Gaussian 09 GINC-KIMIK2020 CBGUSER 000155535 EM64L-G09RevD.01 31-Aug-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 471.51650959999995 0 1 AuxInfo=1/0/N:27,28,22,29,20,25,26,19,21,23,17,18,24,2,3,1,4,5,6,13,16,15,14,11,12,9,10,7,8/E:(1,2)(6,7)(14,15)(17,18,19)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:33ClClClFFFO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;s7s8;s9s10;s11s12;s13;s14s17;s15s17;;s1s18s20;s19s20;s13;s4s5s6s20;s2s23;s3s23;s25;s26;s16s27s28;s13;s22;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19125.inp" -scrdir="/scratch/" chk=000155535.chk nprocshared=4 mem=7GB #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 000155535 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 35 35 35 19 19 19 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 17 17 18 19 20 20 20 22 23 23 25 26 27 27 28 28 21 25 26 24 24 24 14 14 15 15 16 16 17 23 30 18 19 29 18 19 21 22 21 22 24 31 25 26 27 28 29 32 29 33 1.7358 1.7281 1.7283 1.3644 1.3643 1.3634 1.251 1.251 1.2532 1.2531 1.2548 1.2546 1.4171 1.4038 1.0158 1.4279 1.4235 1.4201 1.3949 1.3949 1.3948 1.3948 1.3949 1.3949 1.4954 1.087 1.4012 1.401 1.395 1.395 1.3947 1.0879 1.395 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 23 7 7 8 9 9 10 11 11 12 13 13 18 14 14 17 15 15 17 21 21 22 1 1 18 19 19 20 13 13 25 4 4 4 5 5 6 2 2 23 3 3 23 25 25 29 26 26 29 16 16 27 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 23 30 30 8 18 18 10 19 19 12 29 29 18 19 19 17 21 21 17 22 22 22 24 24 18 20 20 20 31 31 25 26 26 5 6 20 6 20 20 23 27 27 23 28 28 29 32 32 29 33 33 27 28 28 132.4204 112.8971 114.6823 122.6594 118.6681 118.6724 122.3026 118.8418 118.8556 122.0416 118.9698 118.9886 120.1544 119.8526 119.9929 119.4689 120.527 120.0041 121.2817 118.711 120.0073 120.0021 121.9412 118.0566 120.6761 119.3274 119.9964 119.9971 120.8834 119.1195 120.4427 120.443 119.1143 105.2809 105.729 113.4706 105.7256 113.4491 112.4684 121.2274 118.3359 120.4367 121.2253 118.3294 120.4454 120.0091 118.8897 121.1012 119.9996 118.907 121.0935 119.9862 120.0188 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 30 30 17 17 30 30 7 7 8 8 9 9 10 10 11 11 12 12 13 13 19 19 13 13 18 18 14 14 17 17 15 15 17 17 22 22 24 24 21 21 24 24 21 21 21 22 22 22 13 13 26 26 13 13 25 25 2 2 23 23 3 3 23 23 25 25 32 32 26 26 33 33 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 17 17 17 17 23 23 23 23 18 18 18 18 19 19 19 19 29 29 29 29 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 18 19 18 19 25 26 25 26 17 21 17 21 17 22 17 22 27 28 27 28 14 21 14 21 15 22 15 22 1 20 1 20 20 31 20 31 1 18 1 18 19 31 19 31 4 5 6 4 5 6 2 27 2 27 3 28 3 28 29 32 29 32 29 33 29 33 16 28 16 28 16 27 16 27 90.0233 -90.0592 -89.7695 90.148 -179.9502 0.1158 -0.1603 179.9057 -0.0002 179.9576 179.9824 -0.0598 -179.9775 0.009 -0.0086 179.9779 -0.0007 179.929 179.9861 -0.0842 -0.1257 179.9163 179.9569 -0.0011 0.0638 -179.9225 179.9815 -0.0049 0.0121 -179.9594 179.9697 -0.0018 -179.9729 0.0464 0.0138 -179.9669 -179.9612 0.0107 -0.0168 179.9551 -0.0167 179.9643 -179.9632 0.0178 -179.9538 -59.8528 60.0867 -0.0084 120.0927 -119.9679 0.0443 -179.9344 179.9792 0.0005 -0.044 179.9393 -179.9789 0.0044 -179.9869 0.0098 -0.0075 179.9892 179.9816 -0.0048 -0.0022 -179.9885 179.9395 0.0098 -0.0571 -179.9869 -179.9347 -0.0049 0.0514 179.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 97638 LenC2= 14693 LenP2D= 44849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.92D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00757 0.00876 0.01359 0.01427 0.01569 0.01643 0.01849 0.01924 0.01943 0.01982 0.02028 0.02093 0.02117 0.02140 0.02146 0.02155 0.02157 0.02161 0.02164 0.02356 0.02670 0.03310 0.03823 0.05728 0.08809 0.09727 0.10823 0.10906 0.11315 0.14253 0.15876 0.15929 0.15993 0.17649 0.22938 0.23200 0.23531 0.23654 0.24199 0.24555 0.24745 0.24880 0.24906 0.24986 0.24995 0.24999 0.25004 0.25031 0.25141 0.25474 0.26721 0.27583 0.27783 0.28349 0.31274 0.31787 0.32441 0.33929 0.35004 0.35050 0.35147 0.35549 0.37541 0.39910 0.40607 0.41373 0.42163 0.42582 0.43731 0.44054 0.44349 0.44858 0.45316 0.45729 0.46208 0.46318 0.46537 0.47478 0.48193 0.51012 0.51647 0.52203 0.55002 0.70681 0.79112 0.79595 0.81520 0.81652 0.82173 0.83485 0.98213 1.15260 RFO step: Lambda=-6.76198634D-08. 1 2 0.00031792 0.00000005 0.00000008 0.00000007 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 3.39206 3.42165 3.42865 2.66753 2.66950 2.67379 2.46724 2.41598 2.43609 2.44341 2.43685 2.43697 2.62078 2.65965 1.96035 2.79427 2.79908 2.80538 2.73861 2.71005 2.67313 2.65140 2.68037 2.65190 2.85733 2.06561 2.69792 2.69466 2.64141 2.64647 2.66462 2.06411 2.66133 2.06453 2.27849 1.97498 2.02891 2.15780 2.04303 2.08185 2.16535 2.05729 2.05955 2.17680 2.05283 2.05355 2.06806 2.20329 2.01182 2.05801 2.08589 2.13846 2.14744 2.00605 2.12558 2.07139 2.13883 2.07260 2.11028 2.08204 2.09035 2.12582 2.05681 2.09979 2.07203 2.17226 2.03220 1.85759 1.85634 1.94255 1.86383 1.96774 1.96826 2.06596 2.07304 2.14407 2.09559 2.05094 2.13602 2.05575 2.13051 2.09683 2.06269 2.12579 2.09451 2.07521 2.07375 2.13416 2.66092 -0.47343 -0.52615 2.62268 2.49944 -0.77085 -0.59552 2.41737 0.74872 -2.43540 -2.35990 0.73916 2.81096 -0.42655 -0.37684 2.66883 0.00487 -3.12423 -3.13880 0.01528 -0.06579 3.11970 3.06934 -0.02835 -0.14851 3.09543 3.00012 -0.03912 0.14854 -3.02770 -3.03762 0.06932 -2.97993 0.11956 0.06707 -3.11663 3.06572 -0.04179 -0.04663 3.12905 -0.02480 -3.12327 3.08867 -0.00980 -3.09462 -1.00868 1.10389 0.07624 2.16217 -2.00844 -0.08788 3.06994 -3.11101 0.04681 0.02683 -3.07553 3.04239 -0.05997 -3.13320 -0.00664 -0.00790 3.11867 -3.06959 