Gaussian 09 GINC-KIMIK2131 CBGUSER 000032940 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.6329999999998 0 1 AuxInfo=1/0/N:17,20,14,12,13,15,16,19,9,11,8,18,10,7,6,1,5,3,4,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:34ClONN2N2CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s6;s3;s5s6;s4s9;s8;s8;s10;s12;s13;s14;s1s15s16;s5;s17s19;s9;s9;s3;s11;s11;s12;s13;s2;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7098.inp" -scrdir="/scratch/" chk=000032940.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032940 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 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 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 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 R35 R36 1 2 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 18 6 28 7 9 23 7 11 10 19 7 8 10 12 13 11 21 22 14 24 25 15 26 16 27 17 29 18 30 18 31 20 32 20 33 34 1.7209 1.4412 0.9729 1.3565 1.4328 1.0124 1.3042 1.4992 1.3378 1.3519 1.4964 1.5264 1.5246 1.3777 1.3779 1.541 1.0939 1.0938 1.37 1.0952 1.0952 1.3949 1.085 1.3948 1.0847 1.3905 1.0835 1.395 1.087 1.3951 1.087 1.3905 1.0859 1.3856 1.085 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 6 7 7 9 7 10 2 2 2 7 7 8 3 3 4 6 6 12 3 3 3 11 11 21 5 5 6 4 4 4 9 9 24 8 8 15 8 8 16 10 10 17 12 12 18 13 13 18 14 14 20 1 1 15 5 5 20 17 17 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 28 9 23 23 11 19 7 8 10 8 10 10 4 6 6 12 13 13 11 21 22 21 22 22 6 14 14 9 24 25 24 25 25 15 26 26 16 27 27 17 29 29 18 30 30 18 31 31 20 32 32 15 16 16 20 33 33 19 34 34 109.205 109.2494 126.9437 123.8042 102.84 115.1238 97.179 111.319 109.7647 113.3453 112.842 111.5487 118.5281 120.2955 121.1762 118.7471 118.7451 122.5078 101.3315 111.4964 111.5028 111.4464 111.4468 109.4458 115.3693 126.4643 118.1664 108.0507 109.3199 109.3455 110.8949 110.9107 108.2976 118.7435 122.4987 118.7542 118.7569 123.1879 118.0549 116.7243 123.5278 119.7414 120.0082 119.2006 120.7909 119.9907 119.2338 120.7755 119.7386 120.1483 120.1127 120.0118 119.9954 119.9928 124.0427 115.1609 120.7964 117.9064 121.0111 121.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 28 28 28 9 9 23 23 7 7 7 23 23 23 11 11 7 7 7 19 19 10 10 2 2 8 8 10 10 2 2 7 7 10 10 2 2 7 7 8 8 6 6 13 13 6 6 12 12 3 3 3 21 21 21 22 22 22 5 5 6 6 8 8 26 26 8 8 27 27 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 5 5 33 33 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 11 11 11 10 10 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 7 8 10 4 6 4 6 11 21 22 11 21 22 3 6 9 24 25 6 14 20 33 3 4 3 4 3 4 12 13 12 13 12 13 5 14 5 14 5 14 15 26 15 26 16 27 16 27 4 24 25 4 24 25 4 24 25 17 29 17 29 18 30 18 30 18 31 18 31 20 32 20 32 1 16 1 16 1 15 1 15 19 34 19 34 17 34 17 34 76.1274 -165.3245 -41.3249 -0.0548 -179.8667 179.3562 -0.4558 0.1254 -118.5404 118.7945 -179.308 62.0262 -60.639 -0.0496 179.7606 0.1268 -120.6542 120.942 -179.9925 0.008 -0.008 -179.9842 -63.2288 116.9643 179.8046 -0.0022 51.7883 -128.0186 -177.0197 3.0258 -68.6859 111.3595 59.9974 -119.9572 146.1356 -33.8649 38.9511 -141.0493 -89.9989 90.0006 -179.9435 0.7526 0.0092 -179.2946 179.9472 0.1331 -0.0055 -179.8197 -0.1537 119.6401 -119.9881 118.548 -121.6582 -1.2864 -118.863 0.9307 121.3026 -0.0094 179.0567 179.9911 -0.9428 -0.015 -179.8559 179.3153 -0.5256 0.0076 -179.9538 179.8314 -0.13 0.0103 179.7813 -179.0931 0.6779 179.9854 0.0174 -0.1764 179.8557 -179.9816 -0.0136 -0.0208 179.9472 -0.0106 179.9389 -179.7817 0.1678 0.0097 -179.9398 179.9846 0.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10409 LenP2D= 33919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00226 0.00359 0.00587 0.00793 0.01589 0.01807 0.02056 0.02154 0.02156 0.02158 0.02161 0.02213 0.02216 0.02228 0.02248 0.02255 0.02280 0.02327 0.02337 0.02363 0.02402 0.02459 0.02531 0.02845 0.04489 0.04849 0.05569 0.05907 0.06975 0.08357 0.08471 0.09094 0.10658 0.11356 0.11428 0.12408 0.14647 0.15611 0.15985 0.16002 0.16006 0.16033 0.16062 0.16110 0.16361 0.17594 0.19723 0.21156 0.21915 0.22055 0.22293 0.22438 0.23365 0.23867 0.25005 0.25497 0.25697 0.26793 0.28410 0.29626 0.31762 0.32111 0.32325 0.34199 0.34232 0.34338 0.34353 0.34981 0.35163 0.35178 0.35317 0.35395 0.35519 0.35532 0.35685 0.35962 0.38199 0.41642 0.42614 0.43487 0.44290 0.44986 0.45310 0.46523 0.46635 0.47697 0.48452 0.48616 0.50149 0.50888 0.51820 0.53663 0.53955 0.59928 0.62059 RFO step: Lambda=-2.66011020D-07. 