Gaussian 09 GINC-KIMIK2030 CBGUSER 000236809 EM64L-G09RevD.01 15-Dec-2017 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 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,10,11,15,16,7,8,14,12,6,13,3,5,4,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s1s5;s7;s8s10;s9;;s12s13;s13;s13;s15;s16;s17s18;s2;s6;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18853.inp" -scrdir="/scratch/" chk=000236809.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 000236809 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 9 4 6 20 4 5 7 8 6 9 21 10 22 11 23 12 11 24 25 14 26 14 15 16 27 17 28 18 29 19 30 19 31 32 1.2195 1.4138 1.3976 1.0019 1.4323 1.4462 1.4077 1.4076 1.394 1.4667 1.079 1.3841 1.0934 1.3849 1.0843 1.4914 1.4199 1.089 1.0894 1.3399 1.087 1.472 1.4044 1.406 1.1001 1.3975 1.0891 1.3963 1.0893 1.3981 1.0889 1.3993 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 3 3 10 4 4 11 1 1 5 7 7 11 8 8 10 9 9 14 14 14 15 12 12 13 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 20 20 5 7 7 3 8 8 6 9 9 5 21 21 10 22 22 11 23 23 5 12 12 11 24 24 10 25 25 14 26 26 15 16 16 13 27 27 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 108.6113 125.3607 126.0264 107.1945 119.3688 133.4367 107.3352 130.5795 122.0853 107.2467 124.0823 128.6665 109.6116 121.6201 128.7667 118.4103 118.9939 122.5954 116.9501 121.2165 121.8333 122.035 121.0774 116.8877 121.511 119.9506 118.5384 121.6743 119.7997 118.5261 120.7536 116.8477 122.3971 121.0974 119.3093 119.5902 124.0241 120.4515 115.5225 120.0632 119.9078 120.0248 120.0512 119.9948 119.9531 120.1865 119.8317 119.9818 120.1881 119.866 119.9455 119.9172 120.0723 120.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 6 6 20 20 4 4 20 20 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 9 9 3 3 6 6 3 3 22 22 4 4 23 23 1 1 5 5 7 7 24 24 9 9 26 26 15 15 16 16 14 14 16 16 14 14 15 15 13 13 28 28 13 13 29 29 15 15 30 30 16 16 31 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 8 3 8 5 21 5 21 2 8 2 8 6 9 6 9 10 22 10 22 11 23 11 23 2 21 2 21 1 12 1 12 11 24 11 24 10 25 10 25 14 26 14 26 8 25 8 25 13 27 13 27 12 27 12 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 0.0932 -179.9534 -179.474 0.4794 0.0728 -179.5103 179.6363 0.0532 -0.2166 179.8251 179.7651 -0.1931 0.2604 179.5522 -179.7177 -0.426 0.159 -179.6094 -179.8649 0.3667 -179.8585 0.1193 0.0891 -179.9332 -0.2071 179.3376 -179.4558 0.0889 -6.5181 173.4838 172.6156 -7.3825 -0.0325 -179.9741 179.7271 -0.2146 0.0426 179.9959 -179.935 0.0182 -18.1723 161.3789 161.8258 -18.623 -0.0724 179.9737 179.87 -0.0838 -179.8982 -0.4109 0.576 -179.9366 -42.5342 137.9555 138.0953 -41.415 -179.5824 -0.3234 -0.2137 179.0453 -179.9856 -0.3212 0.6343 -179.7013 -0.2652 179.6732 -179.5233 0.415 -0.5778 179.629 179.7577 -0.0355 0.3251 -179.853 -179.6132 0.2087 0.0974 -179.7246 179.8904 0.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8275 LenP2D= 26963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00726 0.01120 0.01582 0.01621 0.01691 0.01736 0.01756 0.01775 0.01916 0.01962 0.01974 0.01978 0.02033 0.02060 0.02073 0.02078 0.02096 0.02105 0.02113 0.02118 0.02123 0.02140 0.02153 0.02190 0.02381 0.02857 0.04245 0.04563 0.15059 0.15872 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16048 0.16066 0.21779 0.21989 0.22000 0.22039 0.22340 0.22534 0.22928 0.23437 0.24143 0.24471 0.24762 0.24903 0.25131 0.26786 0.32606 0.33709 0.34439 0.34882 0.34896 0.34919 0.34925 0.34933 0.34970 0.35026 0.35314 0.35555 0.35584 0.35786 0.35973 0.36207 0.37145 0.41255 0.41475 0.41646 0.41741 0.42002 0.43901 0.44377 0.45073 0.45546 0.45686 0.45976 0.46670 0.47043 0.47463 0.49958 0.57459 0.82226 RFO step: Lambda=-5.41876127D-07. 1 2 3 0.00202900 0.00000264 0.00000000 0.00000131 0.00000098 0.00000098 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 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 D77 D78 D79 D80 2.42166 2.66243 2.62416 1.92442 2.71250 2.76092 2.68112 2.66540 2.66089 2.78394 2.05612 2.66377 2.06464 2.66551 2.07041 2.81786 2.69433 2.07033 2.07058 2.58627 2.07205 2.77562 2.69577 2.69386 2.07977 2.66057 2.07064 2.66502 2.07273 2.67834 2.07088 2.67222 2.07013 2.07043 1.91388 2.18396 2.18534 1.87389 2.07846 2.33083 1.86811 2.27039 2.14469 1.85684 2.19727 2.22907 1.91206 2.10245 2.26868 2.06729 2.08377 2.13212 2.04133 2.12897 2.11289 2.10373 2.11306 2.06639 2.11985 2.08580 2.07754 2.11474 2.08376 2.08469 2.10674 2.06280 2.11365 2.15354 2.06875 2.06089 2.23170 2.01524 2.03625 2.10839 2.09200 2.08280 2.11479 2.07553 2.09286 2.10081 2.09176 2.09062 2.09423 2.09310 2.09586 2.08726 2.09676 2.09917 0.00050 3.14136 3.14075 -0.00158 -0.00152 3.13957 3.14142 -0.00068 0.00065 -3.14027 -3.14141 0.00085 -0.00154 -3.14068 3.14062 0.00148 -0.00086 3.14000 3.14012 -0.00221 -3.14113 0.00035 -0.00037 3.14110 0.00187 -3.13915 3.14096 -0.00006 0.00568 -3.13398 -3.13294 0.01058 0.00044 -3.14116 -3.14040 0.00119 -0.00007 3.14158 -3.14155 0.00011 0.00457 -3.13647 -3.13896 0.00319 0.00003 3.14156 -3.14155 -0.00002 -3.14035 0.00108 0.00067 -3.14108 0.00499 -3.13644 -3.13671 0.00505 -3.14157 0.00081 0.00013 -3.14068 3.14147 -0.00012 -0.00022 3.14137 0.00008 3.14155 3.14089 -0.00083 0.00010 