464 0.0682 179.5167 -0.4863 -0.184 179.813 -0.4026 179.7141 179.6858 -0.1975 0.0801 -179.9539 179.992 -0.042 0.0483 -179.8882 179.9313 -0.0052 -179.7367 60.0584 -59.5102 0.3819 -119.8229 120.6084 33.729 -148.4605 -83.425 94.3856 159.4409 -22.7485 -179.1864 0.754 0.2501 -179.8096 0.1536 -179.877 -179.8435 0.1258 -0.1126 179.9298 179.9216 -0.036 -0.0051 179.9525 -179.9742 -0.0166 -174.5929 -55.1135 66.026 64.6852 -175.8355 -54.696 -59.8671 59.6123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,15,14,12,11,10,8,7,6,5,9,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s4;s7s9;s5;s6;s7;s11;s12s14;s1s3s8;s1;s17;s8;s8;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.523692 0.000000 2.266475 4.832718 0.000000 3.126685 2.284112 3.297390 0.000000 4.048416 3.581313 3.537086 1.412216 0.000000 5.148717 4.093736 4.844253 2.443136 1.422520 0.000000 5.461636 3.605887 5.723515 2.829301 2.489287 1.456909 0.000000 2.360070 2.685320 2.450815 1.479334 2.517465 3.810277 4.307612 0.000000 3.642158 1.216961 4.504737 1.450251 2.508653 2.880556 2.472171 2.491448 0.000000 4.831709 2.388060 5.563813 2.454659 2.837075 2.435812 1.357195 3.797377 1.450710 0.000000 4.375882 4.753754 3.076362 2.470857 1.422164 2.458897 3.789791 2.914977 3.811491 4.259016 0.000000 6.256122 5.509078 5.571116 3.728176 2.439717 1.417139 2.512643 4.957020 4.297217 3.737253 2.800596 0.000000 6.839042 4.861907 7.115057 4.321711 3.850040 2.550273 1.492600 5.800043 3.836512 2.474685 5.008738 2.946679 0.000000 5.624201 5.983192 4.139057 3.726233 2.429627 2.819523 4.276277 4.295780 4.937991 5.080425 1.380986 2.415500 5.190386 0.000000 6.465402 6.308216 5.297697 4.227713 2.815721 2.441034 3.780184 5.159178 5.142448 4.876770 2.426824 1.381794 4.328053 1.411803 0.000000 1.361735 3.679049 1.209466 2.488450 3.170662 4.464030 5.086817 1.525520 3.498634 4.689507 3.206972 5.453335 6.529160 4.479137 5.471652 0.000000 1.466891 4.872096 2.741683 4.455996 5.169301 6.200423 6.559836 3.747290 4.972727 6.024019 5.308659 7.167954 7.845304 6.403704 7.266797 2.429938 0.000000 2.440015 5.835751 3.138633 5.444181 6.188395 7.369284 7.832723 4.402224 6.072701 7.265945 6.112411 8.306176 9.185427 7.211877 8.249770 3.095342 1.513316 0.000000 2.451712 2.159171 3.264972 2.127253 3.426092 4.563642 4.758630 1.130225 2.503248 3.946895 4.009463 5.826708 6.220835 5.385553 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2.379719 6.856562 3.692668 0.000000 6.977640 5.602944 8.344628 4.874634 4.253552 2.900453 2.176973 6.324800 4.535828 3.248852 5.275817 2.971747 1.106352 5.292179 4.304782 7.241883 8.171439 9.255889 6.729266 6.674560 3.515091 6.292121 2.399739 1.786194 0.000000 6.329151 5.613638 8.046488 4.874115 4.248931 2.897185 2.177313 6.320454 4.540172 3.253603 5.269075 2.967361 1.106318 5.285686 4.299401 6.910091 7.304478 8.400400 6.765236 6.886899 3.522682 6.284337 2.396948 1.786184 1.780554 0.000000 5.340694 6.973098 5.136801 4.624169 3.442628 3.938237 5.399517 4.928179 5.915583 6.171119 2.163185 3.429679 6.319162 1.095383 2.183718 4.941071 6.007275 7.440040 6.025567 4.623940 7.255611 2.469263 4.334581 7.350810 6.315916 6.309093 0.000000 6.530996 7.486348 7.066143 5.350017 3.943279 3.458226 4.697318 6.239332 6.241724 5.890944 3.443705 2.173623 5.021377 2.185116 1.094526 6.508649 7.291642 8.776749 7.234369 6.176495 6.843103 4.333830 2.497410 6.123238 4.800918 4.795984 2.518814 0.000000 2.125266 5.813402 2.463595 4.659099 4.872732 5.918875 6.645248 4.065432 5.532211 6.455096 4.570997 6.558886 7.919316 