1 2 3 0.00177007 0.00000248 0.00000000 0.00000201 0.00000037 0.00000037 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 R35 R36 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 A59 A60 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.45670 2.81383 1.87974 2.66969 2.81203 1.95939 2.48361 2.84510 2.59543 2.57049 2.90481 2.88981 2.94380 2.67712 2.67096 2.97901 2.08522 2.09430 2.67404 2.08600 2.08942 2.66640 2.06650 2.67261 2.06423 2.66917 2.06339 2.66164 2.06675 2.65676 2.06679 2.66782 2.06936 2.66912 2.07062 2.06744 1.86281 1.87699 2.00428 2.14133 1.84998 2.07816 1.86871 1.87409 1.84495 1.96703 1.94396 1.95713 2.04044 2.03705 2.20027 2.10607 2.09570 2.08095 1.77383 1.94524 1.93551 1.96125 1.95438 1.89267 2.02190 2.11651 2.14113 1.86383 1.91663 1.88717 1.97053 1.94584 1.87845 2.10750 2.09537 2.07994 2.10782 2.07539 2.09990 2.08159 2.09568 2.10588 2.07194 2.10705 2.10414 2.07130 2.10701 2.10487 2.08307 2.09610 2.10402 2.07708 2.07925 2.12685 2.14620 2.02748 2.10950 2.06082 2.12236 2.10000 0.56650 2.68312 -1.50781 0.13385 -3.11266 2.58424 -0.66227 -0.17699 -2.26957 1.90313 -2.56071 1.62989 -0.48059 -0.01486 -3.04046 -0.10302 -2.24520 1.99296 -3.05031 0.00205 0.00318 -3.14112 -0.94781 2.07799 -3.00465 0.02116 1.06122 -2.19616 -3.01928 0.15547 -0.96561 2.20913 1.24469 -1.86375 1.21075 -1.84023 -0.81293 2.41928 -3.03563 0.19658 -3.10474 0.06639 0.00398 -3.10808 3.10707 -0.04733 -0.00185 3.12693 0.17060 2.27873 -1.88725 2.25183 -1.92322 0.19398 -1.89604 0.21208 2.32928 -0.00589 -3.13956 3.04028 -0.09338 -0.00112 -3.13078 3.11120 -0.01846 -0.00307 3.13713 -3.13167 0.00852 0.00453 -3.13508 3.13815 -0.00146 3.14020 -0.00401 -0.01331 3.12567 -3.13813 0.00608 0.00485 -3.13412 0.00037 -3.13990 3.13997 -0.00030 -0.00438 3.13590 3.14005 -0.00286 -0.00015 -0.00005 -0.00003 -0.00007 0.00005 -0.00012 -0.00003 0.00000 0.00014 -0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00001 0.00003 0.00000 0.00008 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00006 -0.00002 -0.00011 0.00001 -0.00022 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-0.00275 -0.00290 -0.00296 0.00036 0.00050 -0.00101 -0.00089 -0.00082 -0.00027 0.00016 -0.00004 -0.00015 -0.00268 -0.00284 -0.00200 -0.00216 -0.00227 -0.00244 0.00103 0.00062 0.00051 0.00011 0.00092 0.00052 -0.00018 -0.00064 -0.00038 -0.00084 -0.00043 -0.00089 -0.00018 -0.00010 0.00023 0.00031 0.00014 0.00013 -0.00025 -0.00026 0.00122 0.00106 0.00115 0.00127 0.00110 0.00120 0.00134 0.00118 0.00127 -0.00013 -0.00012 0.00036 0.00037 -0.00006 -0.00011 -0.00014 -0.00019 0.00010 0.00001 0.00011 0.00002 -0.00002 0.00005 -0.00004 0.00003 0.00001 -0.00009 0.00006 -0.00004 -0.00003 0.00007 0.00006 0.00016 0.00013 0.00017 0.00006 0.00010 -0.00011 -0.00014 0.00000 -0.00003 3.45591 2.81383 1.87966 2.66937 2.81209 1.95901 2.48365 2.84526 2.59567 2.57050 2.90474 2.88988 2.94359 2.67724 2.67085 2.97890 2.08523 2.09432 2.67392 2.08600 2.08940 2.66625 2.06656 2.67258 2.06425 2.66921 2.06340 2.66184 2.06678 2.65680 2.06683 2.66777 2.06935 2.66920 2.07064 2.06745 1.86287 1.87709 2.00515 2.14147 1.84990 2.07797 1.86861 1.87371 1.84516 1.96675 1.94435 1.95726 2.04040 2.03736 2.19999 2.10581 2.09606 2.08086 1.77364 1.94530 1.93553 1.96145 1.95427 1.89268 2.02219 2.11652 2.14087 1.86380 1.91653 1.88717 1.97049 1.94601 1.87845 2.10757 2.09537 2.07987 2.10779 2.07534 2.09998 2.08176 2.09543 2.10597 2.07204 2.10708 2.10401 2.07154 2.10693 2.10472 2.08292 2.09614 2.10413 2.07724 2.07940 2.12654 2.14632 2.02753 2.10934 2.06087 2.12246 2.09986 0.57117 2.68722 -1.50365 0.13434 -3.11234 2.58597 -0.66071 -0.17803 -2.27076 1.90188 -2.56346 1.62699 -0.48355 -0.01450 -3.03996 -0.10403 -2.24609 1.99214 -3.05058 0.00222 0.00314 -3.14127 -0.95049 2.07515 -3.00665 0.01899 1.05895 -2.19859 -3.01825 0.15609 -0.96510 2.20924 