3.14144 -3.14149 -0.00015 -0.00020 3.14146 3.14152 -0.00001 0.00011 -3.14155 -3.14122 0.00030 0.00035 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00005 0.00004 -0.00008 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00009 -0.00004 0.00000 -0.00001 0.00013 -0.00001 0.00008 0.00009 -0.00008 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00008 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00008 -0.00005 -0.00003 0.00005 -0.00007 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00007 0.00003 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00005 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00002 -0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00040 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00006 -0.00005 0.00006 -0.00018 -0.00001 0.00005 0.00000 0.00005 -0.00001 -0.00027 -0.00006 0.00000 0.00000 0.00007 0.00000 -0.00015 0.00005 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00011 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 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0.00003 -0.00002 -0.00008 -0.00009 0.00007 -0.00014 0.00000 0.00005 0.00001 0.00007 0.00000 -0.00015 -0.00005 0.00001 -0.00001 0.00021 -0.00001 0.00024 0.00018 -0.00015 -0.00003 -0.00004 -0.00008 -0.00006 -0.00001 -0.00001 -0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00009 -0.00007 0.00000 0.00004 -0.00003 0.00003 -0.00006 0.00004 -0.00003 0.00006 -0.00003 0.00002 -0.00010 0.00009 -0.00007 0.00024 -0.00016 -0.00005 0.00007 -0.00002 0.00003 -0.00015 0.00011 0.00005 -0.00013 0.00008 0.00000 -0.00006 0.00007 -0.00013 0.00023 -0.00010 0.00011 -0.00003 -0.00008 0.00007 -0.00032 0.00025 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00003 -0.00004 -0.00004 0.00008 0.00004 0.00000 -0.00004 0.00000 0.00012 -0.00011 -0.00001 0.00028 -0.00009 0.00021 0.00016 0.00038 0.00023 0.00045 -0.00013 -0.00040 0.00005 -0.00022 0.00022 -0.00006 0.00001 -0.00027 0.00021 0.00038 0.00044 0.00061 -0.00024 -0.00014 0.00010 0.00020 -0.00023 -0.00048 0.00005 -0.00019 -0.00107 -0.00185 -0.00141 -0.00219 -0.00009 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0.00017 -0.00050 0.00033 0.00005 -0.00001 -0.00003 0.00008 -0.00005 -0.00003 -0.00003 -0.00004 0.00007 0.00004 0.00000 -0.00003 -0.00001 0.00012 -0.00011 -0.00095 -0.00042 -0.00020 0.00033 0.00173 0.00091 0.00098 0.00016 -0.00014 -0.00063 0.00022 -0.00026 0.00115 0.00032 0.00072 -0.00012 0.00022 0.00039 0.00070 0.00087 -0.00045 -0.00031 0.00015 0.00029 -0.00176 -0.00084 -0.00091 0.00001 -0.00021 -0.00164 -0.00122 -0.00265 -0.00009 -0.00008 -0.00026 -0.00025 -0.00001 0.00000 -0.00015 -0.00014 0.00117 0.00158 0.00260 0.00302 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00042 -0.00043 -0.00012 -0.00011 -0.00086 -0.00085 -0.00086 -0.00103 -0.00013 -0.00030 0.00079 0.00065 0.00009 -0.00004 -0.00002 0.00023 0.00015 0.00040 0.00010 0.00007 0.00023 0.00020 0.00020 0.00024 -0.00004 -0.00001 -0.00024 -0.00028 -0.00021 -0.00025 2.42224 2.66242 2.62409 1.92443 2.71254 2.76087 2.68098 2.66526 2.66103 2.78361 2.05611 2.66387 2.06464 2.66564 2.07040 2.81744 2.69422 2.07034 2.07056 2.58656 2.07204 2.77571 2.69600 2.69372 2.07974 2.66048 2.07056 2.66495 2.07273 2.67835 2.07087 2.67213 2.07014 2.07043 1.91388 2.18403 2.18528 1.87392 2.07851 2.33076 1.86811 2.27035 2.14473 1.85679 2.19743 2.22896 1.91208 2.10235 2.26876 2.06722 2.08401 2.13196 2.04127 2.12910 2.11281 2.10358 2.11278 2.06682 2.11990 2.08561 2.07767 2.11473 2.08363 2.08482 2.10662 2.06312 2.11344 2.15379 2.06863 2.06077 2.23187 2.01473 2.03658 2.10844 2.09199 2.08276 2.11487 2.07548 2.09283 2.10078 2.09171 2.09069 2.09427 2.09309 2.09582 2.08724 2.09688 2.09906 -0.00045 3.14094 3.14055 -0.00125 0.00021 3.14047 -3.14079 -0.00052 0.00051 -3.14090 -3.14119 0.00059 -0.00038 -3.14036 3.14134 0.00136 -0.00063 3.14040 3.14082 -0.00134 -3.14158 0.00004 -0.00022 3.14139 0.00011 -3.13999 3.14005 -0.00005 0.00547 -3.13562 -3.13416 0.00793 0.00035 -3.14124 -3.14066 0.00093 -0.00008 3.14159 3.14149 -0.00003 0.00574 -3.13488 -3.13636 0.00621 0.00001 3.14153 -3.14158 -0.00006 -3.14034 0.00108 0.00025 -3.14151 0.00487 -3.13655 -3.13756 0.00420 3.14076 -0.00022 0.00000 -3.14098 -3.14093 0.00053 -0.00013 3.14133 0.00006 -3.14141 3.14104 -0.00043 0.00020 3.14150 -3.14126 0.00005 0.00000 -3.14149 3.14147 -0.00002 -0.00013 3.14136 -3.14144 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000040 0.008241 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.329214e-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 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 9 4 6 20 4 5 7 8 6 9 21 10 22 11 23 12 11 24 25 14 26 14 15 16 27 17 28 18 29 19 30 19 31 32 1.2815 1.4089 1.3886 1.0184 1.4354 1.461 1.4188 1.4105 1.4081 1.4732 1.088 1.4096 1.0926 1.4105 1.0956 1.4911 1.4258 1.0956 1.0957 1.3686 1.0965 1.4688 1.4265 1.4255 1.1006 1.4079 1.0957 1.4103 1.0968 1.4173 1.0959 1.4141 1.0955 1.0956 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 3 3 10 4 4 11 1 1 5 7 7 11 8 8 10 9 9 14 14 14 15 12 12 13 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 20 20 5 7 7 3 8 8 6 9 9 5 21 21 10 22 22 11 23 23 5 12 12 11 24 24 10 25 25 14 26 26 