Gaussian 09 GINC-KIMIK2026 CBGUSER 000283828 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 330.6249095999998 0 1 AuxInfo=1/0/N:19,20,14,21,22,12,15,13,16,11,23,8,10,9,18,17,1,2,3,4,7,5,6/E:(1,2)(4,5)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:34ClFFFOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s8;s9s11;s11s12;s10;s15;s2s3s4s11;s5s6s10;s16;s16;s19;s20;s1s21s22;s12;s13;s14;s15;s7;s7;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32057.inp" -scrdir="/scratch/" chk=000283828.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283828 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 15 15 16 16 19 19 20 20 21 21 22 22 23 17 17 17 18 34 18 9 28 29 9 10 12 13 15 18 13 14 17 14 24 25 26 16 27 19 20 21 30 22 31 23 32 23 33 1.8203 1.412 1.4274 1.4228 1.3917 0.9987 1.2406 1.3859 1.0243 1.0169 1.4405 1.4975 1.4194 1.4261 1.376 1.5011 1.4068 1.4149 1.501 1.4075 1.095 1.096 1.0923 1.474 1.0999 1.4263 1.427 1.4087 1.0911 1.4086 1.0965 1.4092 1.0938 1.4081 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 28 9 9 10 7 7 8 8 8 15 13 13 14 8 8 14 9 9 11 11 11 12 10 10 16 15 15 19 2 2 2 3 3 4 5 5 6 16 16 21 16 16 22 19 19 23 20 20 23 1 1 21 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 34 28 29 29 10 12 12 8 13 13 15 18 18 14 17 17 14 24 24 11 25 25 12 26 26 16 27 27 19 20 20 3 4 11 4 11 11 6 10 10 21 30 30 22 31 31 23 32 32 23 33 33 21 22 22 109.4672 121.3449 119.3302 118.3348 122.982 118.9289 118.0434 122.1342 119.4822 118.3408 120.2735 115.1767 124.5454 121.0229 118.3635 120.6042 122.4615 118.0447 119.4846 121.0989 119.0129 119.8881 118.1452 120.8048 121.0432 132.4287 113.8853 113.5933 125.6431 116.7247 117.632 105.9358 106.4416 113.3066 105.0004 112.6985 112.7987 120.9902 113.363 125.5612 121.1632 120.4716 118.3228 121.901 119.2489 118.8466 119.2406 120.5664 120.19 118.523 120.8819 120.595 119.1742 119.2983 121.5255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 28 28 29 29 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 8 8 18 18 8 8 15 15 14 14 17 17 13 13 17 17 13 13 13 14 14 14 8 8 24 24 10 10 27 27 15 15 20 20 15 15 19 19 16 16 30 30 16 16 31 31 19 19 32 32 20 20 33 33 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 10 8 13 8 13 7 13 7 13 15 18 15 18 14 24 14 24 11 25 11 25 16 27 16 27 5 6 5 6 9 25 9 25 12 26 12 26 2 3 4 2 3 4 11 26 11 26 19 20 19 20 21 30 21 30 22 31 22 31 23 32 23 32 23 33 23 33 1 22 1 22 1 21 1 21 -2.0673 174.7475 12.6551 -169.765 -178.9183 -1.3383 0.2449 -177.3616 177.7357 0.1293 123.1202 -57.6067 -54.3916 124.8815 -0.4544 178.4359 177.1609 -3.9489 -177.4641 2.4516 0.2076 -179.8768 177.8682 -5.9299 -1.3331 174.8688 -99.4217 77.2216 79.8161 -103.5406 -0.2395 179.8456 178.6533 -1.2617 -0.074 -179.1398 -178.942 1.9922 169.685 -70.0335 48.6617 -11.4174 108.8641 -132.4408 0.4256 179.489 -178.4493 0.6141 -15.2987 164.8554 168.4909 -11.355 178.934 -3.473 -1.2214 176.3717 -178.8386 0.4732 1.3027 -179.3855 0.3057 179.6729 -177.3377 2.0295 -0.4527 179.5984 -179.7672 0.2839 -179.9147 0.5979 0.7156 -178.7717 179.9883 -0.525 -0.0627 179.424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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= 13530 NPrTT= 69893 LenC2= 10805 LenP2D= 34307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.19D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00182 0.01084 0.01125 0.01385 0.01535 0.01605 0.01639 0.01751 0.01803 0.01806 0.01846 0.01859 0.01888 0.01900 0.01907 0.01921 0.01950 0.01959 0.01970 