0.05085 0.03372 -3.12903 3.13315 -0.02138 0.00629 3.13493 3.13751 0.00885 0.01668 -3.11198 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 0.00007 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00005 -0.00006 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00014 0.00009 0.00011 0.00001 -0.00010 0.00004 -0.00008 -0.00003 -0.00006 -0.00007 -0.00009 0.00019 0.00019 0.00015 0.00014 -0.00014 -0.00014 0.00014 0.00014 0.00006 0.00008 0.00004 0.00006 -0.00008 -0.00008 -0.00006 -0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00005 -0.00005 -0.00007 0.00006 0.00004 0.00007 0.00006 0.00013 0.00012 0.00011 0.00012 0.00011 0.00010 -0.00017 -0.00014 -0.00006 -0.00004 0.00024 0.00016 0.00012 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00009 -0.00010 -0.00001 -0.00002 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00010 0.00002 0.00001 -0.00004 0.00000 -0.00008 0.00010 -0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00010 0.00006 0.00000 -0.00004 0.00005 0.00002 -0.00003 -0.00003 0.00004 0.00001 0.00000 -0.00004 0.00001 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0.00039 0.00028 -0.00017 -0.00016 0.00033 0.00035 -0.00026 -0.00021 -0.00029 -0.00024 0.00015 0.00027 0.00018 0.00030 0.00014 0.00015 0.00009 0.00010 -0.00012 0.00005 -0.00022 -0.00005 0.00001 0.00001 0.00006 0.00006 0.00005 -0.00012 0.00000 -0.00017 0.00003 0.00002 0.00008 0.00009 0.00007 0.00013 -0.00018 -0.00011 -0.00006 0.00001 0.00011 0.00019 -0.00002 0.00006 -0.00001 0.00003 -0.00008 -0.00004 0.00001 -0.00001 -0.00007 -0.00010 0.00009 0.00007 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00003 3.39206 3.42174 3.42867 2.66751 2.66947 2.67377 2.46716 2.41606 2.43608 2.44337 2.43686 2.43698 2.62072 2.65970 1.96034 2.79423 2.79908 2.80537 2.73861 2.71011 2.67313 2.65140 2.68037 2.65190 2.85733 2.06561 2.69786 2.69467 2.64141 2.64646 2.66462 2.06410 2.66135 2.06452 2.27847 1.97509 2.02884 2.15775 2.04311 2.08182 2.16533 2.05721 2.05965 2.17678 2.05284 2.05356 2.06803 2.20335 2.01178 2.05798 2.08588 2.13851 2.14756 2.00595 2.12555 2.07134 2.13888 2.07260 2.11017 2.08215 2.09035 2.12589 2.05674 2.09978 2.07204 2.17228 2.03216 1.85752 1.85627 1.94258 1.86382 1.96781 1.96828 2.06598 2.07298 2.14411 2.09555 2.05095 2.13606 2.05575 2.13053 2.09681 2.06267 2.12580 2.09453 2.07520 2.07376 2.13415 2.66078 -0.47354 -0.52579 2.62309 2.49963 -0.77080 -0.59587 2.41689 0.74894 -2.43523 -2.35983 0.73918 2.81131 -0.42632 -0.37645 2.66911 0.00470 -3.12439 -3.13847 0.01563 -0.06605 3.11949 3.06905 -0.02860 -0.14836 3.09570 3.00030 -0.03882 0.14868 -3.02756 -3.03753 0.06941 -2.98005 0.11961 0.06685 -3.11668 3.06572 -0.04178 -0.04657 3.12911 -0.02475 -3.12339 3.08867 -0.00997 -3.09458 -1.00867 1.10397 0.07633 2.16224 -2.00830 -0.08806 3.06983 -3.11107 0.04682 0.02694 -3.07534 3.04236 -0.05991 -3.13321 -0.00660 -0.00798 3.11863 -3.06957 0.05084 0.03365 -3.12912 3.13324 -0.02131 0.00633 3.13496 3.13750 0.00886 0.01669 -3.11195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.001463 0.000318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.684357e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 17 17 18 19 20 20 20 22 23 23 25 26 27 27 28 28 21 25 26 24 24 24 14 14 15 15 16 16 17 23 30 18 19 29 18 19 21 22 21 22 24 31 25 26 27 28 29 32 29 33 1.795 1.8107 1.8144 1.4116 1.4126 1.4149 1.3056 1.2785 1.2891 1.293 1.2895 1.2896 1.3869 1.4074 1.0374 1.4787 1.4812 1.4845 1.4492 1.4341 1.4146 1.4031 1.4184 1.4033 1.512 1.0931 1.4277 1.426 1.3978 1.4005 1.4101 1.0923 1.4083 1.0925 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 23 7 7 8 9 9 10 11 11 12 13 13 18 14 14 17 15 15 17 21 21 22 1 1 18 19 19 20 13 13 25 4 4 4 5 5 6 2 2 23 3 3 23 25 25 29 26 26 29 16 16 27 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 23 30 30 8 18 18 10 19 19 12 29 29 18 19 19 17 21 21 17 22 22 22 24 24 18 20 20 20 31 31 25 26 26 5 6 20 6 20 20 23 27 27 23 28 28 29 32 32 29 33 33 27 28 28 130.5479 113.1579 116.248 123.6327 117.0571 119.2812 124.0652 117.8738 118.0034 124.7214 117.6186 117.6599 118.4909 126.2393 115.2687 117.9151 119.5127 122.525 123.0391 114.9381 121.787 118.6821 122.546 118.7512 120.9104 119.2922 119.7681 121.8002 117.8463 120.3093 118.7186 124.4614 116.4367 106.4323 106.3603 111.2997 106.7893 112.7429 112.7729 118.3707 118.7766 122.8464 120.0686 117.5103 122.3847 117.786 122.0692 120.1393 118.1834 121.7989 120.0066 118.9005 118.8168 122.2786 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 30 30 17 17 30 30 7 7 8 8 9 9 10 10 11 11 12 12 13 13 19 19 13 13 18 18 14 14 17 17 15 15 17 17 22 22 24 24 21 21 24 24 21 21 21 22 22 22 13 13 26 26 13 13 25 25 2 2 23 23 3 3 23 23 25 25 32 32 26 26 33 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 17 17 17 17 23 23 23 23 18 18 18 18 19 19 19 19 29 29 29 29 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 18 19 18 19 25 26 25 26 17 21 17 21 17 22 17 22 27 28 27 28 14 21 14 21 15 22 15 22 1 20 1 20 20 31 20 31 1 18 1 18 19 31 19 31 4 5 6 4 5 6 2 27 2 27 3 28 3 28 29 32 29 32 29 33 29 33 16 28 16 28 16 27 16 152.4596 -27.1253 -30.1463 150.2687 143.2076 -44.1664 -34.1209 138.5051 42.8988 -139.5381 -135.2123 42.3509 161.0563 -24.4397 -21.5913 152.9126 0.279 -179.0054 -179.8401 0.8755 -3.7696 178.7455 175.8602 -1.6246 -8.509 177.3553 171.8944 -2.2413 8.511 -173.4745 -174.0429 3.9716 -170.7372 6.8503 3.8427 -178.5698 175.6525 -2.3942 -2.6718 179.2814 -1.4212 -178.9502 176.9677 -0.5613 -177.3084 -57.7934 63.2484 4.3683 123.8833 -115.0749 -5.0351 175.8947 -178.248 2.6818 1.5372 -176.2147 174.3158 -3.436 -179.5193 -0.3802 -0.4527 178.6864 -175.8743 2.9136 1.9321 -179.28 179.5165 -1.2251 0.3601 179.6185 179.7662 0.5072 0.