15 16 16 13 27 27 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 109.6572 125.1317 125.211 107.366 119.087 133.547 107.0346 130.0836 122.8819 106.3893 125.8941 127.7165 109.5528 120.4613 129.9859 118.4473 119.391 122.1617 116.9595 121.9809 121.0596 120.5349 121.0695 118.3955 121.4586 119.5073 119.0341 121.1658 119.3905 119.4437 120.7072 118.1896 121.1031 123.3889 118.5308 118.0803 127.8671 115.4645 116.6684 120.8018 119.8628 119.3354 121.1688 118.9189 119.9123 120.3673 119.8488 119.784 119.9907 119.9255 120.0837 119.5911 120.1354 120.2735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 6 6 20 20 4 4 20 20 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 9 9 3 3 6 6 3 3 22 22 4 4 23 23 1 1 5 5 7 7 24 24 9 9 26 26 15 15 16 16 14 14 16 16 14 14 15 15 13 13 28 28 13 13 29 29 15 15 30 30 16 16 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 8 3 8 5 21 5 21 2 8 2 8 6 9 6 9 10 22 10 22 11 23 11 23 2 21 2 21 1 12 1 12 11 24 11 24 10 25 10 25 14 26 14 26 8 25 8 25 13 27 13 27 12 27 12 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 0.0288 179.9867 179.9517 -0.0904 -0.0869 179.8839 -180.0098 -0.039 0.0374 -179.9243 -179.9896 0.0487 -0.0881 -179.9477 179.9445 0.0848 -0.049 179.909 179.9154 -0.1266 -179.9734 0.0199 -0.0213 179.972 0.1073 -179.8598 179.9636 -0.0035 0.3256 -179.564 -179.5042 0.6062 0.0254 -179.9753 -179.9314 0.0679 -0.0042 179.9995 180.0025 0.0062 0.2621 -179.7063 -179.8489 0.1828 0.0018 179.9981 -179.9975 -0.0012 -179.9289 0.062 0.0385 -179.9707 0.2859 -179.7049 -179.72 0.2892 180.0015 0.0465 0.0073 -179.9477 -180.007 -0.0071 -0.0125 179.9874 0.0046 -180.0026 179.9598 -0.0474 0.0057 179.9911 -179.9941 -0.0088 -0.0116 -180.0078 179.9956 -0.0006 0.0065 180.0026 -179.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,10,11,15,16,7,8,14,12,6,13,3,5,4,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s1s5;s7;s8s10;s9;;s12s13;s13;s13;s15;s16;s17s18;s2;s6;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615088 0.000000 2.931393 2.292777 0.000000 4.302864 1.413764 1.432275 0.000000 2.352899 2.281287 1.446241 2.316832 0.000000 3.659602 1.397604 2.286967 2.283246 1.393972 0.000000 3.044129 3.620646 1.407728 2.451686 2.621623 3.678753 0.000000 5.400293 2.562982 2.484824 1.407555 3.664047 3.664983 2.870539 0.000000 1.219513 3.712888 2.573010 3.730515 1.466741 2.578636 3.241803 5.008918 0.000000 4.411863 4.159745 2.398191 2.768841 3.809068 4.617235 1.384058 2.449376 4.605936 0.000000 5.412784 3.749613 2.796108 2.380389 4.212044 4.610749 2.446659 1.384941 5.330789 1.419926 0.000000 2.364141 4.391079 3.883617 4.809479 2.520744 3.025806 4.710796 6.178822 1.491396 6.058306 6.678264 0.000000 4.295051 6.697140 6.348117 7.259088 4.987796 5.299776 7.078291 8.641092 3.849724 8.451434 9.141379 2.483760 0.000000 2.829362 5.684611 5.015070 6.048623 3.736883 4.318961 5.649142 7.392718 2.462346 7.028362 7.786806 1.339872 1.471969 0.000000 5.110083 6.956725 6.867729 7.650213 5.478405 5.589277 7.699491 9.039527 4.512436 9.044134 9.637195 3.065328 1.404366 2.504858 0.000000 5.181092 7.719418 7.357242 8.279261 6.030494 6.339898 8.031252 9.647978 4.875712 9.399282 10.122841 3.637395 1.405988 2.483889 2.428797 0.000000 6.481365 8.152212 8.223727 8.941780 6.815408 6.805853 9.088492 10.337960 5.890785 10.429793 10.989491 4.424789 2.427283 3.782492 1.397524 2.798765 0.000000 6.536616 8.805486 8.632633 9.480154 7.262160 7.428430 9.368429 10.868662 6.170676 10.736166 11.413509 4.835270 2.427497 3.767754 2.798755 1.396316 2.421656 0.000000 7.095061 9.001019 9.017611 9.778964 7.603859 7.634409 9.841924 11.183915 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85926 0.96959 0.84617 1.33832 1.07886 0.99363 0.44669 0.20473 0.34705 1.15914 0.83113 0.82819 0.72611 0.97578 1.01765 1.12634 0.12675 0.19447 0.42511 1.17428 0.81378 0.75124 0.45023 0.90523 0.91246 0.81805 -0.10878 -0.04305 0.18675 1.17433 0.81391 0.75915 0.32181 0.92576 0.83511 0.83109 -0.08847 0.03373 0.18830 1.17425 0.81381 0.74638 0.45131 0.91464 0.89208 0.84242 -0.13192 -0.10124 0.20504 1.17436 0.81405 0.75475 0.53227 0.84854 0.92432 0.81965 0.12410 0.14435 0.22515 1.17435 0.81399 0.75356 0.55180 0.93748 0.92332 0.76888 0.06422 0.17384 0.21557 1.17430 0.81412 0.74719 0.51631 0.90928 0.92828 0.81425 0.06196 0.15018 0.24230 1.17448 0.81369 0.78656 0.32682 0.94204 0.86681 0.72046 0.06003 0.06738 0.15978 1.17437 0.81411 0.75258 0.51967 0.92665 0.91150 0.78641 0.00646 0.12207 0.23687 1.17439 0.81414 0.75539 0.51429 0.94191 0.89576 0.78081 0.13605 -0.01644 0.21368 1.17437 0.81388 0.75618 0.51825 0.91962 0.93694 0.77536 0.03102 0.10954 0.26363 1.17435 0.81390 0.75863 0.40751 0.91036 0.85648 0.84862 -0.11694 -0.03450 -0.02030 1.17441 0.81390 0.75770 0.55988 0.92542 0.95949 0.72031 0.01223 0.13710 0.22090 1.17437 0.81399 0.75352 0.54123 0.92500 0.84401 0.85662 0.13296 0.16679 0.19667 1.17437 0.81402 0.75328 0.54076 0.91104 0.86481 0.85031 0.06515 0.22363 0.19767 1.17439 0.81411 0.75567 0.51039 0.91252 0.85968 0.84889 -0.00177 0.20015 0.16261 1.17439 0.81411 0.75573 0.51385 0.91986 0.85199 0.84932 0.07599 0.10904 0.16816 1.17439 0.81414 0.75635 0.51777 0.93147 0.84980 0.83811 0.14973 0.11264 0.09575 0.49992 0.19300 