0.01978 0.01979 0.02076 0.02158 0.02258 0.02479 0.02548 0.04549 0.05817 0.10308 0.10668 0.15632 0.15868 0.15965 0.15999 0.15999 0.16001 0.16005 0.16015 0.16029 0.16248 0.16413 0.19831 0.22007 0.22386 0.22578 0.22929 0.23522 0.23583 0.23968 0.24561 0.24662 0.24747 0.24904 0.24998 0.25030 0.25116 0.25224 0.25841 0.26371 0.32275 0.32693 0.32878 0.33704 0.34077 0.34174 0.34241 0.34323 0.34383 0.34413 0.34624 0.34810 0.36562 0.38973 0.39275 0.39541 0.39925 0.41514 0.41980 0.42346 0.42480 0.42662 0.43201 0.43651 0.43845 0.44139 0.44159 0.44228 0.44836 0.45013 0.47510 0.47975 0.48357 0.61919 0.67188 0.71746 RFO step: Lambda=-1.13998652D-08. 1 2 0.00048053 0.00000013 0.00000012 0.00000005 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 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 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 3.44051 2.68049 2.69725 2.67599 2.63568 1.88665 2.37790 2.61847 1.93559 1.92192 2.72668 2.83385 2.68537 2.69794 2.59606 2.84109 2.65271 2.67748 2.83579 2.65639 2.06916 2.06981 2.06553 2.78539 2.07868 2.69439 2.69615 2.66298 2.06340 2.66181 2.07197 2.66294 2.06708 2.66168 2.06639 1.90949 2.11798 2.08174 2.06614 2.15812 2.07269 2.05155 2.13974 2.07705 2.06561 2.09584 2.01882 2.16851 2.11222 2.09010 2.08039 2.13868 2.05948 2.08486 2.11439 2.07859 2.09021 2.06276 2.10968 2.11053 2.30518 1.99003 1.98612 2.18669 2.04095 2.05546 1.83725 1.85934 1.96802 1.84348 1.96710 1.97746 2.11118 1.97862 2.19185 2.11344 2.09804 2.07074 2.12594 2.08211 2.07505 2.08085 2.10413 2.09812 2.06879 2.10977 2.10462 2.08030 2.08132 2.12150 -0.03470 3.05040 0.22142 -2.96346 -3.12239 -0.02408 0.00568 -3.09290 3.10237 0.00379 2.14594 -1.00091 -0.95125 2.18508 -0.00807 3.11382 3.09137 -0.06993 -3.09883 0.04262 0.00132 -3.14041 3.09779 -0.11452 -0.03806 3.03281 -1.74858 1.33343 1.38750 -1.81367 -0.00255 3.13919 3.10599 -0.03546 -0.00147 -3.12115 -3.11019 0.05332 2.46269 -1.74323 0.34895 -0.71135 1.36591 -2.82509 0.00687 3.12654 -3.11474 0.00493 -0.36733 2.78835 2.84486 -0.28265 3.13094 -0.05851 -0.02484 3.06889 -3.12544 0.00197 0.02915 -3.12663 0.00429 3.13199 -3.09017 0.03753 -0.01250 3.13194 -3.13996 0.00447 -3.14064 0.01340 0.01479 -3.11435 -3.13849 -0.00936 0.00027 3.12940 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00004 0.00002 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00005 -0.00002 -0.00007 0.00001 0.00005 0.00005 -0.00009 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00008 -0.00022 -0.00021 0.00010 0.00011 0.00014 0.00014 0.00011 0.00010 -0.00011 -0.00001 -0.00007 0.00003 -0.00005 0.00000 -0.00009 -0.00004 -0.00009 -0.00011 -0.00008 -0.00010 0.00000 -0.00001 -0.00011 -0.00011 -0.00002 0.00004 0.00008 0.00014 0.00001 0.00003 0.00003 0.00005 0.00004 0.00002 0.00002 0.00000 0.00089 0.00092 0.00086 0.00091 0.00094 0.00088 -0.00002 0.00000 -0.00007 -0.00005 0.00013 0.00008 0.00014 0.00009 0.00000 0.00002 0.00005 0.00008 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 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-0.00001 0.00000 0.00005 -0.00065 -0.00066 0.00025 0.00024 0.00017 0.00017 0.00007 0.00008 0.00014 0.00022 0.00024 0.00031 -0.00004 0.00002 -0.00013 -0.00007 -0.00008 -0.00012 -0.00008 -0.00012 0.00004 0.00004 -0.00004 -0.00005 0.00010 0.00016 0.00018 0.00024 0.00004 0.00008 -0.00004 0.00000 0.00000 -0.00002 0.00008 0.00007 0.00069 0.00072 0.00061 0.00061 0.00064 0.00053 0.00000 0.00001 -0.00006 -0.00004 0.00040 0.00020 0.00040 0.00020 -0.00003 -0.00008 0.00018 