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 471.51650959999995 AuxInfo=1/0/N:27,28,22,29,20,25,26,19,21,23,17,18,24,2,3,1,4,5,6,13,16,15,14,11,12,9,10,7,8/E:(1,2)(6,7)(14,15)(17,18,19)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:33ClClClFFFO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;s7s8;s9s10;s11s12;s13;s14s17;s15s17;;s1s18s20;s19s20;s13;s4s5s6s20;s2s23;s3s23;s25;s26;s16s27s28;s13;s22;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.819939 0.000000 5.072618 5.458398 0.000000 4.408254 9.225780 5.930709 0.000000 3.042651 9.378684 5.433258 2.168859 0.000000 3.032136 9.150232 6.440877 2.174614 2.174469 0.000000 4.266765 3.966909 3.817361 7.111813 6.486420 6.468479 0.000000 2.500474 6.112221 4.579666 6.384307 5.275534 5.260023 2.195221 0.000000 6.623960 6.162545 4.589926 4.649161 5.922801 5.910389 6.228985 7.026812 0.000000 6.664475 4.023595 3.843443 6.131180 6.880082 6.863433 4.856933 6.252617 2.195260 0.000000 10.531100 5.202223 6.249552 11.935924 11.634427 12.315482 6.877773 8.777182 8.820198 6.915046 0.000000 9.831800 6.249093 5.203859 11.063572 10.576893 11.606007 6.843672 8.393334 8.427258 6.874946 2.195221 0.000000 5.160490 3.020290 3.020203 6.340096 6.382684 6.363334 2.405094 4.060097 4.091949 2.462122 6.329754 6.330394 0.000000 3.017133 5.006021 3.719777 6.106031 5.335933 5.318567 1.250959 1.251016 5.994493 5.045055 7.872335 7.580353 2.809259 0.000000 5.948432 5.042262 3.730348 4.904691 5.799197 5.784049 5.022635 5.998863 1.253160 1.253139 7.899212 7.601825 2.839422 4.894466 0.000000 9.578603 5.120268 5.120999 10.905582 10.536764 11.342918 6.207623 7.978036 8.017431 6.244295 1.254767 1.254644 5.626292 7.081963 7.107264 0.000000 4.020255 4.394749 2.809371 4.963600 4.998402 4.980248 2.716743 3.565557 3.580246 2.754136 7.502675 7.190765 1.417099 2.438087 2.456400 6.664911 0.000000 2.725573 5.223274 3.199509 4.805943 4.337973 4.319947 2.305984 2.306083 4.721921 4.147541 8.201737 7.773049 2.437180 1.427879 3.727614 7.327270 1.394900 0.000000 4.525368 5.219512 3.196309 4.088878 4.638620 4.622496 4.111095 4.721220 2.306001 2.306147 8.195439 7.767424 2.433460 3.717329 1.423457 7.321411 1.394880 2.415934 0.000000 2.707477 7.148908 4.150757 2.392242 2.391850 2.377652 4.721712 4.132453 4.095527 4.720526 9.999645 9.294206 4.206824 3.725875 3.706775 9.017623 2.789730 2.415925 2.415856 0.000000 1.735757 6.571061 3.860690 3.693306 3.030995 3.014574 3.574106 2.738578 4.926928 4.954932 9.440297 8.818010 3.712735 2.451046 4.212906 8.493324 2.416016 1.394817 2.789686 1.394904 0.000000 4.007979 6.568045 3.857933 2.694908 3.447612 3.434246 4.935388 4.946964 2.700924 3.559051 9.434732 8.812941 3.710263 4.217554 2.424688 8.488170 2.415989 2.789716 1.394761 1.394869 2.416040 0.000000 6.078077 2.731418 2.731432 7.342807 7.234989 7.520727 2.832317 4.723900 4.762974 2.890868 4.953225 4.953774 1.403825 3.535892 3.568323 4.222468 2.581239 3.452909 3.448763 5.257656 4.734182 4.731096 0.000000 3.046010 8.633953 5.350658 1.364392 1.364271 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0.000000 4.615833 4.999318 3.251454 4.102670 4.745459 4.668895 4.288755 4.716929 2.375132 2.379974 7.816827 7.399157 2.516245 3.788374 1.481209 6.956842 1.434096 2.435395 0.000000 2.779425 6.900192 4.827749 2.414428 2.435839 2.438123 4.774814 4.276758 4.128894 4.759113 10.190339 9.663627 4.283867 3.798217 3.747696 9.293091 2.899235 2.450540 2.452149 0.000000 1.795000 6.340490 4.824811 3.751384 3.070135 3.113747 3.565787 2.928207 4.994720 5.050000 10.031243 9.663311 3.749617 2.499642 4.291885 9.193402 2.511101 1.414562 2.824080 1.418393 0.000000 4.078204 6.307872 4.093946 2.702877 3.531063 3.472019 5.036901 4.983948 2.726842 3.562286 9.154826 8.591551 3.781138 4.270229 2.432095 8.248970 2.478920 2.794710 1.403063 1.403327 2.427306 0.000000 6.555270 2.788085 2.813862 7.257854 7.519447 7.621026 3.839429 5.081608 4.255421 2.601502 5.044884 5.042458 1.407429 4.102030 3.147238 4.314366 2.538113 3.760362 3.193677 5.339008 5.005531 4.568935 0.000000 3.124329 8.362886 6.065400 1.411594 1.412638 1.414907 6.107775 5.329414 5.005631 6.026950 11.599962 10.969968 5.795512 5.067111 4.924260 10.671977 4.410124 3.856348 3.817473 1.512036 2.570145 2.509355 6.824973 0.000000 7.643701 1.810657 4.113307 8.465982 8.821900 8.716205 4.403640 6.047831 5.171605 3.131607 4.161821 4.779496 2.439290 5.012692 4.077024 3.762453 3.709652 4.870133 4.364044 6.553513 6.168424 5.764199 1.427676 8.042393 0.000000 7.113913 4.096149 1.814366 7.330708 7.610838 8.054764 4.893942 5.656726 4.088073 3.051361 4.784578 4.163144 2.507076 4.886801 3.305471 3.766267 3.228623 4.429435 3.529480 5.656021 5.513844 4.776189 1.425951 7.055376 2.425758 0.000000 8.964610 2.769291 4.634582 9.511670 9.964600 9.954847 5.723267 7.278200 5.789724 3.879925 2.765348 3.645808 3.739726 6.318348 4.890284 2.493085 4.958265 6.173943 5.438570 7.739130 7.448442 6.834157 2.481286 9.204881 1.397775 2.823102 0.000000 8.511012 4.624900 2.756908 8.492593 8.888901 9.367278 6.119448 6.956779 4.815050 3.801556 3.642997 2.763607 3.784093 6.221225 4.245197 2.490526 4.600741 5.827015 4.776267 6.978452 6.906007 6.003029 2.476645 8.337083 2.814244 1.400452 2.468320 0.000000 9.322095 4.074332 4.067750 9.492924 9.965456 10.217857 6.444540 7.652394 5.599995 4.134683 2.375223 2.375791 4.233875 6.811930 4.926924 1.484545 5.288571 6.548492 5.576482 7.892914 7.737796 6.904504 2.829880 9.305478 2.404085 2.409900 1.410058 1.408316 0.000000 5.179255 2.628802 4.042347 7.030062 6.914796 6.764197 1.831425 3.577598 5.251113 3.656583 6.740222 7.017489 1.037373 2.435049 3.990375 6.194437 