0.51777 0.21266 0.50939 0.19878 0.51986 0.24448 0.51892 0.25232 0.51890 0.25425 0.52073 0.25024 0.50889 0.22469 0.51887 0.22891 0.51866 0.23402 0.51923 0.24959 0.51918 0.24874 0.51914 0.24671 0.1980 4.8339 1.5908 5.0928 -88.6081 -99.2581 -111.8411 -6.8542 -1.0554 0.2069 11.2943 0.6443 -11.9387 -6.8542 -1.0554 0.2069 1.1385 29.4826 3.4846 -28.8855 28.0326 24.5217 11.0133 1.9540 14.3893 -40.6734 -8640.3018 -801.8896 -333.3821 38.6512 122.4962 -100.4875 -10.2875 27.6871 -55.3556 -1618.6475 -1752.4731 -184.9585 -33.4749 -26.9386 -18.5537 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,10,11,15,16,7,8,14,12,6,13,3,5,4,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s1s5;s7;s8s10;s9;;s12s13;s13;s13;s15;s16;s17s18;s2;s6;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.660398 0.000000 2.981923 2.286969 0.000000 4.358121 1.408899 1.435394 0.000000 2.393916 2.284695 1.461015 2.333839 0.000000 3.719145 1.388644 2.297436 2.286833 1.408084 0.000000 3.094759 3.623942 1.418786 2.460358 2.646454 3.701677 0.000000 5.467538 2.556083 2.499620 1.410469 3.688601 3.667306 2.891404 0.000000 1.281485 3.716958 2.613174 3.761774 1.473196 2.586704 3.306329 5.055512 0.000000 4.487962 4.175239 2.430078 2.788090 3.856520 4.654115 1.409607 2.470625 4.693425 0.000000 5.493489 3.768002 2.829708 2.404773 4.260062 4.643182 2.473376 1.410528 5.409502 1.425779 0.000000 2.416203 4.408540 3.932094 4.849462 2.546208 3.050173 4.780665 6.228649 1.491145 6.150788 6.761778 0.000000 4.316672 6.848123 6.457614 7.393469 5.094849 5.460798 7.171210 8.777255 3.892584 8.572562 9.282054 2.549164 0.000000 2.852465 5.771563 5.091288 6.135878 3.803892 4.418464 5.723427 7.485998 2.486124 7.129436 7.895607 1.368595 1.468794 0.000000 5.300182 6.869558 6.950972 7.659592 5.504513 5.505843 7.875351 9.069637 4.583054 9.237042 9.764433 3.095917 1.426540 2.549222 0.000000 5.083147 8.179563 7.570498 8.618876 6.289498 6.800448 8.112722 9.973707 4.958221 9.522036 10.358820 3.792196 1.425531 2.487898 2.445731 0.000000 6.649320 8.176007 8.354532 9.028200 6.904430 6.835003 9.281158 10.438530 5.984465 10.644782 11.163049 4.500660 2.464582 3.830056 1.407913 2.818915 0.000000 6.481486 9.307439 8.880266 9.858712 7.548974 7.918876 9.486898 11.236407 6.280442 10.896381 11.689897 5.009615 2.470222 3.794456 2.827394 1.410270 2.446991 0.000000 7.161474 9.311036 9.231075 10.045898 7.818798 7.938879 10.014476 11.451363 6.718541 11.410415 12.060529 5.300218 2.854914 4.322757 2.451240 2.445842 1.417317 1.414075 0.000000 5.653489 1.018359 3.270695 2.161792 3.263294 2.143862 4.551908 2.913559 4.653287 4.930221 4.277454 5.180529 7.510781 6.548414 7.365516 8.885074 8.601342 9.937121 9.816290 0.000000 4.283343 2.155022 3.368166 3.310127 2.266177 1.088049 4.755390 4.643059 3.026729 5.741617 5.698564 2.942127 5.048295 4.257245 4.835981 6.451797 6.085433 7.438251 7.286807 2.529628 0.000000 2.486799 4.461172 2.174424 3.450360 2.963476 4.248299 1.092559 3.983886 3.108617 2.195514 3.473634 4.587494 6.775238 5.306484 7.648372 7.566039 9.033215 8.967066 9.628574 5.441301 5.218230 0.000000 6.479021 2.901750 3.497181 2.196978 4.527176 4.212691 3.987011 1.095612 5.957519 3.467446 2.187368 7.017064 9.547925 8.322790 9.713482 10.800374 11.047450 12.017661 12.135009 2.871188 5.055655 5.079498 0.000000 5.006620 5.269795 3.425648 3.883439 4.790680 5.697131 2.169918 3.450944 5.438143 1.095573 2.179298 6.924999 9.247191 7.783133 10.020313 10.089739 11.422501 11.486716 12.101151 6.021102 6.780583 2.530958 4.357685 0.000000 6.528506 4.699991 3.925179 3.404199 5.354106 5.679378 3.455596 2.169585 6.497441 2.183871 1.095701 7.857142 10.375000 8.982984 10.857968 11.440185 12.255415 12.777409 13.156140 5.070625 6.714313 4.369453 2.513563 2.496108 0.000000 3.375164 4.064855 4.190609 4.810267 2.729666 2.681878 5.274607 6.220639 2.229468 6.565058 6.963769 1.096484 2.845179 2.150752 2.850560 4.243262 4.221395 5.267351 5.263401 4.671909 2.208874 5.282628 6.872019 7.444430 8.051402 0.000000 2.449158 6.250153 5.165788 6.379454 4.081665 4.976530 5.526208 7.648936 2.619170 6.928642 7.862861 2.092729 2.195374 1.100568 3.504175 2.657286 4.659886 4.066144 4.890559 7.117346 5.019921 4.918598 8.573473 7.447463 8.923313 3.087722 0.000000 5.209818 6.026565 6.398256 6.941956 4.937551 4.706928 7.461470 8.347889 4.274862 8.769305 9.157082 2.819638 2.189127 2.794118 1.095736 3.444033 2.166670 3.923065 3.438942 6.434741 3.920842 7.382927 8.911843 9.630072 10.239843 2.208307 3.876238 0.000000 4.791371 8.436706 7.530423 8.701804 6.376584 7.093702 7.884149 10.001124 4.947926 9.279174 10.237600 4.045820 2.178856 2.677930 3.438883 1.096843 3.915755 2.175929 3.439474 9.226171 6.904648 7.212826 10.898742 9.741134 11.295739 4.727582 2.375137 4.351198 0.000000 7.460061 8.433510 8.885442 9.413649 7.424471 7.155307 9.916657 10.814496 6.668985 11.243422 11.646656 5.180201 3.455004 4.717928 2.172315 3.914778 1.095863 3.439616 2.180076 8.738108 6.288412 9.765502 11.333470 12.079759 12.728248 4.694999 5.630628 2.490166 5.011618 0.000000 7.187588 10.304184 9.744161 10.787870 8.461212 8.918071 10.251240 12.147182 7.131268 11.658188 12.525947 5.948365 3.459186 4.662317 3.922854 2.174932 3.441791 1.095465 