1.24561 -1.86323 1.21057 -1.84087 -0.81331 2.41844 -3.03606 0.19569 -3.10492 0.06629 0.00421 -3.10776 3.10721 -0.04720 -0.00210 3.12667 0.17182 2.27979 -1.88610 2.25310 -1.92212 0.19517 -1.89470 0.21326 2.33056 -0.00602 -3.13967 3.04064 -0.09301 -0.00118 -3.13088 3.11106 -0.01865 -0.00297 3.13714 -3.13156 0.00854 0.00451 -3.13502 3.13812 -0.00142 3.14021 -0.00410 -0.01325 3.12563 -3.13816 0.00615 0.00492 -3.13396 0.00050 -3.13972 3.14003 -0.00019 -0.00449 3.13576 3.14005 -0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000027 0.008430 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.137146e-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 R35 R36 1 2 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 18 6 28 7 9 23 7 11 10 19 7 8 10 12 13 11 21 22 14 24 25 15 26 16 27 17 29 18 30 18 31 20 32 20 33 34 1.8292 1.489 0.9947 1.4127 1.4881 1.0369 1.3143 1.5056 1.3734 1.3602 1.5372 1.5292 1.5578 1.4167 1.4134 1.5764 1.1035 1.1083 1.415 1.1039 1.1057 1.411 1.0935 1.4143 1.0923 1.4125 1.0919 1.4085 1.0937 1.4059 1.0937 1.4117 1.0951 1.4124 1.0957 1.094 -DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 A59 A60 6 7 7 9 7 10 2 2 2 7 7 8 3 3 4 6 6 12 3 3 3 11 11 21 5 5 6 4 4 4 9 9 24 8 8 15 8 8 16 10 10 17 12 12 18 13 13 18 14 14 20 1 1 15 5 5 20 17 17 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 28 9 23 23 11 19 7 8 10 8 10 10 4 6 6 12 13 13 11 21 22 21 22 22 6 14 14 9 24 25 24 25 25 15 26 26 16 27 27 17 29 29 18 30 30 18 31 31 20 32 32 15 16 16 20 33 33 19 34 34 106.7313 107.5434 114.8368 122.6894 105.9963 119.07 107.0694 107.3773 105.7077 112.7025 111.3804 112.1352 116.9084 116.7145 126.0659 120.6689 120.0747 119.2295 101.6329 111.4543 110.8965 112.3715 111.9776 108.4419 115.8465 121.2671 122.6779 106.7899 109.8147 108.1268 112.903 111.4882 107.6274 120.7508 120.0559 119.172 120.769 118.9113 120.3156 119.2665 120.0739 120.6581 118.7131 120.7248 120.5585 118.6769 120.7228 120.6002 119.351 120.0976 120.5513 119.008 119.1323 121.8596 122.9683 116.1662 120.8653 118.0761 121.6025 120.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 28 28 28 9 9 23 23 7 7 7 23 23 23 11 11 7 7 7 19 19 10 10 2 2 8 8 10 10 2 2 7 7 10 10 2 2 7 7 8 8 6 6 13 13 6 6 12 12 3 3 3 21 21 21 22 22 22 5 5 6 6 8 8 26 26 8 8 27 27 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 5 5 33 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 11 11 11 10 10 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 7 8 10 4 6 4 6 11 21 22 11 21 22 3 6 9 24 25 6 14 20 33 3 4 3 4 3 4 12 13 12 13 12 13 5 14 5 14 5 14 15 26 15 26 16 27 16 27 4 24 25 4 24 25 4 24 25 17 29 17 29 18 30 18 30 18 31 18 31 20 32 20 32 1 16 1 16 1 15 1 15 19 34 19 34 17 34 17 32.4578 153.7317 -86.3913 7.6688 -178.3426 148.0659 -37.9455 -10.1408 -130.0368 109.0416 -146.718 93.386 -27.5356 -0.8512 -174.2056 -5.9028 -128.6407 114.1883 -174.77 0.1176 0.1824 -179.9729 -54.3058 119.06 -172.1535 1.2123 60.8036 -125.8306 -172.9918 8.9076 -55.3254 126.574 71.3154 -106.7852 69.3706 -105.4376 -46.5774 138.6144 -173.9286 11.2632 -177.8885 3.8039 0.228 -178.0796 178.0219 -2.712 -0.106 179.1602 9.7748 130.5617 -108.1317 129.0205 -110.1926 11.114 -108.6354 12.1516 133.4581 -0.3374 -179.8833 174.1954 -5.3505 -0.0639 -179.3802 178.2585 -1.0578 -0.1759 179.7441 -179.4317 0.4883 0.2598 -179.6266 179.803 -0.0834 179.9201 -0.2298 -0.7624 179.0877 -179.8018 0.3484 0.2781 -179.5717 0.021 -179.9028 179.9069 -0.0169 -0.251 179.6738 179.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6329999999998 AuxInfo=1/0/N:17,20,14,12,13,15,16,19,9,11,8,18,10,7,6,1,5,3,4,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:34ClONN2N2CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s6;s3;s5s6;s4s9;s8;s8;s10;s12;s13;s14;s1s15s16;s5;s17s19;s9;s9;s3;s11;s11;s12;s13;s2;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.662930 0.000000 8.090167 2.735207 0.000000 6.327634 3.204221 2.287132 0.000000 7.150674 3.564609 3.135439 3.663249 0.000000 6.002329 1.441235 2.475374 2.441449 2.421105 0.000000 6.737673 2.203502 1.356542 1.304181 2.818746 1.496405 0.000000 4.475914 2.450860 3.791904 