2.032507 2.571335 3.338701 4.756545 3.961322 4.486183 2.085286 6.247446 2.649224 3.321451 4.010690 4.492575 4.737666 0.000000 4.948326 7.026339 4.575223 2.304838 3.773619 3.679896 6.105946 6.051974 2.329181 3.803395 9.487144 8.811892 4.655018 5.362618 2.569570 8.559582 3.449578 3.887495 2.143859 2.170805 3.425500 1.093073 5.247377 2.709348 6.395889 5.297537 7.344912 6.385535 7.308251 5.433636 0.000000 9.820450 2.925130 5.726046 10.447941 10.945232 10.812642 6.376356 8.098016 6.660326 4.651378 2.430314 3.978720 4.621946 7.114411 5.770943 2.699421 5.872438 7.052999 6.372370 8.669985 8.347512 7.770540 3.476933 10.137035 2.183595 3.915182 1.092278 3.450606 2.174394 4.740421 8.269032 0.000000 9.083900 5.717044 2.896023 8.779364 9.177871 9.853886 6.989442 7.579619 5.133571 4.549315 3.972892 2.424818 4.685794 6.959074 4.803146 2.693753 5.339908 6.514437 5.367007 7.455174 7.485501 6.460734 3.472050 8.724768 3.906430 2.183405 3.450019 1.092502 2.171592 5.445976 6.736205 4.339581 0.000000 0.2587316 0.0765291 0.0684513 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= 296 296 296 296 297 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 97638 LenC2= 14453 LenP2D= 44000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.15D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 297 300 300 300 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2844.78079883617 -2844.68710162434 0.093697211826 -2837.47294313935 7.214158484993 -2844.67589420533 -7.202951065975 -2839.97637374693 4.699520458394 -2845.49143443979 -5.515060692860 -2845.12744531499 0.363989124799 -2845.53346729737 -0.406021982373 -2845.57949500139 -0.046027704024 -2845.58046672813 -0.000971726744 -2845.58502786692 -0.004561138790 -2845.58547819826 -0.000450331335 -2845.58551481278 -0.000036614523 -2845.58552251934 -0.000007706562 -2845.58553560701 -0.000013087668 -2845.58555151201 -0.000015904998 -2845.58556427195 -0.000012759942 -2845.58556521853 -0.000000946581 -2845.58569133560 -0.000126117066 -2845.58569489028 -0.000003554683 -2845.58568019555 0.000014694727 -2845.58569513267 -0.000014937119 -2845.58569608597 -0.000000953296 -2845.58569609659 -0.000000010616 -2845.58569610105 -0.000000004467 -2845.58569610134 -0.000000000286 -2845.58569610148 -0.000000000138 -2845.58569610148 -0.000000000004 -2845.58569610 28 2.838268460879e+03 -1.372149526691e+04 4.536230045307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333532 IEndB= 333532 NGot= 939524096 MDV= 939311211 LenX= 939311211 LenY= 939207086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20566562e+00 1.09543954e-01 -1.02143708e+00 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 17 17 17 9 9 9 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.035602129 -0.013845916 0.013602941 0.005771635 0.001046931 -0.039027391 0.028080348 -0.000006014 0.030738009 0.003985023 0.040333348 0.002328487 -0.003015640 -0.020166024 0.038113551 0.025219731 -0.017294169 -0.032191032 -0.045694283 -0.010758425 -0.018778987 0.011234524 -0.044818049 0.002337025 0.032743139 0.038431710 0.013394848 -0.043670570 0.007453877 -0.017156642 -0.038798453 -0.000236085 -0.036388442 0.006018402 -0.001033521 0.053200049 -0.019123592 0.002839122 -0.009062793 -0.005350900 -0.004927608 -0.001250680 -0.006789211 0.004368005 -0.001368479 0.001136407 -0.000031685 -0.000643742 -0.031062927 0.004542171 0.000574048 0.015425234 0.014427036 0.000693865 0.025319463 -0.016329967 0.002812275 -0.002168295 0.016454872 0.001683728 0.002862833 -0.005469152 -0.000480482 0.006994254 0.002697343 0.001643221 0.052481654 0.002115156 -0.010407449 -0.009243588 -0.003397774 -0.003059756 -0.019673670 -0.001258701 0.029632748 -0.043222097 -0.001248833 -0.004028255 -0.002265306 0.000322504 -0.016332469 0.011824205 0.000045527 0.013494665 0.020707913 0.000880382 -0.010150099 -0.005131061 -0.000071839 -0.008541294 -0.001389711 0.005307397 0.000164149 -0.004817416 -0.000176790 0.001075416 -0.003990176 -0.000194828 0.003378967 0.053200049 0.019211446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2845.66841831676 -2845.66847646984 -0.000058153081 -2845.66847317889 0.000003290947 -2845.66847673752 -0.000003558631 -2845.66847694766 -0.000000210135 -2845.66847703441 -0.000000086748 -2845.66847704376 -0.000000009350 -2845.66847704697 -0.000000003218 -2845.66847704723 -0.000000000257 -2845.66847704719 0.000000000043 -2845.66847704724 -0.000000000049 -2845.66847705 11 2.835772748848e+03 -1.352954776091e+04 4.441906250800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333532 IEndB= 333532 NGot= 939524096 MDV= 939311211 LenX= 939311211 LenY= 939207086 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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137.016768 137.016827 37.166432 37.166628 37.166748 29.116225 29.116584 29.116031 29.116446 29.116492 29.116783 22.046989 22.046807 22.046704 22.043908 15.965142 15.956185 15.955093 15.953146 15.955575 15.953304 15.955146 15.954834 15.954297 15.952309 15.952198 15.953060 15.953122 21.398463 21.398333 21.398449 20.478236 20.478981 20.479067 20.497982 20.499013 20.497727 20.497890 20.497803 20.498321 3.287593 2.491046 2.489745 3.866038 3.871493 2.498740 2.774643 2.787630 2.816357 1.933598 1.800085 1.915867 2.397193 2.313702 2.111701 2.324495 2.275601 2.220042 2.145090 2.069334 2.123165 2.149260 2.158817 2.161212 2.063926 2.053701 2.250312 1.816680 1.742489 2.363217 2.710431 2.176862 2.033159 2.010383 2.221119 1.883819 2.180415 1.887763 1.928235 1.705313 2.395397 2.176353 2.301631 1.945002 2.170150 1.809884 1.523336 1.771998 1.945763 2.289926 2.571869 2.591270 2.182390 3.240994 2.279357 2.996745 2.445736 3.215060 