5.391233 6.343758 2.578934 1.104247 2.192305 4.615489 4.611265 7.245470 4.080108 7.475260 8.485422 8.643762 7.846330 5.571350 7.132846 0.000000 2.055011 5.394188 3.768613 4.560584 4.779827 5.476401 5.912216 4.447679 5.069953 5.712543 4.905318 6.170384 7.006127 5.675285 6.270724 3.270561 1.101325 2.198341 4.876532 5.283856 6.358772 4.795774 6.912953 7.455546 7.874431 6.805409 6.111236 7.068370 1.810986 0.000000 3.442194 6.442676 4.188719 6.182256 6.768649 7.688339 8.025724 5.552681 6.577400 7.517160 6.830792 8.529979 9.216309 7.772077 8.579636 4.204553 2.168164 1.105835 5.629023 6.310386 8.021150 6.400726 9.336237 9.529525 10.112084 9.136597 8.072317 9.412161 2.559721 2.536793 0.000000 2.712338 4.887734 4.041908 5.108208 5.942268 6.784405 6.861913 4.612281 5.194589 6.143451 6.348374 7.833528 8.052339 7.456911 8.142263 3.611888 2.181718 1.103288 4.451769 5.541166 6.512803 6.052446 8.591973 8.224550 8.986763 8.103046 7.972145 9.083589 3.107201 2.552361 1.790616 0.000000 2.800356 5.409390 2.916244 5.244717 6.051046 7.173310 7.533608 4.306688 5.698185 6.880071 6.120882 8.160753 8.883282 7.259353 8.211679 3.054529 2.182345 1.102824 4.238835 4.965377 7.422854 5.534061 9.065537 9.196170 9.694921 9.010599 7.578030 9.141480 2.514773 3.111496 1.788904 1.795458 0.000000 0.6028330 0.3044685 0.2456698 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9591 NPrTT= 49251 LenC2= 8716 LenP2D= 28571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 206 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.489030613413 -821.327863779677 0.161166833737 -821.739288473231 -0.411424693554 -821.819144566965 -0.079856093734 -821.874328939502 -0.055184372537 -821.879603535936 -0.005274596435 -821.880091150968 -0.000487615032 -821.880197264758 -0.000106113790 -821.880216460426 -0.000019195668 -821.880219029972 -0.000002569546 -821.880264706640 -0.000045676669 -821.880264931954 -0.000000225314 -821.880264911783 0.000000020171 -821.880265073944 -0.000000162161 -821.880265088678 -0.000000014734 -821.880265089347 -0.000000000669 -821.880265089390 -0.000000000043 -821.880265089372 0.000000000018 -821.880265089 18 8.187263783753e+02 -4.516744627494e+03 1.576581611473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71513174e-01 -7.63094790e-01 -3.66238917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004471803 0.020601239 -0.001359608 0.045172480 0.062788949 -0.002101996 0.008432746 -0.069374623 0.004096946 -0.005960358 -0.005099074 0.000438880 0.011286789 0.004131785 0.001930370 -0.004571624 0.003429975 -0.001963166 -0.006858782 -0.011248503 0.001184420 0.005090516 0.009946513 0.014515283 -0.028102847 -0.054816000 0.005649329 0.011487105 0.013891105 -0.001619972 0.015409790 0.009924191 0.001579210 -0.008154702 0.009652193 -0.004320251 -0.011535888 0.004339954 -0.003840084 -0.007623045 -0.013322840 0.002563670 -0.000556379 -0.013552997 0.003204609 -0.007131784 0.054194865 0.008045970 -0.003208456 0.005627880 -0.010158605 0.008918232 -0.005754904 0.004025536 -0.011739565 -0.013190863 -0.005058670 -0.003343175 0.000062932 -0.006743664 -0.001843569 0.000997051 -0.000310526 -0.001418834 0.000465596 -0.000628353 -0.002068652 0.000681960 -0.000539941 0.002724012 0.002216652 0.000113425 -0.002688019 -0.002275340 0.002437767 -0.001652858 -0.003417490 -0.001703981 0.001661822 -0.001953267 0.000879493 -0.003742253 -0.003295891 0.000046803 0.001884358 -0.001179586 -0.002032430 0.003548273 -0.006449776 -0.003065316 0.001988778 -0.001190258 -0.005489800 0.000436793 0.005089850 -0.000029565 -0.001369102 -0.001921282 0.000254213 0.069374623 0.014674342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.896653896959 -821.896925280564 -0.000271383605 -821.896925270698 0.000000009866 -821.896926204129 -0.000000933432 -821.896949821854 -0.000023617725 -821.896949258658 0.000000563196 -821.896950256111 -0.000000997453 -821.896950475103 -0.000000218992 -821.896950537827 -0.000000062725 -821.896950539161 -0.000000001333 -821.896950539354 -0.000000000194 -821.896950539380 -0.000000000026 -821.896950539409 -0.000000000029 -821.896950539 13 8.179331706596e+02 -4.510483584332e+03 1.573804160069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810819 -18.766373 -18.732768 -14.060863 -10.036220 -10.001630 -9.969756 -9.960189 -9.952877 -9.942645 -9.932120 -9.922506 -9.921023 -9.919265 -9.916045 -9.913949 -9.908313 -9.895225 -1.013938 -0.950727 -0.936189 -0.883612 -0.794049 -0.760099 -0.716959 -0.694624 -0.684440 -0.681134 -0.645320 -0.593286 -0.587722 -0.572764 -0.543326 -0.513387 -0.499397 -0.489740 -0.459779 -0.450362 -0.431234 -0.427243 -0.416780 -0.411575 -0.402420 -0.398374 -0.391815 -0.385855 -0.378293 -0.366507 -0.362346 -0.354677 -0.352309 -0.344916 -0.337868 -0.335823 -0.326496 -0.319389 -0.312672 -0.296756 -0.279462 -0.271027 -0.261121 -0.236683 -0.223246 -0.208745 -0.198013 -0.089403 -0.053278 -0.046938 -0.027393 0.037383 0.044732 0.073521 0.080345 0.094223 0.097923 0.103608 0.112651 0.113406 0.117073 0.123432 0.135613 0.138269 0.144250 0.151871 0.155031 0.156600 0.158586 0.168199 0.172389 0.174950 0.180985 0.191777 0.197575 0.202951 0.213929 0.221142 0.228205 0.234399 0.242006 0.247154 0.258256 0.263788 0.269914 0.272237 0.276873 0.288406 0.291033 0.295496 0.305177 0.310900 0.319877 0.331295 0.334274 0.344547 0.345363 0.356321 0.356825 0.364875 0.377785 0.380165 0.388130 0.394113 0.401267 0.406244 0.409414 0.417648 0.430206 0.435471 0.448977 0.455570 0.456851 0.474358 0.482141 0.495956 0.508890 0.520526 0.535178 0.543127 0.556511 0.571586 0.581847 0.613052 0.617646 0.626430 0.668508 0.678471 0.693414 0.710306 0.712136 0.754226 0.771248 0.802449 0.813455 0.822202 0.840718 0.849340 0.867253 0.880252 0.884177 0.909934 0.923487 0.934596 0.956332 0.961105 0.975839 0.980416 1.005078 1.006331 1.015041 1.057573 1.062379 1.066794 1.080062 1.089601 1.097094 1.116835 1.128579 1.157910 1.167791 1.182703 1.211286 1.240274 1.255891 1.297489 1.324873 1.342894 1.364016 1.475263 1.543960 1.681910 1.716188 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85925 0.95240 0.89898 1.20079 1.21909 0.99345 0.41159 0.43133 0.14922 1.13252 0.85918 0.97130 0.86711 1.15019 1.14829 1.07727 0.33789 0.33728 0.40128 1.13254 0.85914 0.97629 0.85406 1.06238 1.03769 1.27525 0.30010 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AuxInfo=1/0/N:18,13,17,15,14,12,11,10,8,7,6,5,9,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s4;s7s9;s5;s6;s7;s11;s12s14;s1s3s8;s1;s17;s8;s8;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000285479 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,13,17,15,14,12,11,10,8,7,6,5,9,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s4;s7s9;s5;s6;s7;s11;s12s14;s1s3s8;s1;s17;s8;s8;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31127.inp" -scrdir="/scratch/" chk=000285479-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 000285479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000049 0.045739 0.013512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.747289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.8493110269 