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3.424359 2.182617 8.506066 7.620789 5.828173 8.216325 8.763545 5.103810 5.822277 5.981896 2.518395 6.249275 6.869480 0.000000 10.153111 4.866536 4.269780 5.978724 2.089353 4.573212 4.830292 5.862357 5.267873 3.327634 6.339421 6.429638 6.780413 3.863867 7.726771 8.026838 3.426896 8.418530 1.095726 2.187131 5.846703 5.009030 3.258464 6.784624 7.235338 6.079205 6.696975 4.591435 4.955063 8.334260 8.817602 4.350155 0.000000 9.757657 5.920189 6.121403 7.234662 3.415634 5.440602 6.174606 6.253265 7.235577 3.889615 7.963317 6.597927 7.027480 3.441910 7.619643 8.001026 2.192871 8.244772 2.179945 1.094043 7.992310 7.007185 5.246547 8.306920 8.918079 6.345597 7.091832 6.047069 4.357986 8.117649 8.736788 2.541704 2.526899 0.000000 0.4428067 0.2052338 0.1585926 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= 231 231 231 232 232 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10327 LenP2D= 33460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1277.97557222490 -1277.99671136842 -0.021139143520 -1278.20576543219 -0.209054063772 -1278.02484472051 0.180920711682 -1278.28997142698 -0.265126706473 -1278.30037546942 -0.010404042440 -1278.30166855977 -0.001293090346 -1278.30184251855 -0.000173958782 -1278.30185707396 -0.000014555404 -1278.30185443296 0.000002640993 -1278.30185387102 0.000000561948 -1278.30185507908 -0.000001208062 -1278.30185528549 -0.000000206416 -1278.30185535631 -0.000000070821 -1278.30185536036 -0.000000004044 -1278.30185536064 -0.000000000281 -1278.30185536069 -0.000000000054 -1278.30185536067 0.000000000020 -1278.30185536 18 1.274683903622e+03 -6.262922634105e+03 2.078709775792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78336161e+00 8.79976660e-01 -5.50776672e-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 34 17 8 7 7 7 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 1 0.046097416 0.007542109 0.010311492 0.026310748 0.016279149 -0.044006461 -0.020170795 0.009640484 -0.012847605 -0.005090043 -0.012765159 0.005530849 -0.007159177 0.002515205 0.015630739 -0.008122924 -0.008423709 0.005296734 0.033286506 0.024053147 0.030518896 -0.044286445 -0.006954340 -0.017937057 -0.013558440 -0.017088203 0.003622304 0.027360050 -0.040252748 -0.005063064 0.011749810 -0.014302456 0.007235563 0.009191045 0.003187099 0.019980507 0.016193621 0.002199066 -0.014232801 -0.007251957 0.024723310 -0.017289901 0.001095004 0.002081011 0.013975865 0.010564075 0.000888164 -0.009306241 -0.004202604 0.017828161 -0.013094152 -0.030302151 -0.005216809 -0.008208780 -0.004010331 -0.008370229 0.023255144 -0.008409939 0.012204884 0.001488242 -0.005071335 -0.006908215 -0.004365512 -0.007816262 -0.001823531 0.004740730 -0.002566729 0.002836189 0.001481696 0.002283085 -0.001943793 0.005977589 0.003700508 -0.006013860 -0.000271686 -0.006139612 -0.001159624 0.001574233 -0.007063176 -0.002120301 -0.002622084 -0.012470979 0.000066086 -0.005829975 0.005185682 -0.004169492 -0.004404846 0.003696226 0.000780785 0.004492746 0.005535891 0.000359194 -0.002572309 -0.001216346 0.005491877 -0.003870490 -0.003239318 0.000484903 0.007455869 -0.004101107 0.004351645 0.003353766 0.046097416 0.014119369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.34587854274 -1278.34592786195 -0.000049319206 -1278.34592698232 0.000000879630 -1278.34592835041 -0.000001368085 -1278.34592842890 -0.000000078492 -1278.34592846354 -0.000000034641 -1278.34592846513 -0.000000001587 -1278.34592846528 -0.000000000159 -1278.34592846533 -0.000000000042 -1278.34592846532 0.000000000005 -1278.34592847 10 1.273074807259e+03 -6.191259641027e+03 2.043725760010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 0.74383 1.22403 0.97452 1.01049 1.08647 0.92785 1.78307 1.80150 1.80305 0.22890 0.22802 0.22734 0.67206 0.90076 0.92655 0.59397 0.96741 0.96990 1.13237 0.85937 0.94462 0.93693 1.16295 1.26031 1.00498 0.37542 0.45031 0.32357 1.15926 0.83100 0.82646 0.76535 0.95661 0.98029 1.14251 0.15291 0.17811 0.44263 1.15988 0.83017 0.88901 0.79257 1.09332 0.87790 0.90755 0.30805 0.01976 0.21143 1.15967 0.83040 0.87621 0.75559 0.96517 1.11964 0.86235 -0.04995 0.29218 