1.760643 1.653317 2.361073 1.926759 2.330340 2.339602 2.498185 2.197137 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2.835772748848D+03 PT26732.600S 2017-08-31T20:55:30.000+02:00 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 33 Cl Cl Cl F F F O O O O O O N N N N C C C C C C C C C C C C C H H H H 0.197113 0.033299 0.006894 -0.134213 -0.125692 -0.126215 -0.156488 -0.153448 -0.165069 -0.157534 -0.201606 -0.202250 -0.437817 0.007542 0.014398 0.020574 0.014973 0.602097 0.444770 0.495255 -0.697724 -0.650775 1.011669 0.263681 -0.412882 -0.347077 -0.447364 -0.458410 0.469956 0.328735 0.339850 0.313184 0.310573 0.00000 -24.33267 -18.85847 -18.85425 -18.84085 -18.83889 -18.82677 -18.82672 -14.26590 -14.25246 -14.23857 -14.10855 -10.19271 -10.06363 -10.06008 -10.04359 -10.04005 -10.03350 -10.03194 -10.02910 -10.01547 -10.01101 -9.99948 -9.98092 -9.98030 -9.24873 -9.23995 -9.23609 -7.07544 -7.06598 -7.06216 -7.06073 -7.05935 -7.05192 -7.05135 -7.04808 -7.04746 -1.22269 -1.16590 -1.15084 -1.14685 -1.14177 -1.13706 -1.01090 -0.99575 -0.98245 -0.96240 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8.81826 8.83949 22.14434 22.23005 22.35870 22.49017 22.49738 22.51654 22.52107 22.58356 22.60588 22.61657 22.64843 22.71202 22.71560 31.27218 31.31309 31.31840 31.48985 41.40361 41.42325 41.43417 41.48602 41.51940 41.53492 52.87483 52.90669 53.03469 217.69301 217.72916 217.75463 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 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0.00631 -0.02888 0.00128 -0.06037 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74387 1.22395 0.97557 1.00873 1.10567 0.91971 1.79111 1.79431 1.80115 0.22771 0.22740 0.22709 0.78126 0.82238 0.90643 0.67850 0.73741 0.90045 0.74385 1.22398 0.97514 1.00944 1.09608 0.92916 1.80322 1.80165 1.78213 0.22687 0.22750 0.22882 0.93348 0.90797 0.66221 0.93729 0.94079 0.55234 0.74385 1.22398 0.97524 1.00914 1.09498 0.93234 1.79261 1.80198 1.79245 0.22779 0.22740 0.22793 0.79736 0.91287 0.79425 0.74246 0.94634 0.74546 1.13103 0.86122 1.03202 0.90982 1.41617 1.13668 1.35738 0.49442 0.34320 0.47028 1.13105 0.86121 1.03282 0.91357 1.35290 1.29012 1.26197 0.45402 0.42999 0.41543 1.13105 0.86122 1.03273 0.91362 1.29750 1.40713 1.19983 0.42403 0.49820 0.37988 1.13276 0.85883 0.98878 0.94216 0.97171 1.36144 0.95361 0.27559 0.45232 0.27222 1.13281 0.85872 0.99977 0.93179 1.09899 1.07742 1.09384 0.33400 0.27003 0.32856 1.13278 0.85878 0.99420 0.93261 1.23973 1.03466 1.00664 0.39516 0.27683 0.30072 1.13277 0.85877 0.99211 0.94132 0.95712 1.31518 1.01064 0.24155 0.42666 0.30414 1.13277 0.85880 0.99366 0.92952 1.09594 1.06207 1.12415 0.30339 0.37141 0.31729 1.13277 0.85880 0.99367 0.92936 1.35194 1.04541 0.88486 0.44100 0.36246 0.18854 1.15903 0.83115 0.81244 0.76227 0.93921 1.09926 1.10315 0.07232 0.34342 0.33596 1.15963 0.83054 0.88850 0.66085 0.97131 0.98566 0.95822 0.21426 0.14912 0.18011 1.15964 0.83049 0.89039 0.65293 0.97178 0.98131 0.96085 0.18236 0.18016 0.18743 1.15965 0.83047 0.89442 0.64292 0.99196 0.96875 0.95081 0.16981 0.29993 0.06975 1.17436 0.81394 0.76469 0.32626 0.85079 0.90830 0.81221 -0.04161 -0.01228 0.16810 1.17425 0.81388 0.75114 0.37617 0.91538 0.78622 0.89922 -0.28825 -0.05904 0.19114 1.17429 0.81388 0.75985 0.34415 0.88052 0.82222 0.89362 -0.09714 -0.14630 0.16576 1.17421 0.81399 0.74885 0.39964 0.88419 0.90320 0.86059 -0.12703 -0.26881 0.15830 1.17444 0.81378 0.73509 0.81745 0.86434 0.86715 0.81245 0.10937 0.15081 0.22647 1.17436 0.81387 0.75477 0.64836 0.90654 0.96181 0.75027 0.19778 0.21195 0.17435 1.17434 0.81393 0.76323 0.27999 0.84061 0.82731 0.90867 -0.07794 0.14797 -0.44987 1.17485 0.81375 0.80968 0.34918 0.87362 0.70797 0.71073 0.10659 0.10170 0.07908 1.17442 0.81385 0.73603 0.77431 0.94206 0.84738 0.76404 0.10846 0.24454 -0.05914 1.17443 0.81386 0.73869 0.72530 0.85255 0.85870 0.84027 0.08097 0.24746 -0.08609 1.17434 0.81400 0.75378 0.56004 0.93476 0.76854 0.92569 0.15204 0.18676 0.13477 1.17434 0.81399 0.75392 0.56056 0.88529 0.77020 0.97250 0.11750 0.18571 0.16667 1.17438 0.81398 0.76847 0.36928 0.80285 0.84263 0.93149 -0.08731 0.19771 -0.26226 0.46304 0.16676 0.49787 0.17513 0.49937 0.18223 0.49915 0.18280 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 Cl Cl Cl F F F O O O O O O N N N N C C C C C C C C C C C C C H H H H 0.127315 0.018071 0.011562 -0.152217 -0.143069 -0.145188 -0.209423 -0.125939 -0.172100 -0.180263 -0.189014 -0.188807 -0.458222 0.001795 0.002667 0.021537 0.235252 0.439890 0.389153 0.452870 -0.571341 -0.594062 0.771771 0.272854 -0.345950 -0.246146 -0.404726 -0.400683 0.448771 0.370196 0.326999 0.318399 0.318047 0.00000 5.90564340e-01 -5.65927439e-01 -4.69163513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5011 -1.4384 -1.1925 2.3967 -220.6309 -201.6709 -185.9939 9.4963 4.0618 -4.1791 -17.8656 1.0943 16.7713 9.4963 4.0618 -4.1791 139.6269 67.0791 44.2802 -3.9716 -52.8019 -58.2872 4.6795 15.2040 19.0087 12.1213 -15609.7686 -2853.6152 -2067.2661 856.3186 495.9172 648.2537 -501.4545 224.9942 -451.8615 -2647.0952 -2653.7813 -814.4283 -199.1724 46.6071 221.0326 0 -2845.668477 5.693E-9 2.239E-5 -13.2826652,0.8136209,12.4690442,7.0602996,3.0198831,-3.1070596 C01 [X(C13H4Cl3F3N4O6)] 0.5905643 -0.5659274 -0.4691635 @ -0.000023461 -0.000018617 -0.000011555 -0.000002606 0.000011087 -0.000025360 0.000008907 -0.000009581 -0.000007564 0.000012562 -0.000013712 0.000007578 -0.000000439 0.000011389 -0.000006220 -0.000000451 0.000008593 0.000013929 0.000045175 -0.000005406 0.000020034 0.000035526 -0.000048573 0.000017376 0.000019772 -0.000015605 0.000011392 0.000020764 0.000022298 0.000027923 -0.000005749 