210 492 210 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,15,14,12,11,10,8,7,6,5,9,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s4;s7s9;s5;s6;s7;s11;s12s14;s1s3s8;s1;s17;s8;s8;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713925 0.000000 2.336035 4.851965 0.000000 2.778195 2.349422 3.655067 0.000000 3.362910 3.643373 4.167197 1.406781 0.000000 4.394511 4.170354 5.546751 2.458736 1.438844 0.000000 4.854113 3.670650 6.323940 2.845529 2.501354 1.461508 0.000000 2.413715 2.731559 2.456874 1.469671 2.502739 3.815497 4.314288 0.000000 3.443368 1.273833 4.717141 1.431998 2.494981 2.896932 2.502017 2.461670 0.000000 4.441685 2.413716 5.960304 2.446017 2.832172 2.448250 1.379585 3.778686 1.458376 0.000000 3.636662 4.813297 3.797694 2.463975 1.424422 2.473058 3.803428 2.895561 3.793948 4.256522 0.000000 5.378020 5.593247 6.378804 3.747368 2.462134 1.423853 2.525750 4.964858 4.320249 3.762965 2.822347 0.000000 6.212494 4.928972 7.795998 4.360286 3.892054 2.582497 1.514760 5.828878 3.885377 2.515410 5.055526 2.987296 0.000000 4.782674 6.070624 4.952564 3.744679 2.455000 2.842864 4.304193 4.300798 4.949883 5.104272 1.405243 2.435404 5.249397 0.000000 5.553525 6.406892 6.147614 4.255494 2.848759 2.467518 3.813577 5.172251 5.171809 4.915672 2.453617 1.403658 4.390700 1.418427 0.000000 1.384556 3.736562 1.253699 2.534776 3.206607 4.524841 5.162736 1.529368 3.520439 4.740280 3.212245 5.504651 6.635222 4.498442 5.509268 0.000000 1.499218 5.075500 2.786762 4.256557 4.659679 5.604104 6.108470 3.807887 4.885385 5.779282 4.690412 6.404077 7.357207 5.630279 6.428709 2.455968 0.000000 2.487468 5.372931 3.373116 5.156714 5.850091 6.820316 7.127353 4.497793 5.535234 6.550123 6.005984 7.759287 8.382858 7.058428 7.876646 3.225056 1.530419 0.000000 2.849296 2.126626 2.988430 2.060961 3.366547 4.516224 4.702292 1.109085 2.405933 3.858379 3.965428 5.789383 6.182039 5.366944 6.151682 2.144175 4.191253 4.530312 0.000000 3.309671 3.547975 2.596569 2.138818 2.799973 4.166858 4.851230 1.102564 3.244762 4.466552 2.811008 5.153982 6.343370 4.144909 5.160501 2.142995 4.578831 5.296764 1.796911 0.000000 5.190641 2.630910 6.807365 3.413467 3.924290 3.458208 2.162172 4.617519 2.159603 1.093583 5.348701 4.679340 2.747638 6.182594 5.913175 5.574399 6.467203 7.070241 4.484291 5.344513 0.000000 3.397695 4.956853 2.933283 2.720318 2.194453 3.471024 4.692203 2.550123 4.150479 4.912689 1.093278 3.915371 6.034987 2.157678 3.435274 2.639233 4.360138 5.582064 3.648528 2.250391 5.978773 0.000000 6.268908 6.223824 7.427200 4.629217 3.452149 2.175568 2.745789 5.937428 4.961933 4.114006 3.916809 1.094463 2.601790 3.427525 2.163835 6.506973 7.257330 8.593740 6.687037 6.172204 4.857652 5.009801 0.000000 6.663696 4.903560 8.357955 4.860585 4.667822 3.499334 2.166693 6.293040 4.072237 2.613887 5.940663 4.072932 1.101867 6.268081 5.476087 7.148031 7.812117 8.687276 6.467622 6.885770 2.379719 6.856562 3.692668 0.000000 6.977640 5.602944 8.344628 4.874633 4.253552 2.900453 2.176972 6.324800 4.535827 3.248852 5.275817 2.971747 1.106351 5.292179 4.304782 7.241883 8.171439 9.255889 6.729266 6.674560 3.515091 6.292121 2.399739 1.786193 0.000000 6.329152 5.613638 8.046488 4.874115 4.248932 2.897186 2.177312 6.320455 4.540172 3.253603 5.269076 2.967361 1.106318 5.285686 4.299401 6.910091 7.304479 8.400400 6.765236 6.886899 3.522682 6.284338 2.396948 1.786184 1.780554 0.000000 5.340695 6.973098 5.136801 4.624168 3.442628 3.938236 5.399517 