2.180056 10.966195 8.484293 9.651006 12.964423 12.181735 13.604180 6.295181 4.738570 5.018531 2.503736 4.347369 0.000000 8.255265 10.308683 10.306632 11.089540 8.885276 8.948437 11.106972 12.497870 7.808319 12.501249 13.134875 6.379721 3.950535 5.418320 3.442852 3.440180 2.183662 2.182222 1.095625 10.769550 8.245997 10.723898 13.156084 13.196443 14.230560 6.288291 5.965104 4.340370 4.346434 2.511721 2.515530 0.000000 1.3710372 0.1335653 0.1217099 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8208 LenP2D= 26699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.23D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -784.227502418078 -784.171885339821 0.055617078257 -784.385727268022 -0.213841928202 -784.468853533635 -0.083126265612 -784.527606047256 -0.058752513622 -784.529837532878 -0.002231485622 -784.530749910298 -0.000912377420 -784.530834458232 -0.000084547935 -784.530844178572 -0.000009720339 -784.530785524084 0.000058654488 -784.530785457072 0.000000067012 -784.530785764648 -0.000000307576 -784.530785800767 -0.000000036119 -784.530785821183 -0.000000020416 -784.530785823693 -0.000000002510 -784.530785823742 -0.000000000049 -784.530785823744 -0.000000000002 -784.530785823743 0.000000000001 -784.530785824 18 7.813693293197e+02 -4.226332544156e+03 1.460009379449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.79134008e-02 1.90181882e+00 6.25850530e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012806835 -0.078685146 -0.017563628 0.006510606 -0.020731523 -0.007326585 -0.001901272 0.008579448 0.003829979 0.003483835 0.002726435 0.001096922 -0.001395007 -0.005298957 -0.002858534 -0.006662863 0.007176904 0.001054521 0.016338626 -0.008152462 -0.003199841 0.010359996 0.013859290 0.004747266 0.014626786 0.070500612 0.015831989 -0.015784102 -0.003029783 -0.001140243 -0.011236907 -0.012873300 -0.004421147 -0.020708541 0.006372588 -0.003414289 -0.012395175 -0.006475061 -0.000411976 0.022748247 -0.010830501 0.001402868 -0.002097662 0.007189218 -0.003859613 0.001919143 -0.006403953 0.002274812 0.001072681 0.008414707 -0.006480079 0.006355263 -0.004681729 0.007426042 0.010740160 0.003515246 0.001012773 -0.003099211 0.013616228 0.005070719 0.003907112 0.005296738 0.002363633 -0.001124285 -0.000013326 0.000168193 -0.005190714 0.005665390 0.002040534 -0.001960187 -0.003818652 -0.001334884 -0.004467889 0.000456293 0.000246689 0.004238003 0.006365351 0.001989042 -0.005637602 0.000981836 0.002353102 -0.003112627 0.000746356 -0.003179046 -0.002074973 -0.003487374 0.002328552 0.001579509 0.003296879 -0.003039025 0.003041263 -0.001762920 0.002988565 0.004734621 0.001485168 0.000002689 0.078685146 0.013106092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.545278775380 -784.545337898212 -0.000059122833 -784.545337412332 0.000000485880 -784.545401409091 -0.000063996758 -784.545399577223 0.000001831868 -784.545401828119 -0.000002250896 -784.545401821703 0.000000006416 -784.545401831511 -0.000000009808 -784.545401832180 -0.000000000669 -784.545401832264 -0.000000000084 -784.545401832270 -0.000000000006 -784.545401832 11 7.805236386126e+02 -4.197651183416e+03 1.446162377627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728022 -14.063434 -9.973862 -9.955900 -9.947023 -9.924997 -9.915822 -9.915356 -9.914867 -9.914841 -9.913849 -9.913204 -9.912335 -9.911633 -9.909600 -9.906119 -9.905899 -9.898953 -9.897407 -0.921376 -0.913360 -0.786943 -0.768218 -0.732274 -0.722721 -0.683269 -0.676423 -0.674228 -0.657451 -0.603742 -0.573287 -0.565780 -0.552793 -0.540014 -0.513106 -0.493016 -0.469318 -0.466595 -0.444848 -0.433383 -0.425013 -0.411514 -0.407145 -0.390398 -0.389184 -0.382644 -0.380643 -0.376264 -0.353873 -0.353003 -0.345219 -0.332030 -0.324256 -0.316518 -0.311170 -0.302013 -0.301648 -0.298901 -0.270582 -0.247319 -0.234731 -0.210917 -0.206678 -0.193351 -0.187288 -0.100899 -0.058259 -0.044789 -0.031608 -0.015693 0.011199 0.036479 0.071723 0.071877 0.089573 0.101657 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1.238124 1.265105 1.289293 1.336073 1.379683 1.430973 1.451266 1.481843 1.492395 1.703622 22.257752 22.387991 22.485740 22.508879 22.546036 22.560355 22.578908 22.579085 22.610877 22.640982 22.673182 22.679532 22.692456 22.752730 22.759395 22.788342 22.801501 31.481815 41.575672 29.117546 22.045053 15.955638 15.955029 15.953871 15.954857 15.955894 15.955416 15.953220 15.955326 15.955500 15.954892 15.955205 15.952448 15.952388 15.956563 15.952913 15.955945 15.954806 2.431965 1.992209 1.491999 1.560105 1.666785 1.588162 1.603116 1.645184 1.675771 1.680577 1.614336 1.488221 1.540096 1.453615 1.549634 1.434836 1.308887 1.208610 1.407151 1.462272 1.375755 1.353926 1.401866 1.340679 1.113928 1.380615 1.281866 1.198641 1.465007 1.457834 1.716325 1.072461 1.227667 1.649553 1.482424 1.476494 1.097936 1.401337 1.519986 1.130781 1.342603 1.133423 1.265031 1.434206 1.371317 2.374117 1.613142 1.484293 1.376979 1.546631 1.592113 1.520651 1.222714 1.718747 1.439105 1.182874 1.264622 1.669271 1.206582 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2.693193 2.866319 2.891127 3.258281 2.995102 3.095528 3.088935 5.176585 57.412223 57.407587 57.408646 57.408346 57.405554 