0.000027648 -0.000010394 0.000001193 0.000023152 0.000005630 0.000037949 -0.000014785 -0.000034440 -0.000081826 0.000081848 -0.000064552 -0.000021997 0.000001296 -0.000020136 0.000005525 -0.000072387 0.000006412 -0.000018969 -0.000016786 -0.000008929 0.000001398 -0.000024184 0.000004291 -0.000003584 0.000014987 0.000037534 0.000001017 0.000002739 0.000013619 0.000013005 0.000017864 -0.000006261 -0.000014417 0.000000512 -0.000017016 -0.000013653 0.000014907 -0.000020535 -0.000004513 -0.000024630 0.000007979 0.000018415 0.000000271 0.000044496 -0.000013334 0.000003833 0.000003016 0.000001574 0.000010567 -0.000008324 0.000007622 -0.000002250 0.000010206 -0.000013021 0.000020282 -0.000008237 -0.000012001 -0.000003731 0.000008569 -0.000002060 -0.000002767 0.000011640 0.000000607 0.000009395 0.000000293 0.000001067 -0.000009654 -0.000002395 471.51650959999995 AuxInfo=1/0/N:27,28,22,29,20,25,26,19,21,23,17,18,24,2,3,1,4,5,6,13,16,15,14,11,12,9,10,7,8/E:(1,2)(6,7)(14,15)(17,18,19)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:33ClClClFFFO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;s7s8;s9s10;s11s12;s13;s14s17;s15s17;;s1s18s20;s19s20;s13;s4s5s6s20;s2s23;s3s23;s25;s26;s16s27s28;s13;s22;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000155535 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H4Cl3F3N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 471.51650959999995 0 1 AuxInfo=1/0/N:27,28,22,29,20,25,26,19,21,23,17,18,24,2,3,1,4,5,6,13,16,15,14,11,12,9,10,7,8/E:(1,2)(6,7)(14,15)(17,18,19)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:33ClClClFFFO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;s7s8;s9s10;s11s12;s13;s14s17;s15s17;;s1s18s20;s19s20;s13;s4s5s6s20;s2s23;s3s23;s25;s26;s16s27s28;s13;s22;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32150.inp" -scrdir="/scratch/" chk=000155535-Freq.chk nprocshared=8 mem=21GB #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 000155535 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 35 35 35 19 19 19 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000038 0.012868 0.003750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.648310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3406.2003342295 322 748 322 118 118 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471.51650959999995 AuxInfo=1/0/N:27,28,22,29,20,25,26,19,21,23,17,18,24,2,3,1,4,5,6,13,16,15,14,11,12,9,10,7,8/E:(1,2)(6,7)(14,15)(17,18,19)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:33ClClClFFFO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;s7s8;s9s10;s11s12;s13;s14s17;s15s17;;s1s18s20;s19s20;s13;s4s5s6s20;s2s23;s3s23;s25;s26;s16s27s28;s13;s22;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.599935 0.000000 6.358009 5.592780 0.000000 4.530552 8.930470 6.310975 0.000000 3.101979 9.242166 6.372627 2.261927 0.000000 3.145991 8.761333 7.251219 2.262681 2.269844 0.000000 4.163825 4.015898 5.171757 7.181698 6.570780 6.415085 0.000000 2.919275 6.108411 5.178125 6.559145 5.304783 5.780920 2.277749 0.000000 6.742979 6.117408 3.914534 4.571585 5.990867 5.922149 6.537526 7.031484 0.000000 6.794504 3.899110 3.848704 6.050236 7.069113 6.720503 5.254812 6.423068 2.280563 0.000000 11.594948 5.320888 6.390244 11.730559 12.314809 12.459096 8.406168 9.816006 7.572730 6.038461 0.000000 11.273733 6.403847 5.290860 10.974620 11.523501 12.023755 8.664187 9.602675 6.899805 5.981896 2.284803 0.000000 5.226326 2.988520 3.158313 6.424597 6.494315 6.474119 2.637324 3.902114 4.298856 2.846433 6.406973 6.430731 0.000000 3.082594 4.974134 4.697689 6.202001 5.377050 5.493047 1.305606 1.278482 6.136290 5.302193 8.961286 8.901075 2.805621 0.000000 6.076350 4.909504 3.438578 4.851064 5.934206 5.752056 5.336363 6.065154 1.289121 1.292995 7.003856 6.593046 3.068979 5.066402 0.000000 10.786633 5.258847 5.240547 10.771411 11.317032 11.619329 7.877220 9.066825 6.677307 5.369829 1.289527 1.289591 5.718219 8.268477 6.174361 0.000000 4.161324 4.166843 3.188987 5.062672 5.153170 5.129010 2.894551 3.557010 3.680786 2.904177 7.544509 7.329429 1.386855 2.508606 2.562592 6.756079 0.000000 2.798518 5.048777 4.064593 4.858562 4.392701 4.430020 2.376423 2.381215 4.805336 4.301824 8.803569 8.581351 2.437426 1.478665 3.829181 8.022704 1.449210 0.000000 4.615833 4.999318 3.251454 4.102671 4.745459 4.668895 4.288754 4.716929 2.375132 2.379974 7.816827 7.399158 2.516245 3.788373 1.481208 6.956841 1.434096 2.435395 0.000000 2.779425 6.900192 4.827748 2.414429 2.435839 2.438124 4.774813 4.276758 4.128895 4.759113 10.190339 9.663627 4.283866 3.798216 3.747695 9.293090 2.899235 2.450539 2.452149 0.000000 1.795000 6.340490 4.824811 3.751384 3.070135 3.113747 3.565787 2.928208 4.994720 5.050000 10.031243 9.663312 3.749617 2.499642 4.291884 9.193401 2.511101 1.414562 2.824080 1.418392 0.000000 4.078204 6.307871 4.093945 2.702877 3.531063 3.472019 5.036901 4.983948 2.726843 3.562286 9.154826 8.591552 3.781138 4.270228 2.432095 8.248969 2.478920 2.794709 1.403063 1.403328 2.427306 0.000000 6.555269 2.788086 2.813861 7.257853 7.519446 7.621026 3.839428 5.081607 4.255420 2.601502 5.044885 5.042459 1.407428 4.102029 3.147238 4.314366 2.538112 3.760361 3.193676 5.339008 5.005531 4.568934 0.000000 3.124329 8.362885 6.065400 1.411594 1.412638 1.414906 6.107774 5.329414 5.005631 6.026950 11.599961 10.969968 5.795512 5.067110 4.924259 10.671976 4.410124 3.856347 3.817473 1.512036 2.570145 2.509355 6.824972 0.000000 7.643701 1.810657 4.113307 8.465982 8.821901 8.716206 4.403640 6.047831 5.171605 3.131608 4.161821 4.779496 2.439291 5.012692 4.077024 3.762453 3.709652 4.870133 4.364045 6.553513 6.168424 5.764199 