0.30314 1.17443 0.81359 0.72943 0.69681 0.91510 0.88703 0.72518 0.07569 0.02873 -0.00482 1.17448 0.81398 0.77609 0.31661 0.83362 0.87898 0.81983 0.07767 -0.03393 0.17995 1.17434 0.81384 0.74842 0.46084 0.87875 0.79535 0.92610 -0.15546 0.22380 -0.18830 1.17436 0.81425 0.73369 0.62911 0.91049 0.82585 0.88600 0.13823 0.12466 0.16856 1.17446 0.81389 0.76701 0.38046 0.85721 0.91461 0.76538 -0.02747 -0.05409 0.21034 1.17437 0.81417 0.73680 0.65133 0.81367 0.86763 0.94495 0.10949 0.14368 0.23264 1.17438 0.81396 0.75489 0.53694 0.91549 0.76034 0.93759 0.04897 0.20924 0.17181 1.17439 0.81400 0.75325 0.55912 0.90513 0.75206 0.95505 0.02318 0.21476 0.22295 1.17437 0.81399 0.75697 0.53852 0.96384 0.90053 0.75707 0.17471 -0.00417 0.20475 1.17437 0.81408 0.75103 0.53599 0.90977 0.78255 0.92943 0.02631 0.22768 0.09368 1.17437 0.81408 0.75089 0.53210 0.91808 0.78227 0.91899 0.05689 0.23216 0.03312 1.17444 0.81412 0.76070 0.52580 0.92210 0.93850 0.73479 -0.04264 0.13936 0.22808 1.17452 0.81397 0.75090 0.65903 0.74692 0.82349 0.95638 -0.03368 0.23665 -0.01752 1.17442 0.81415 0.76932 0.49319 0.94207 0.88511 0.75654 0.16608 0.14439 0.21202 1.17440 0.81416 0.75709 0.52109 0.92786 0.92183 0.76341 -0.00307 0.06449 0.23182 0.51624 0.25383 0.51530 0.26703 0.46915 0.18581 0.51440 0.25705 0.51324 0.25327 0.51374 0.22472 0.50984 0.19427 0.47551 0.15699 0.51138 0.21692 0.51203 0.23472 0.51199 0.23484 0.51415 0.24074 0.51677 0.23885 0.51285 0.25057 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 34 Cl O N N N 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 H -0.069707 -0.450832 -0.435140 -0.089643 -0.114409 -0.041171 0.162719 0.322329 -0.405199 0.198196 -0.488739 -0.323608 -0.373889 -0.280575 -0.244882 -0.212942 -0.195252 -0.110671 -0.357290 -0.173094 0.229925 0.217671 0.345042 0.228551 0.233484 0.261539 0.295896 0.367504 0.271702 0.253245 0.253173 0.245115 0.244376 0.236575 0.00000 -2.28906291e+00 6.52688613e-01 5.85458808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8182 1.6590 1.4881 6.2304 -124.1228 -109.1846 -121.5480 -0.1279 -3.4713 0.8266 -5.8376 9.1005 -3.2629 -0.1279 -3.4713 0.8266 -223.5380 -0.6656 33.9507 -84.6892 0.3428 12.9278 -12.8021 -12.1834 26.3115 -2.1156 -5814.0615 -2331.5144 -663.5680 -327.3731 97.1719 -220.0152 112.6015 120.2692 85.2917 -1306.2024 -1002.9571 -568.4282 37.1747 5.2965 -26.3694 0 -1278.3459285 4.107E-9 5.596E-5 -4.3401451,6.7660164,-2.4258713,-0.0950575,-2.5808555,0.6145618 C01 [X(C15H14Cl1N3O1)] -2.2890629 0.6526886 0.5854588 @ -0.000147117 -0.000037167 -0.000021211 0.000024951 -0.000057187 0.000045283 0.000019270 0.000181655 -0.000041870 -0.000005546 0.000037679 -0.000011161 -0.000164316 -0.000001570 0.000007121 -0.000074376 0.000053642 0.000040427 -0.000031097 -0.000057213 -0.000024077 0.000015688 0.000011138 -0.000135290 -0.000028873 -0.000017265 0.000066105 0.000146257 0.000037623 -0.000039014 -0.000002365 -0.000031738 -0.000062312 0.000078290 0.000001442 0.000042867 0.000005939 0.000008571 0.000026701 -0.000035677 -0.000077837 -0.000003072 -0.000138230 -0.000040277 0.000030206 -0.000057248 -0.000014338 0.000038948 -0.000040614 0.000050105 0.000021824 0.000268617 0.000059055 -0.000040882 0.000031837 -0.000058808 -0.000001064 0.000067477 0.000054561 0.000016021 -0.000008462 0.000005816 -0.000007797 0.000001694 -0.000006926 -0.000008497 0.000056142 -0.000106818 0.000032372 0.000009610 0.000006010 0.000013620 -0.000002688 0.000005826 0.000026191 -0.000005172 -0.000013460 0.000009541 -0.000014115 -0.000013181 -0.000005639 0.000014271 0.000032984 0.000003530 0.000005119 -0.000020521 -0.000009823 0.000016262 0.000001615 -0.000002776 0.000008190 -0.000001148 -0.000010880 0.000011054 -0.000003519 0.000001894 -0.000010635 0.000020117 0.000007119 -0.000014136 -0.000008865 -0.000004406 273.6329999999998 AuxInfo=1/0/N:17,20,14,12,13,15,16,19,9,11,8,18,10,7,6,1,5,3,4,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:34ClONN2N2CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s6;s3;s5s6;s4s9;s8;s8;s10;s12;s13;s14;s1s15s16;s5;s17s19;s9;s9;s3;s11;s11;s12;s13;s2;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000032940 