4.928180 5.915583 6.171119 2.163185 3.429678 6.319162 1.095382 2.183717 4.941072 6.007275 7.440041 6.025566 4.623939 7.255611 2.469264 4.334581 7.350809 6.315916 6.309093 0.000000 6.530997 7.486348 7.066143 5.350017 3.943279 3.458226 4.697317 6.239332 6.241724 5.890944 3.443705 2.173622 5.021377 2.185116 1.094526 6.508649 7.291642 8.776749 7.234369 6.176494 6.843103 4.333830 2.497411 6.123238 4.800918 4.795985 2.518813 0.000000 2.125266 5.813402 2.463595 4.659099 4.872732 5.918875 6.645248 4.065433 5.532212 6.455096 4.570996 6.558886 7.919315 5.391232 6.343757 2.578934 1.104247 2.192305 4.615489 4.611264 7.245469 4.080107 7.475260 8.485421 8.643762 7.846330 5.571350 7.132845 0.000000 2.055011 5.394188 3.768613 4.560584 4.779828 5.476402 5.912216 4.447680 5.069954 5.712544 4.905318 6.170385 7.006128 5.675285 6.270725 3.270561 1.101325 2.198340 4.876532 5.283856 6.358771 4.795775 6.912953 7.455546 7.874430 6.805409 6.111236 7.068370 1.810987 0.000000 3.442194 6.442677 4.188719 6.182256 6.768649 7.688339 8.025723 5.552681 6.577401 7.517160 6.830792 8.529980 9.216309 7.772077 8.579636 4.204553 2.168164 1.105835 5.629023 6.310386 8.021149 6.400726 9.336237 9.529525 10.112083 9.136597 8.072318 9.412161 2.559722 2.536793 0.000000 2.712338 4.887735 4.041908 5.108208 5.942269 6.784405 6.861914 4.612281 5.194590 6.143452 6.348374 7.833529 8.052339 7.456911 8.142264 3.611887 2.181718 1.103288 4.451769 5.541166 6.512803 6.052447 8.591973 8.224550 8.986763 8.103046 7.972145 9.083590 3.107201 2.552361 1.790615 0.000000 2.800355 5.409390 2.916244 5.244717 6.051046 7.173309 7.533608 4.306689 5.698186 6.880071 6.120881 8.160753 8.883282 7.259352 8.211679 3.054529 2.182344 1.102824 4.238834 4.965376 7.422853 5.534061 9.065537 9.196170 9.694920 9.010599 7.578030 9.141479 2.514772 3.111495 1.788903 1.795458 0.000000 C14H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,15,14,12,11,10,8,7,6,5,9,16,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NC3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s4;s7s9;s5;s6;s7;s11;s12s14;s1s3s8;s1;s17;s8;s8;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6028330 0.3044684 0.2456697 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= 9591 NPrTT= 49251 LenC2= 8716 LenP2D= 28571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.507812518088 -821.234583089196 0.273229428892 -821.724719816080 -0.490136726884 -821.728378864896 -0.003659048816 -821.838083624137 -0.109704759240 -821.895783255881 -0.057699631744 -821.895890220684 -0.000106964804 -821.896774774396 -0.000884553712 -821.896862131248 -0.000087356852 -821.896872531531 -0.000010400283 -821.897013292756 -0.000140761225 -821.897012979780 0.000000312976 -821.897013712010 -0.000000732230 -821.897013864789 -0.000000152779 -821.897013954482 -0.000000089693 -821.897013957261 -0.000000002779 -821.897013957484 -0.000000000222 -821.897013957498 -0.000000000014 -821.897013957509 -0.000000000011 -821.897013958 19 8.179327308843e+02 -4.510482646526e+03 1.573803590657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 6.17D+02 1.73D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.76D+02 2.82D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 7.93D-01 8.25D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 3.52D-04 1.64D-03. 70 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 5.76D-08 2.82D-05. 10 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 7.29D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.56D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.057 -11.105 204.411 -26.889 0.769 117.369 333.864 -48.830 475.258 -89.247 10.366 209.