57.409249 57.405310 57.403371 57.399333 57.399048 57.397213 57.396951 57.396042 57.388608 57.389230 57.389774 57.384005 80.071927 105.843960 7.805236386126D+02 PT2431.900S 2017-12-15T18:04:34.000+01:00 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.216711 -0.410672 0.139795 0.205287 0.193238 -0.361546 -0.377025 -0.358159 0.081946 -0.250687 -0.209967 -0.298788 0.401879 -0.281342 -0.405151 -0.395027 -0.236630 -0.232454 -0.240152 0.307082 0.269576 0.291827 0.235666 0.228761 0.226845 0.229034 0.266425 0.252220 0.247320 0.231180 0.232080 0.234151 0.00000 -9.92500 -9.91582 -9.91536 -9.91487 -9.91484 -9.91385 -9.91320 -9.91234 -9.91163 -9.90960 -9.90612 -9.90590 -9.89895 -9.89741 -0.92138 -0.91336 -0.78694 -0.76822 -0.73227 -0.72272 -0.68327 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97189 0.87354 1.33668 1.04257 0.98671 0.46804 0.22326 0.37385 1.15914 0.83113 0.82829 0.72885 0.97998 0.99766 1.13980 0.12053 0.16692 0.45608 1.17431 0.81380 0.75011 0.46731 0.89574 0.92286 0.80348 -0.11705 -0.07581 0.21835 1.17433 0.81392 0.75935 0.32307 0.92890 0.83182 0.83109 -0.09831 0.00424 0.21160 1.17428 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3700 5.3466 -0.2098 5.3635 -83.2281 -93.2403 -119.0304 -9.2386 0.4355 -0.9714 15.2715 5.2593 -20.5308 -9.2386 0.4355 -0.9714 24.9553 38.5387 -3.4149 -19.2306 17.1706 -1.2688 -4.2498 -4.1346 -2.9466 1.4154 -8755.4396 -908.8645 -133.1010 -70.1191 -5.1988 -87.5447 8.9404 -12.6099 19.9513 -1567.2367 -1958.8720 -220.7606 -13.6876 0.3982 -2.3253 0 -784.5454018 6.859E-9 8.618E-5 11.3540117,3.9101422,-15.2641539,-6.8686706,0.3237999,-0.7222404 C01 [X(C17H13N1O1)] 0.1455536 2.1035122 -0.0825229 @ -0.000019456 -0.000353619 -0.000027673 -0.000005982 0.000001044 -0.000128948 -0.000028717 -0.000020904 0.000056820 -0.000046234 -0.000002780 0.000084441 0.000016055 -0.000160061 -0.000234305 -0.000004776 0.000037738 0.000185060 0.000097192 0.000046873 -0.000018995 0.000067120 0.000066838 -0.000000822 0.000055698 0.000507343 0.000147029 -0.000061799 0.000052490 -0.000017505 0.000005275 -0.000083770 0.000007055 -0.000221907 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AuxInfo=1/0/N:19,17,18,10,11,15,16,7,8,14,12,6,13,3,5,4,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s1s5;s7;s8s10;s9;;s12s13;s13;s13;s15;s16;s17s18;s2;s6;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000236809 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,10,11,15,16,7,8,14,12,6,13,3,5,4,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s1s5;s7;s8s10;s9;;s12s13;s13;s13;s15;s16;s17s18;s2;s6;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19527.inp" -scrdir="/scratch/" chk=000236809-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 000236809 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000502 0.000087 0.052349 0.014155 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.174954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.4197357914 216 508 216 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 32 32 32 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,10,11,15,16,7,8,14,12,6,13,3,5,4,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s1s5;s7;s8s10;s9;;s12s13;s13;s13;s15;s16;s17s18;s2;s6;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.660398 0.000000 2.981923 2.286969 0.000000 4.358121 1.408899 1.435394 0.000000 2.393917 2.284695 1.461015 2.333838 0.000000 3.719145 1.388644 2.297437 2.286833 1.408084 0.000000 3.094759 3.623942 1.418785 2.460358 2.646454 3.701677 0.000000 5.467538 2.556083 2.499620 1.410469 3.688600 3.667307 2.891403 0.000000 1.281486 3.716958 2.613175 3.761774 1.473197 2.586704 3.306329 5.055512 0.000000 4.487962 4.175240 2.430078 2.788090 3.856520 4.654116 1.409608 2.470626 4.693426 0.000000 5.493489 3.768003 2.829708 2.404774 4.260062 4.643182 2.473376 1.410528 5.409502 1.425779 0.000000 2.416203 4.408539 3.932094 4.849462 2.546208 3.050173 4.780664 6.228649 1.491144 6.150787 6.761778 0.000000 4.316673 6.848123 6.457615 7.393469 5.094849 5.460798 7.171210 8.777255 3.892584 8.572562 9.282055 2.549164 0.000000 2.852465 5.771562 5.091288 6.135878 3.803892 4.418464 5.723427 7.485997 2.486123 7.129435 7.895607 1.368594 1.468795 0.000000 5.300183 6.869558 6.950972 7.659591 5.504513 5.505843 7.875351 9.069637 4.583053 9.237042 9.764433 3.095917 1.426540 2.549222 0.000000 5.083147 8.179563 7.570498 8.618875 6.289498 6.800448 8.112722 9.973707 4.958221 9.522036 10.358820 3.792196 1.425531 2.487899 2.445731 0.000000 6.649321 8.176007 8.354533 9.028200 6.904430 6.835004 9.281158 10.438530 5.984465 10.644782 11.163049 4.500661 2.464581 3.830057 1.407913 2.818915 0.000000 6.481487 9.307438 8.880266 9.858712 7.548975 7.918876 9.486898 11.236407 6.280441 10.896381 11.689897 5.009616 2.470222 3.794457 2.827394 1.410270 2.446991 0.000000 7.161475 9.311036 9.231076 10.045899 7.818799 7.938880 10.014476 11.451363 6.718541 11.410416 12.060530 5.300218 2.854914 4.322757 2.451240 2.445841 1.417317 1.414075 0.000000 5.653490 1.018359 3.270695 2.161792 3.263293 2.143862 4.551908 2.913559 4.653287 4.930221 4.277454 5.180529 7.510781 6.548414 7.365516 8.885074 8.601342 9.937122 9.816291 0.000000 4.283343 