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:17,20,14,12,13,15,16,19,9,11,8,18,10,7,6,1,5,3,4,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:34ClONN2N2CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s6;s3;s5s6;s4s9;s8;s8;s10;s12;s13;s14;s1s15s16;s5;s17s19;s9;s9;s3;s11;s11;s12;s13;s2;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32072.inp" -scrdir="/scratch/" chk=000032940-Freq.chk nprocshared=8 mem=31GB #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 000032940 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 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 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 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| 0.000320 0.000071 0.072249 0.019382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.887709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.1131442601 236 548 236 75 75 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 34 34 34 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 0 273.6329999999998 AuxInfo=1/0/N:17,20,14,12,13,15,16,19,9,11,8,18,10,7,6,1,5,3,4,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:34ClONN2N2CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s6;s3;s5s6;s4s9;s8;s8;s10;s12;s13;s14;s1s15s16;s5;s17s19;s9;s9;s3;s11;s11;s12;s13;s2;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.765220 0.000000 8.329228 2.886363 0.000000 6.642575 3.489289 2.324591 0.000000 8.241373 2.980937 2.763429 4.129651 0.000000 6.169900 1.489015 2.512205 2.543399 2.485673 0.000000 6.937289 2.433871 1.412740 1.314272 2.919960 1.537161 0.000000 4.641276 2.432244 3.839401 2.922046 3.805840 1.529221 2.552614 0.000000 9.062591 4.254355 1.488065 2.474472 4.049105 3.782531 2.340411 4.881027 0.000000 6.880956 2.428959 3.069082 3.650288 1.373440 1.557794 2.556465 2.561335 4.394875 0.000000 8.038836 4.474431 2.376021 1.505565 4.794380 3.762357 2.254909 4.395837 1.576425 4.699373 0.000000 4.109862 3.769990 4.480200 3.009833 4.474525 2.560377 3.102280 1.416670 5.246151 3.240243 4.482646 0.000000 4.112033 2.697311 4.858568 4.040656 4.775208 2.550010 3.686095 1.413412 5.953116 3.546173 5.463149 2.441354 0.000000 6.449364 3.436187 4.459515 4.686538 2.430248 2.609477 3.785851 2.917908 5.722694 1.415039 5.873670 3.308489 3.697313 0.000000 2.797957 4.882400 5.844236 4.163866 5.808938 3.860548 4.443654 2.458043 6.534949 4.514273 5.596157 1.410996 2.828382 4.298960 0.000000 2.797582 4.107408 6.143535 4.966962 6.048731 3.856332 4.874256 2.458292 7.120919 4.743648 6.415195 2.828782 1.414286 4.610615 2.459835 0.000000 7.568196 4.567222 5.348096 5.883872 2.819018 3.890363 4.929013 4.330295 6.580414 2.439591 6.930879 4.620295 5.043326 1.412464 5.525735 5.890258 0.000000 1.829207 4.991354 6.534287 4.995146 6.459390 4.340797 5.155669 2.812072 7.348655 5.112277 6.451344 2.425753 2.425910 4.839858 1.408479 1.405897 6.080017 0.000000 9.098297 4.182133 3.991557 5.395120 1.360246 3.749889 4.242282 4.917466 5.144640 2.356280 5.992318 5.463756 5.828281 2.768876 6.718655 7.024155 2.421765 7.386031 0.000000 8.851471 4.882843 5.165727 6.194278 2.436442 4.348731 5.124304 5.178554 6.341407 2.796227 6.991164 5.573262 5.988683 2.437804 6.648237 7.006470 1.411749 7.274119 1.412437 0.000000 9.812034 4.684703 2.152464 3.298800 4.775636 4.523354 3.165412 5.648903 1.103452 5.217534 2.242069 6.148809 6.571822 6.597196 7.405518 7.764567 7.443975 8.108997 5.846989 7.126021 0.000000 9.680879 5.021342 2.149188 3.156956 4.137365 4.387037 3.021405 5.516229 1.108255 4.672302 2.240762 5.720107 6.707337 5.920799 7.028788 7.861011 6.597370 7.976897 5.018274 6.212807 1.794311 0.000000 8.763938 2.988331 1.036864 3.177928 1.977256 2.679733 2.074000 4.159582 2.226216 2.696398 3.316017 4.848105 5.177574 4.072912 6.250490 6.514026 4.740678 6.943456 3.079747 4.351806 2.816503 2.490208 0.000000 8.321122 5.418647 3.225473 2.147548 5.373127 4.513983 3.056052 5.012431 2.249015 5.283116 1.103863 4.801822 6.173647 6.337969 5.822601 7.005964 7.322773 6.834216 6.457600 7.384086 2.945670 2.430452 4.031880 0.000000 8.210095 4.817887 3.053081 2.127218 5.644111 4.353749 2.946188 4.853568 