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2379.700S 2018-03-28T23:06:17.000+02:00 -18.81081 -18.76638 -18.73278 -14.06090 -10.03622 -10.00165 -9.96977 -9.96018 -9.95288 -9.94266 -9.93213 -9.92251 -9.92103 -9.91927 -9.91604 -9.91397 -9.90831 -9.89522 -1.01394 -0.95074 -0.93619 -0.88363 -0.79406 -0.76011 -0.71696 -0.69462 -0.68444 -0.68114 -0.64532 -0.59329 -0.58773 -0.57277 -0.54333 -0.51339 -0.49940 -0.48975 -0.45978 -0.45037 -0.43124 -0.42724 -0.41679 -0.41158 -0.40242 -0.39838 -0.39182 -0.38586 -0.37830 -0.36652 -0.36235 -0.35468 -0.35231 -0.34492 -0.33787 -0.33582 -0.32650 -0.31939 -0.31268 -0.29675 -0.27947 -0.27104 -0.26112 -0.23668 -0.22325 -0.20875 -0.19802 -0.08941 -0.05328 -0.04695 -0.02739 0.03738 0.04473 0.07349 0.08035 0.09423 0.09793 0.10360 0.11264 0.11339 0.11707 0.12342 0.13562 0.13827 0.14424 0.15188 0.15503 0.15661 0.15862 0.16820 0.17238 0.17494 0.18098 0.19178 0.19756 0.20292 0.21392 0.22112 0.22819 0.23442 0.24204 0.24714 0.25821 0.26377 0.26989 0.27223 0.27681 0.28843 0.29100 0.29547 0.30515 0.31082 0.31982 0.33123 0.33423 0.34448 0.34531 0.35632 0.35680 0.36484 0.37776 0.38015 0.38809 0.39408 0.40126 0.40619 0.40941 0.41765 0.43017 0.43544 0.44893 0.45554 0.45680 0.47434 0.48214 0.49586 0.50886 0.52045 0.53515 0.54310 0.55651 0.57157 0.58183 0.61307 0.61763 0.62641 0.66848 0.67847 0.69340 0.71029 0.71213 0.75422 0.77127 0.80247 0.81344 0.82220 0.84077 0.84933 0.86726 0.88028 0.88417 0.90996 0.92352 0.93459 0.95632 0.96109 0.97585 0.98040 1.00507 1.00632 1.01505 1.05760 1.06239 1.06681 1.08006 1.08960 1.09713 1.11683 1.12859 1.15790 1.16781 1.18274 1.21131 1.24025 1.25587 1.29750 1.32486 1.34285 1.36404 1.47525 1.54391 1.68189 1.71619 1.76730 22.26703 22.40253 22.46595 22.48931 22.52866 22.56920 22.59391 22.60925 22.61718 22.62003 22.67214 22.68879 22.74169 22.77503 31.52505 41.51169 41.54451 41.58297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.248461 -0.282259 -0.244535 -0.229958 0.264538 0.217714 0.405680 -0.536963 0.164384 -0.486954 -0.336674 -0.376105 -0.813160 -0.252647 -0.271782 0.279442 -0.259070 -0.660846 0.294851 0.270244 0.252278 0.265609 0.244542 0.239434 0.237073 0.236959 0.233730 0.232479 0.233766 0.225217 0.217351 0.236326 0.247800 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 O O O N C C C C C C C C C C C C C C -0.248461 -0.282259 -0.244535 -0.229958 0.264538 0.217714 0.405680 0.028131 0.164384 -0.234677 -0.071065 -0.131563 -0.099694 -0.018917 -0.039304 0.279442 0.199913 0.040631 0.00000 -1.06566308e+00 9.47586453e-01 1.12859289e+00 1.89056842e+02 -1.11051164e+01 2.04411323e+02 -2.68887645e+01 7.68998831e-01 1.17368637e+02 -2.8346 -0.0008 -0.0006 0.0002 6.7961 10.2911 32.0925 34.5527 45.1928 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 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|A|A|A|A|A|A|A|A|A 32.0270 34.4741 45.1552 75.2733 88.1022 106.9892 129.8904 167.6384 187.3937 207.8626 231.8647 272.5301 283.4657 315.8054 324.9752 336.3923 388.6835 419.2187 425.9276 443.9291 500.4122 510.3281 533.6727 564.6618 586.0193 588.5864 654.5543 665.2386 697.2998 729.4697 755.7147 761.3806 767.5990 806.7421 822.6505 863.3353 881.5351 890.8360 901.7833 948.4824 985.6737 999.5197 1013.0884 1020.8554 1045.9109 1046.6866 1072.7150 1097.0783 1109.3702 1156.8377 1165.1525 1182.2582 1189.9721 1212.6372 1239.5482 1277.1893 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