2.155022 3.368167 3.310127 2.266177 1.088049 4.755390 4.643059 3.026728 5.741617 5.698564 2.942127 5.048295 4.257244 4.835980 6.451797 6.085433 7.438251 7.286807 2.529629 0.000000 2.486799 4.461173 2.174424 3.450360 2.963477 4.248299 1.092559 3.983886 3.108618 2.195513 3.473634 4.587493 6.775238 5.306484 7.648372 7.566039 9.033216 8.967067 9.628574 5.441301 5.218230 0.000000 6.479021 2.901751 3.497180 2.196978 4.527176 4.212692 3.987011 1.095612 5.957519 3.467446 2.187368 7.017064 9.547925 8.322790 9.713482 10.800374 11.047451 12.017661 12.135009 2.871188 5.055655 5.079498 0.000000 5.006619 5.269796 3.425648 3.883439 4.790680 5.697132 2.169918 3.450945 5.438144 1.095573 2.179298 6.924999 9.247192 7.783133 10.020313 10.089739 11.422502 11.486716 12.101151 6.021102 6.780584 2.530958 4.357685 0.000000 6.528506 4.699991 3.925179 3.404199 5.354106 5.679378 3.455596 2.169585 6.497441 2.183871 1.095701 7.857142 10.375000 8.982984 10.857968 11.440185 12.255415 12.777408 13.156140 5.070624 6.714313 4.369453 2.513562 2.496109 0.000000 3.375164 4.064854 4.190609 4.810266 2.729666 2.681878 5.274607 6.220639 2.229467 6.565058 6.963768 1.096484 2.845179 2.150751 2.850560 4.243262 4.221396 5.267351 5.263401 4.671909 2.208874 5.282628 6.872019 7.444430 8.051402 0.000000 2.449159 6.250153 5.165789 6.379455 4.081666 4.976531 5.526208 7.648937 2.619171 6.928643 7.862862 2.092730 2.195375 1.100568 3.504176 2.657286 4.659887 4.066144 4.890559 7.117346 5.019922 4.918599 8.573474 7.447464 8.923313 3.087722 0.000000 5.209818 6.026565 6.398256 6.941955 4.937551 4.706927 7.461469 8.347889 4.274861 8.769304 9.157082 2.819638 2.189127 2.794118 1.095736 3.444033 2.166671 3.923066 3.438943 6.434741 3.920841 7.382926 8.911843 9.630071 10.239842 2.208307 3.876238 0.000000 4.791371 8.436705 7.530423 8.701803 6.376584 7.093701 7.884149 10.001123 4.947925 9.279173 10.237599 4.045820 2.178856 2.677930 3.438883 1.096843 3.915755 2.175929 3.439474 9.226170 6.904647 7.212826 10.898742 9.741134 11.295738 4.727582 2.375136 4.351198 0.000000 7.460061 8.433509 8.885442 9.413648 7.424470 7.155306 9.916657 10.814495 6.668984 11.243422 11.646655 5.180201 3.455003 4.717928 2.172314 3.914777 1.095862 3.439615 2.180076 8.738109 6.288411 9.765502 11.333469 12.079759 12.728247 4.694999 5.630627 2.490165 5.011618 0.000000 7.187588 10.304184 9.744160 10.787870 8.461212 8.918071 10.251240 12.147182 7.131267 11.658187 12.525946 5.948365 3.459186 4.662317 3.922854 2.174932 3.441791 1.095465 2.180055 10.966195 8.484293 9.651006 12.964423 12.181734 13.604179 6.295181 4.738569 5.018531 2.503736 4.347369 0.000000 8.255266 10.308683 10.306633 11.089539 8.885276 8.948437 11.106972 12.497870 7.808319 12.501249 13.134876 6.379722 3.950534 5.418321 3.442852 3.440180 2.183662 2.182222 1.095625 10.769551 8.245997 10.723898 13.156084 13.196443 14.230560 6.288291 5.965104 4.340371 4.346434 2.511721 2.515530 0.000000 C17H13NO 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,10,11,15,16,7,8,14,12,6,13,3,5,4,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:32O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s1s5;s7;s8s10;s9;;s12s13;s13;s13;s15;s16;s17s18;s2;s6;s7;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3710371 0.1335653 0.1217099 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= 9870 NPrTT= 51159 LenC2= 8208 LenP2D= 26699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.23D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -784.253796248846 -783.543284652006 0.710511596840 -784.256688883039 -0.713404231034 -784.512536155965 -0.255847272926 -784.525610477420 -0.013074321454 -784.544162053607 -0.018551576187 -784.545149361125 -0.000987307518 -784.545283855548 -0.000134494422 -784.545328547752 -0.000044692205 -784.545331104131 -0.000002556378 -784.545404215310 -0.000073111180 -784.545403328930 0.000000886380 -784.545404562777 -0.000001233847 -784.545404588275 -0.000000025498 -784.545404646425 -0.000000058149 -784.545404655031 -0.000000008606 -784.545404655163 -0.000000000133 -784.545404655180 -0.000000000017 -784.545404655190 -0.000000000010 -784.545404655 19 7.805236176264e+02 -4.197651084916e+03 1.446162326843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753476. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.91D-15 1.01D-09 XBig12= 1.23D+03 2.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.91D-15 1.01D-09 XBig12= 2.00D+02 2.63D+00. 96 vectors produced by pass 2 Test12= 9.91D-15 1.01D-09 XBig12= 9.99D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 9.91D-15 1.01D-09 XBig12= 4.16D-04 2.17D-03. 80 vectors produced by pass 4 Test12= 9.91D-15 1.01D-09 XBig12= 1.09D-07 2.59D-05. 14 vectors produced by pass 5 Test12= 9.91D-15 1.01D-09 XBig12= 5.50D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 9.91D-15 1.01D-09 XBig12= 2.11D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.642 1.077 199.303 -0.206 0.102 73.653 712.322 -12.256 496.825 -0.516 0.177 108.