1.427677 8.042393 0.000000 7.113913 4.096149 1.814365 7.330709 7.610839 8.054764 4.893942 5.656727 4.088073 3.051361 4.784578 4.163144 2.507077 4.886801 3.305472 3.766266 3.228624 4.429435 3.529480 5.656021 5.513845 4.776190 1.425951 7.055376 2.425759 0.000000 8.964610 2.769291 4.634582 9.511670 9.964600 9.954847 5.723266 7.278200 5.789724 3.879926 2.765347 3.645809 3.739726 6.318348 4.890285 2.493085 4.958265 6.173943 5.438570 7.739130 7.448442 6.834157 2.481287 9.204881 1.397775 2.823102 0.000000 8.511012 4.624900 2.756908 8.492593 8.888902 9.367279 6.119448 6.956779 4.815050 3.801556 3.642997 2.763607 3.784093 6.221224 4.245198 2.490525 4.600742 5.827015 4.776267 6.978452 6.906007 6.003029 2.476645 8.337083 2.814245 1.400451 2.468320 0.000000 9.322095 4.074333 4.067750 9.492925 9.965457 10.217858 6.444539 7.652394 5.599995 4.134682 2.375223 2.375791 4.233875 6.811930 4.926924 1.484544 5.288571 6.548492 5.576482 7.892914 7.737796 6.904504 2.829881 9.305478 2.404085 2.409899 1.410058 1.408316 0.000000 5.179255 2.628801 4.042347 7.030062 6.914796 6.764197 1.831424 3.577597 5.251113 3.656584 6.740222 7.017489 1.037374 2.435048 3.990375 6.194437 2.032507 2.571335 3.338701 4.756545 3.961322 4.486183 2.085286 6.247446 2.649224 3.321451 4.010690 4.492575 4.737666 0.000000 4.948326 7.026339 4.575223 2.304839 3.773620 3.679897 6.105946 6.051974 2.329181 3.803395 9.487144 8.811892 4.655018 5.362617 2.569569 8.559581 3.449578 3.887495 2.143859 2.170805 3.425500 1.093073 5.247376 2.709348 6.395889 5.297537 7.344912 6.385535 7.308251 5.433636 0.000000 9.820450 2.925131 5.726046 10.447942 10.945233 10.812642 6.376356 8.098016 6.660326 4.651378 2.430314 3.978720 4.621947 7.114410 5.770944 2.699422 5.872438 7.052999 6.372370 8.669985 8.347512 7.770540 3.476934 10.137035 2.183595 3.915182 1.092278 3.450606 2.174394 4.740421 8.269032 0.000000 9.083901 5.717045 2.896023 8.779365 9.177872 9.853887 6.989442 7.579619 5.133571 4.549315 3.972892 2.424818 4.685795 6.959074 4.803147 2.693753 5.339909 6.514437 5.367007 7.455175 7.485502 6.460735 3.472051 8.724768 3.906431 2.183405 3.450019 1.092502 2.171592 5.445976 6.736206 4.339582 0.000000 C13H4Cl3F3N4O6 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 0 471.51650959999995 AuxInfo=1/0/N:27,28,22,29,20,25,26,19,21,23,17,18,24,2,3,1,4,5,6,13,16,15,14,11,12,9,10,7,8/E:(1,2)(6,7)(14,15)(17,18,19)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:33ClClClFFFO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;s7s8;s9s10;s11s12;s13;s14s17;s15s17;;s1s18s20;s19s20;s13;s4s5s6s20;s2s23;s3s23;s25;s26;s16s27s28;s13;s22;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587316 0.0765291 0.0684513 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= 18915 NPrTT= 97638 LenC2= 14453 LenP2D= 44000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.15D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 300 300 300 300 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2844.83303327776 -2842.89915347875 1.933879799010 -2831.87771617665 11.021437302100 -2842.86540145959 -10.987685282945 -2842.56136475256 0.304036707026 -2845.52889613977 -2.967531387209 -2845.15075718188 0.378138957897 -2845.50401849708 -0.353261315200 -2845.63139004178 -0.127371544702 -2845.65962464512 -0.028234603340 -2845.66446271536 -0.004838070240 -2845.66779167985 -0.003328964491 -2845.66822031422 -0.000428634368 -2845.66823185696 -0.000011542745 -2845.66823700946 -0.000005152502 -2845.66843979039 -0.000202780921 -2845.66843555859 0.000004231794 -2845.66843995810 -0.000004399511 -2845.66843942533 0.000000532775 -2845.66844092990 -0.000001504577 -2845.66844113180 -0.000000201900 -2845.66844114431 -0.000000012506 -2845.66844114709 -0.000000002785 -2845.66844114725 -0.000000000154 -2845.66844114718 0.000000000073 -2845.66844114722 -0.000000000043 -2845.66844115 26 2.835773162209e+03 -1.352954919594e+04 4.441907258349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365670. IVT= 334692 IEndB= 334692 NGot= 2818572288 MDV= 1466055591 LenX= 1466055591 LenY= 1465951466 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369041437. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.56D+03 1.92D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 8.34D+02 4.73D+00. 99 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.52D+00 1.66D-01. 99 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 9.22D-03 8.95D-03. 99 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 5.13D-06 2.59D-04. 57 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.13D-09 3.62D-06. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.37D-13 6.79D-08. 3 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 8.65D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 558 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.077 -18.729 233.724 -20.373 -11.028 160.135 847.749 2.859 595.007 -122.099 -70.789 386.