2.232619 5.496042 1.105672 5.030250 5.713894 6.687102 6.007728 6.595418 7.820791 6.705929 6.898423 7.922482 2.409628 3.051390 4.066386 1.783320 0.000000 4.963709 4.185981 4.185448 2.686766 4.250156 2.770049 2.902684 2.180506 4.771396 3.206542 4.012396 1.093545 3.434747 3.382377 2.165863 3.921993 4.555364 3.415203 5.181381 5.355357 5.769967 5.070633 4.530623 4.138181 4.728310 0.000000 4.977580 2.257474 4.863408 4.480817 4.771840 2.733143 3.919981 2.164207 6.058476 3.713223 5.776096 3.426506 1.092343 4.010525 3.920611 2.180142 5.267858 3.421685 5.818905 6.074189 6.537144 6.880273 5.118859 6.618880 5.949034 4.331556 0.000000 7.671282 0.994717 2.324174 3.511424 2.891344 2.014802 2.379523 3.242379 3.675249 2.793531 4.180792 4.475536 3.642050 4.013694 5.677460 5.044131 5.005011 5.886362 4.107921 5.052961 3.953905 4.457936 2.396670 5.182427 4.497503 4.718411 3.181757 0.000000 5.426071 3.685606 5.042275 4.806535 3.412554 2.829025 4.108981 2.529103 6.256986 2.177866 6.151920 2.752287 3.116124 1.091897 3.472974 3.773236 2.181774 3.902070 3.860457 3.433675 7.146496 6.550301 4.839097 6.593719 6.886310 3.075748 3.619399 4.449381 0.000000 2.926532 5.878902 6.524172 4.692485 6.509114 4.741446 5.142346 3.451607 7.059094 5.269631 6.014242 2.182637 3.921993 4.973123 1.093677 3.447810 6.077496 2.178600 7.341170 7.202377 7.978116 7.446474 6.940343 6.046716 6.456044 2.502907 5.014199 6.624998 4.164615 0.000000 2.927688 4.715930 6.993556 5.916254 6.881445 4.734336 5.791459 3.451306 7.999587 5.611441 7.320691 3.922453 2.185601 5.439680 3.448549 1.093697 6.649777 2.176731 7.826386 7.774471 8.561925 8.795620 7.355378 7.964297 7.404155 5.015591 2.524427 5.646661 4.598374 4.347368 0.000000 7.571731 5.454621 6.404520 6.759882 3.914056 4.781815 5.888925 4.964339 7.617793 3.435224 7.875932 5.108968 5.538486 2.178416 5.788933 6.177582 1.095057 6.270986 3.424360 2.182618 8.506066 7.620790 5.828174 8.216324 8.763545 5.103810 5.822278 5.981897 2.518395 6.249275 6.869480 0.000000 10.153111 4.866536 4.269780 5.978724 2.089353 4.573213 4.830291 5.862356 5.267873 3.327634 6.339422 6.429638 6.780413 3.863867 7.726771 8.026838 3.426896 8.418529 1.095725 2.187130 5.846704 5.009030 3.258465 6.784624 7.235338 6.079205 6.696975 4.591435 4.955063 8.334260 8.817601 4.350156 0.000000 9.757657 5.920189 6.121403 7.234662 3.415635 5.440602 6.174606 6.253265 7.235577 3.889615 7.963317 6.597928 7.027480 3.441910 7.619644 8.001027 2.192872 8.244771 2.179946 1.094043 7.992310 7.007185 5.246548 8.306920 8.918080 6.345597 7.091832 6.047070 4.357986 8.117650 8.736788 2.541705 2.526899 0.000000 C15H14ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:17,20,14,12,13,15,16,19,9,11,8,18,10,7,6,1,5,3,4,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.2,19.2/rA:34ClONN2N2CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s6;s3;s5s6;s4s9;s8;s8;s10;s12;s13;s14;s1s15s16;s5;s17s19;s9;s9;s3;s11;s11;s12;s13;s2;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4428067 0.2052338 0.1585926 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= 11628 NPrTT= 59114 LenC2= 10327 LenP2D= 33460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1278.06352195974 -1278.07537972356 -0.011857763822 -1278.25998019831 -0.184600474749 -1278.19422017488 0.065760023427 -1278.33889201101 -0.144671836130 -1278.34502551420 -0.006133503195 -1278.34568603318 -0.000660518971 -1278.34581029248 -0.000124259308 -1278.34582756334 -0.000017270859 -1278.34585476510 -0.000027201758 -1278.34585440726 0.000000357836 -1278.34585515287 -0.000000745602 -1278.34585533914 -0.000000186270 -1278.34585537166 -0.000000032526 -1278.34585537407 -0.000000002413 -1278.34585537438 -0.000000000311 -1278.34585537440 -0.000000000016 -1278.34585537441 -0.000000000011 -1278.34585537 18 1.273075171268e+03 -6.191260126400e+03 2.043725955497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 4160749568 MDV= 3769497610 LenX= 3769497610 LenY= 3769441473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728627. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.50D+02 8.37D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.40D+02 2.97D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.51D-01 1.23D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 7.12D-04 3.94D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.61D-07 3.04D-05. 10 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.00D-11 2.85D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.42D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.790 0.222 181.443 2.885 -0.956 137.737 455.489 3.718 300.293 23.811 0.124 287.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2179.900S Wed May 3 00:43:19 2017 -100.69407 -18.76736 -14.02404 -14.00518 -13.97743 -9.98956 -9.96676 -9.96451 -9.96022 -9.95897 -9.94196 -9.93570 -9.93419 -9.93064 -9.92134 -9.91802 -9.91268 -9.91216 -9.90925 -9.90574 -9.17309 -6.99875 -6.98520 -6.98486 -0.94377 -0.89371 -0.88598 -0.80229 -0.77859 -0.76002 -0.74958 -0.72959 -0.69318 -0.68147 -0.67152 -0.62496 -0.59173 -0.57348 -0.56131 -0.55756 -0.53094 -0.50855 -0.49046 -0.48347 -0.46088 -0.44955 -0.44116 -0.43018 -0.41842 -0.40879 -0.40473 -0.39444 -0.38456 -0.37885 -0.37614 -0.37474 -0.36605 -0.34863 -0.34463 -0.34044 -0.33507 -0.32160 -0.31701 -0.30843 -0.28049 -0.27813 -0.27582 -0.26110 -0.26003 -0.24041 -0.23185 -0.22641 -0.21476 -0.20557 -0.18212 -0.08503 -0.07085 -0.04095 -0.03847 -0.01843 -0.00664 0.04976 0.06427 0.08309 0.08441 0.09056 0.09460 0.10284 0.10295 0.11267 0.11495 0.12813 0.13202 0.13929 0.14941 0.15186 0.15677 0.15985 0.17165 0.17391 0.18720 0.19303 0.20168 0.21231 0.21502 0.22670 0.23033 0.23566 0.24445 0.25151 0.25460 0.25607 0.25902 0.26711 0.27564 0.28996 0.29205 0.29325 0.30574 0.31372 0.32157 0.32249 0.33187 0.33803 0.34618 0.35496 0.35543 0.35972 0.36537 0.36718 0.37164 0.37789 0.38266 0.38751 0.40217 0.40671 0.41270 0.41697 0.42797 0.43096 0.44136 0.44666 0.45382 0.46223 0.47753 0.48595 0.49720 0.50566 0.52103 0.52513 0.53138 0.53594 0.55444 0.56713 0.57384 0.58329 0.59554 0.61493 0.62222 0.62763 0.63786 0.64510 0.65808 0.67097 0.67498 0.69973 0.70334 0.70650 0.72528 0.75843 0.76454 0.78749 0.81111 0.82685 0.83910 0.85144 0.87347 0.87720 0.88938 0.90205 0.91328 0.91973 0.94783 0.96271 0.96826 0.98175 0.99069 0.99959 1.01669 1.05119 1.06009 1.06474 1.07732 1.09450 1.10658 1.11599 1.14598 1.16492 1.17061 1.19697 1.21991 1.27227 1.31282 1.33405 1.36285 1.38577 1.42071 1.44485 1.48102 1.49553 1.59343 1.83117 5.88387 5.91489 5.91993 8.81351 22.28952 22.37946 22.48331 22.50873 22.52262 22.55059 22.57208 22.58059 22.61460 22.62052 22.64401 22.70374 22.71971 22.73663 22.78406 31.49446 31.52631 31.60936 41.57062 217.71475 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 34 Cl O N N N 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 H -0.069735 -0.450839 -0.435161 -0.089685 -0.114275 -0.041029 0.162734 0.322558 -0.405211 0.198009 -0.488710 -0.323816 -0.373890 -0.280585 -0.244870 -0.212904 -0.195244 -0.110673 -0.357298 -0.173088 0.229932 0.217668 0.344990 0.228558 0.233473 0.261570 0.295911 0.367487 0.271687 0.253227 0.253166 0.245117 0.244362 0.236567 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 20 Cl O N N N C C C C C C C C C C C C C C C -0.069735 -0.083352 -0.090171 -0.089685 -0.114275 -0.041029 0.162734 0.322558 0.042389 0.198009 -0.026680 -0.062245 -0.077979 -0.008898 0.008357 0.040261 0.049873 -0.110673 -0.112937 0.063479 0.00000 2.19883109e+00 9.28969535e-01 -5.56241939e-01 2.52789937e+02 2.22053821e-01 1.81443122e+02 2.88528999e+00 -9.56382199e-01 1.37736817e+02 -8.7116 -7.0488 -4.9831 -0.0015 -0.0012 0.0011 25.6267 35.5294 53.5299 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 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|A|A|A 25.5588 35.5216 53.4945 57.8244 80.4078 109.5239 139.1476 158.7553 164.0082 192.1682 240.9861 251.6328 284.0429 294.6824 308.7615 322.1482 347.1124 372.9176 403.7924 409.3899 450.7992 477.5641 504.3058 547.5475 619.1528 624.2683 644.5930 685.2356 689.2791 696.2392 720.0947 752.6179 787.6349 801.7868 813.3082 825.5004 834.8929 857.9055 902.4150 909.7766 910.0692 937.8597 950.6531 955.4543 966.9349 976.4898 981.0973 1002.8738 1007.0435 1018.5151 1033.5573 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