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1932.300S 2017-12-15T18:12:54.000+01:00 -18.72802 -14.06343 -9.97386 -9.95590 -9.94702 -9.92500 -9.91582 -9.91536 -9.91487 -9.91484 -9.91385 -9.91320 -9.91234 -9.91163 -9.90960 -9.90612 -9.90590 -9.89895 -9.89741 -0.92138 -0.91336 -0.78694 -0.76822 -0.73227 -0.72272 -0.68327 -0.67642 -0.67423 -0.65745 -0.60374 -0.57329 -0.56578 -0.55279 -0.54001 -0.51311 -0.49302 -0.46932 -0.46660 -0.44485 -0.43338 -0.42501 -0.41151 -0.40715 -0.39040 -0.38918 -0.38264 -0.38064 -0.37626 -0.35387 -0.35300 -0.34522 -0.33203 -0.32426 -0.31652 -0.31117 -0.30201 -0.30165 -0.29890 -0.27058 -0.24732 -0.23473 -0.21092 -0.20668 -0.19335 -0.18729 -0.10090 -0.05826 -0.04479 -0.03161 -0.01569 0.01120 0.03648 0.07172 0.07188 0.08957 0.10166 0.10471 0.12071 0.12404 0.12591 0.12928 0.13369 0.13455 0.14735 0.14972 0.16164 0.16734 0.18015 0.18712 0.19398 0.19921 0.21100 0.21775 0.23036 0.23869 0.24512 0.25022 0.25221 0.25613 0.26738 0.27338 0.27759 0.28625 0.29064 0.29370 0.30446 0.31498 0.32416 0.32477 0.32679 0.33776 0.34627 0.34666 0.34782 0.35165 0.35490 0.35817 0.36362 0.36512 0.36939 0.37827 0.38619 0.38884 0.38996 0.39849 0.40683 0.41224 0.41508 0.41978 0.42190 0.42419 0.43471 0.44239 0.44807 0.46381 0.47594 0.48430 0.48514 0.48703 0.51000 0.51877 0.53427 0.53841 0.55160 0.57222 0.57416 0.58369 0.59130 0.60566 0.61021 0.62005 0.63247 0.64538 0.65993 0.68308 0.69688 0.71619 0.72816 0.74081 0.76294 0.79005 0.80428 0.82051 0.83915 0.87015 0.88982 0.90033 0.90935 0.92796 0.93271 0.94185 0.96367 0.97876 0.99386 1.00534 1.03204 1.03776 1.04997 1.07323 1.10001 1.11346 1.13042 1.15305 1.16617 1.18388 1.20551 1.22644 1.23813 1.26510 1.28929 1.33608 1.37968 1.43097 1.45126 1.48184 1.49239 1.70362 22.25775 22.38799 22.48574 22.50888 22.54604 22.56035 22.57891 22.57909 22.61088 22.64098 22.67318 22.67953 22.69246 22.75273 22.75939 22.78834 22.80150 31.48181 41.57567 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.268253 -0.408384 0.146887 0.220033 0.196154 -0.352365 -0.380039 -0.360500 0.089165 -0.246348 -0.211660 -0.288860 0.469859 -0.277604 -0.380037 -0.388576 -0.238210 -0.239522 -0.237605 0.311520 0.256327 0.292933 0.230162 0.224975 0.224019 0.198100 0.268649 0.222290 0.238370 0.226660 0.230333 0.231528 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.268253 -0.096864 0.146887 0.220033 0.196154 -0.096038 -0.087106 -0.130338 0.089165 -0.021373 0.012358 -0.090759 0.469859 -0.008955 -0.157747 -0.150206 -0.011550 -0.009190 -0.006077 0.00000 1.38470080e-01 2.10562479e+00 -3.24278885e-03 4.14642225e+02 1.07740116e+00 1.99302890e+02 -2.05921776e-01 1.01716185e-01 7.36525376e+01 -0.0006 0.0004 0.0005 4.2197 9.2320 11.3058 26.9614 29.8942 52.7984 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 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 26.9152 29.2689 52.7981 93.4768 110.7620 139.0556 156.9456 200.2856 219.8387 260.2254 276.1709 302.2731 392.9545 403.5590 425.9453 442.1169 491.1706 503.9650 561.6515 561.8204 572.9398 582.4098 611.4374 616.3110 630.2755 690.2138 709.6822 758.1089 759.5759 765.8511 768.7414 782.7941 821.2984 847.1241 865.6128 867.5079 871.6019 882.6052 925.7056 950.6233 969.1601 978.8823 989.1960 993.1010 995.9521 1010.6937 1014.3691 1026.4934 1082.7633 1092.2108 1134.6144 1146.7140 1167.0678 1173.5934 1189.5051 1217.8865 1241.0413 1247.8532 1281.1251 1303.8531 1310.2577 1333.8159 1361.0888 1385.8458 1395.6122 1423.3688 1440.4063 1451.3312 1483.8491 1485.3149 1502.9964 1541.2730 1581.4258 1589.2071 1610.6643 1632.1283 1641.5339 3095.2434 3123.3793 3125.0450 3127.9889 3129.2575 3139.8930 3140.7159 3150.0370 3159.7823 3166.1281 3187.8571 3229.1692 3599.8017 6.2372 3.8535 5.3224 4.8858 4.7844 5.5789 3.2600 6.2838 3.8366 7.1058 3.0139 5.3226 6.8029 2.7640 2.9281 4.8818 2.8349 5.3591 1.7030 5.5162 2.9541 6.2387 2.2248 6.4147 6.6065 2.1610 2.0710 1.3126 6.2306 6.1498 2.5790 2.3713 1.7226 1.2877 4.7075 1.4287 4.7179 1.9272 1.4499 1.3678 4.7947 1.3858 6.1480 1.3096 1.3121 2.0832 1.2274 2.1804 1.5998 2.1294 1.6967 1.5629 1.1565 1.0656 1.1226 1.6251 1.7239 2.1588 2.2885 2.3771 1.4538 1.2883 2.5290 6.5956 5.9515 2.5079 2.3343 3.6125 2.9263 2.4231 7.2531 6.1250 5.6879 6.5210 5.9812 6.9978 5.7027 1.0893 1.0852 1.0891 1.0858 1.0882 1.0916 1.0914 1.0964 1.0978 1.1016 1.0960 1.0976 1.0810 0.0027 0.0019 0.0087 0.0252 0.0346 0.0636 0.0473 0.1485 0.1092 0.2835 0.1354 0.2865 0.6189 0.2652 0.3130 0.5622 0.4029 0.8019 0.3165 1.0259 0.5713 1.2468 0.4900 1.4356 1.5463 0.6065 0.6146 0.4445 2.1180 2.1252 0.8980 0.8561 0.6846 0.5445 2.0782 0.6335 2.1117 0.8845 0.7320 0.7283 2.6534 0.7824 3.5445 0.7610 0.7668 1.2538 0.7441 1.3536 1.1050 1.4966 1.2869 1.2108 0.9281 0.8647 0.9359 1.4202 1.5643 1.9806 2.2130 2.3809 1.4705 1.3504 2.7604 7.4633 6.8298 2.9937 2.8535 4.4832 3.7962 3.1496 9.6536 8.5727 8.3811 9.7034 9.1422 10.9830 9.0538 6.1486 6.2375 6.2664 6.2592 6.2784 6.3408 6.3432 6.4097 6.4581 6.5062 6.5624 6.7430 8.2533 0.7047 1.0242 0.4623 0.3230 0.4652 1.2906 0.0183 1.0023 10.4561 5.4578 0.6125 0.0492 0.3843 0.0194 11.7836 4.1737 8.9651 9.2874 64.3968 34.6179 11.2692 8.9164 28.8681 0.1058 2.1218 22.5831 35.4884 90.1714 7.7698 31.0867 35.9000 55.2422 2.4135 0.3554 0.5528 0.1068 13.2762 14.3268 0.0008 4.7590 99.6790 0.2327 0.7346 1.2014 4.6672 18.2207 38.7406 7.5563 7.6655 26.3769 150.6396 12.3805 11.0820 1.3330 10.7433 19.0406 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