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4149.800S 2017-08-31T21:04:46.000+02:00 -100.76992 -100.76102 -100.75729 -24.33923 -24.33301 -24.33267 -18.85847 -18.85425 -18.84085 -18.83889 -18.82676 -18.82671 -14.26590 -14.25246 -14.23856 -14.10854 -10.19272 -10.06362 -10.06007 -10.04359 -10.04005 -10.03349 -10.03194 -10.02909 -10.01546 -10.01101 -9.99948 -9.98091 -9.98028 -9.24871 -9.23994 -9.23608 -7.07542 -7.06597 -7.06215 -7.06070 -7.05932 -7.05191 -7.05134 -7.04807 -7.04745 -1.22270 -1.16590 -1.15084 -1.14685 -1.14177 -1.13706 -1.01090 -0.99575 -0.98244 -0.96240 -0.90231 -0.87777 -0.85011 -0.84486 -0.82291 -0.81495 -0.79345 -0.76612 -0.72878 -0.72164 -0.70766 -0.69069 -0.67271 -0.62700 -0.61218 -0.60679 -0.57789 -0.57095 -0.55930 -0.55598 -0.54842 -0.54210 -0.53091 -0.52993 -0.51807 -0.51273 -0.50985 -0.50342 -0.50025 -0.49605 -0.48757 -0.47289 -0.46195 -0.45814 -0.45486 -0.44703 -0.44242 -0.43535 -0.42806 -0.42294 -0.41778 -0.41744 -0.39585 -0.39183 -0.38950 -0.38309 -0.37690 -0.37306 -0.36571 -0.35071 -0.33614 -0.33155 -0.32868 -0.32011 -0.31743 -0.31690 -0.31100 -0.30341 -0.29627 -0.29417 -0.29094 -0.28913 -0.28252 -0.27609 -0.27498 -0.26486 -0.25815 -0.19052 -0.17948 -0.16260 -0.12738 -0.11058 -0.10605 -0.08923 -0.08179 -0.08044 -0.04200 -0.01334 -0.00770 0.00042 0.01758 0.03000 0.03708 0.03994 0.05533 0.06717 0.09502 0.10031 0.10428 0.10755 0.11286 0.12216 0.12764 0.13070 0.13643 0.14331 0.15780 0.16963 0.17632 0.18448 0.19209 0.20127 0.20696 0.21368 0.21599 0.22987 0.23198 0.23686 0.24333 0.25111 0.25415 0.25870 0.27459 0.27797 0.28392 0.29082 0.29792 0.30327 0.30688 0.31082 0.31969 0.32108 0.32403 0.32988 0.33181 0.33886 0.34197 0.34924 0.35705 0.36343 0.37013 0.37787 0.39022 0.39189 0.41419 0.42403 0.42937 0.43532 0.45386 0.46304 0.47464 0.47676 0.48112 0.48451 0.49397 0.49757 0.50163 0.50942 0.51570 0.52559 0.53341 0.53842 0.55523 0.55654 0.56816 0.57237 0.57983 0.60050 0.60445 0.61914 0.62466 0.62616 0.63457 0.64307 0.64505 0.65837 0.66326 0.67094 0.68507 0.68675 0.69385 0.70081 0.71439 0.72318 0.72927 0.73367 0.74121 0.74530 0.76200 0.77237 0.78157 0.79163 0.79652 0.81521 0.82503 0.83190 0.84962 0.85586 0.86444 0.86872 0.88658 0.90190 0.90713 0.91179 0.93186 0.93747 0.94428 0.96608 0.97771 1.00560 1.02361 1.03588 1.04018 1.05502 1.06074 1.06657 1.07707 1.08690 1.13706 1.15158 1.16258 1.16837 1.18413 1.20553 1.24618 1.28978 1.32398 1.34570 1.35987 1.38439 1.48191 1.52171 1.53406 1.59816 1.67169 1.72780 1.73473 1.76354 1.84183 2.16823 5.83225 5.83504 5.85009 5.85272 5.85780 5.87018 5.88032 5.89196 5.90507 8.78899 8.81826 8.83951 22.14434 22.23006 22.35870 22.49018 22.49739 22.51655 22.52107 22.58356 22.60588 22.61657 22.64844 22.71202 22.71561 31.27217 31.31308 31.31841 31.48986 41.40361 41.42326 41.43417 41.48603 41.51940 41.53493 52.87483 52.90669 53.03469 217.69302 217.72918 217.75464 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 Cl Cl Cl F F F O O O O O O N N N N C C C C C C C C C C C C C H H H H 0.127330 0.018078 0.011668 -0.152192 -0.143048 -0.145170 -0.209415 -0.125937 -0.172094 -0.180265 -0.189041 -0.188828 -0.458184 0.001817 0.002689 0.021504 0.235429 0.439839 0.388997 0.452557 -0.571240 -0.593890 0.771713 0.272756 -0.345965 -0.246225 -0.404626 -0.400757 0.448961 0.370137 0.326998 0.318370 0.318035 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 21 22 23 24 25 26 27 28 29 Cl Cl Cl F F F O O O O O O N N N N C C C C C C C C C C C C C 0.127330 0.018078 0.011668 -0.152192 -0.143048 -0.145170 -0.209415 -0.125937 -0.172094 -0.180265 -0.189041 -0.188828 -0.088048 0.001817 0.002689 0.021504 0.235429 0.439839 0.388997 0.452557 -0.571240 -0.266892 0.771713 0.272756 -0.345965 -0.246225 -0.086256 -0.082722 0.448961 0.00000 -6.62375582e-01 6.69704696e-01 -4.69579250e-02 4.21077080e+02 -1.87289924e+01 2.33724022e+02 -2.03727679e+01 -1.10283144e+01 1.60135475e+02 -5.6264 -1.4238 -0.0018 -0.0010 -0.0008 3.3842 22.2704 23.2745 26.8527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2320 23.2671 26.8185 43.6530 56.3480 58.5698 65.2422 67.8137 88.6960 98.5799 117.3302 133.3528 133.6325 145.2706 159.4760 185.2309 200.7382 211.4417 214.9545 224.4177 246.6082 273.2781 287.8153 292.3814 306.1916 326.5431 339.3917 349.0617 353.7296 381.5973 392.1985 431.0945 451.1394 455.5830 481.2435 504.5170 512.1051 519.0288 528.3888 563.4878 579.3779 609.6939 628.5907 648.7293 671.2398 680.4169 694.2151 701.9004 705.6737 706.7042 718.7506 738.7054 755.3690 767.0858 799.5820 811.4539 855.5817 893.7732 914.1783 923.9984 934.6083 960.2692 1009.8328 1031.4644 1051.0863 1074.4681 1116.5329 1137.0445 1175.4357 1179.3031 1192.5510 1204.5995 1243.6289 1252.7261 1310.3755 1333.4489 1357.9368 1361.5741 1373.0522 1384.5697 1397.1576 1407.2127 1448.2204 1464.1348 1529.6768 1560.5462 1580.8792 1587.4260 1610.0932 3183.6003 3189.9582 3192.7145 3269.6715 15.6198 15.9195 19.0575 17.7715 17.1041 16.6060 18.5832 16.4443 17.2391 18.9010 12.1296 13.5456 19.4361 12.2121 16.7258 15.9155 19.0884 5.8373 10.0583 18.2571 10.1257 11.4460 17.5446 11.7236 15.3681 10.6946 17.1409 12.2759 11.9043 11.3803 10.8457 7.9842 9.2599 12.4580 8.2465 9.7180 5.5627 8.1285 5.7020 6.2241 9.3971 10.9126 5.4282 10.1666 3.8465 6.3440 10.2150 4.4253 13.4793 6.1305 3.4195 8.6848 7.4206 6.9354 6.9687 10.6495 11.2271 8.1380 1.3553 1.4931 7.6561 1.5364 7.9068 12.2947 2.3987 11.2874 3.7682 3.3208 8.5099 1.5675 8.0636 11.3896 2.8176 4.4196 2.7612 5.5586 5.5681 8.1953 10.0036 11.1500 9.5945 6.7829 4.9497 4.2230 3.8766 4.4380 3.5240 7.5582 8.5946 1.0917 1.0931 1.0937 1.0758 0.0045 0.0051 0.0081 0.0200 0.0320 0.0336 0.0466 0.0446 0.0799 0.1082 0.0984 0.1419 0.2045 0.1518 0.2506 0.3217 0.4532 0.1538 0.2738 0.5417 0.3628 0.5036 0.8563 0.5905 0.8489 0.6719 1.1633 0.8813 0.8776 0.9764 0.9829 0.8742 1.1104 1.5235 1.1252 1.4574 0.8595 1.2902 0.9380 1.1644 1.8585 2.3900 1.2637 2.5209 1.0211 1.7305 2.9005 1.2845 3.9548 1.8039 1.0408 2.7922 2.4946 2.4044 2.6250 4.1315 4.8422 3.8302 0.6673 0.7511 3.9402 0.8347 4.7506 7.7068 1.5614 7.6777 2.7678 2.5296 6.9274 1.2844 6.7567 9.7374 2.5675 4.0865 2.7934 5.8233 6.0494 8.9516 11.1117 12.5937 11.0348 7.9138 6.1165 5.3338 5.3444 6.3678 5.1890 11.2216 13.1274 6.5191 6.5534 6.5685 6.7765 0.1671 0.1439 0.1247 0.1495 0.3329 0.2889 1.9719 1.7840 0.1064 0.9228 1.2160 0.7982 0.2797 3.0174 2.7734 2.0071 2.8826 0.5299 0.0407 1.3613 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