0.00013 0.00001 0.00008 -0.00018 -0.00011 -0.00005 -0.00006 0.00000 -0.00001 0.00006 0.00007 -0.00002 0.00000 0.00002 -0.00009 0.00003 -0.00007 -0.00002 0.00008 -0.00003 0.00007 3.44050 2.68039 2.69738 2.67597 2.63559 1.88663 2.37790 2.61846 1.93558 1.92191 2.72668 2.83384 2.68538 2.69794 2.59607 2.84114 2.65271 2.67748 2.83580 2.65639 2.06916 2.06981 2.06552 2.78540 2.07868 2.69439 2.69616 2.66298 2.06339 2.66180 2.07197 2.66294 2.06709 2.66169 2.06639 1.90959 2.11804 2.08176 2.06620 2.15812 2.07270 2.05153 2.13976 2.07704 2.06560 2.09579 2.01894 2.16844 2.11223 2.09009 2.08040 2.13868 2.05947 2.08487 2.11439 2.07858 2.09022 2.06275 2.10968 2.11055 2.30523 1.99003 1.98607 2.18673 2.04093 2.05545 1.83727 1.85936 1.96810 1.84343 1.96705 1.97746 2.11127 1.97855 2.19181 2.11345 2.09806 2.07070 2.12595 2.08210 2.07505 2.08085 2.10413 2.09812 2.06879 2.10977 2.10463 2.08031 2.08132 2.12149 -0.03470 3.05045 0.22077 -2.96412 -3.12214 -0.02384 0.00585 -3.09272 3.10244 0.00387 2.14609 -1.00069 -0.95101 2.18539 -0.00810 3.11384 3.09125 -0.07000 -3.09891 0.04250 0.00125 -3.14053 3.09783 -0.11448 -0.03811 3.03277 -1.74848 1.33360 1.38768 -1.81342 -0.00251 3.13927 3.10595 -0.03545 -0.00147 -3.12116 -3.11010 0.05338 2.46338 -1.74251 0.34955 -0.71074 1.36655 -2.82457 0.00687 3.12656 -3.11480 0.00489 -0.36693 2.78855 2.84526 -0.28245 3.13092 -0.05859 -0.02466 3.06902 -3.12543 0.00205 0.02897 -3.12674 0.00424 3.13193 -3.09017 0.03752 -0.01244 3.13201 -3.13997 0.00447 -3.14063 0.01332 0.01482 -3.11442 -3.13851 -0.00927 0.00024 3.12947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.002738 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.156637e-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 R35 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 15 15 16 16 19 19 20 20 21 21 22 22 23 17 17 17 18 34 18 9 28 29 9 10 12 13 15 18 13 14 17 14 24 25 26 16 27 19 20 21 30 22 31 23 32 23 33 1.8206 1.4185 1.4273 1.4161 1.3947 0.9984 1.2583 1.3856 1.0243 1.017 1.4429 1.4996 1.421 1.4277 1.3738 1.5034 1.4038 1.4169 1.5006 1.4057 1.095 1.0953 1.093 1.474 1.1 1.4258 1.4267 1.4092 1.0919 1.4086 1.0964 1.4092 1.0939 1.4085 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 9 9 28 9 9 10 7 7 8 8 8 15 13 13 14 8 8 14 9 9 11 11 11 12 10 10 16 15 15 19 2 2 2 3 3 4 5 5 6 16 16 21 16 16 22 19 19 23 20 20 23 1 1 21 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 34 28 29 29 10 12 12 8 13 13 15 18 18 14 17 17 14 24 24 11 25 25 12 26 26 16 27 27 19 20 20 3 4 11 4 11 11 6 10 10 21 30 30 22 31 31 23 32 32 23 33 33 21 22 22 109.4059 121.3511 119.2747 118.3811 123.6514 118.7561 117.545 122.598 119.0063 118.3508 120.0829 115.6701 124.2463 121.0216 119.754 119.1978 122.5374 117.9997 119.4534 121.1454 119.0944 119.7603 118.1873 120.8759 120.9246 132.0769 114.0206 113.7964 125.288 116.9379 117.7694 105.2669 106.5326 112.7593 105.6238 112.7065 113.2999 120.9615 113.3665 125.5835 121.0914 120.2088 118.6445 121.8074 119.296 118.8917 119.2239 120.558 120.2133 118.5327 120.881 120.5861 119.1927 119.2506 121.553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 28 28 29 29 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 8 8 18 18 8 8 15 15 14 14 17 17 13 13 17 17 13 13 13 14 14 14 8 8 24 24 10 10 27 27 15 15 20 20 15 15 19 19 16 16 30 30 16 16 31 31 19 19 32 32 20 20 33 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 10 8 13 8 13 7 13 7 13 15 18 15 18 14 24 14 24 11 25 11 25 16 27 16 27 5 6 5 6 9 25 9 25 12 26 12 26 2 3 4 2 3 4 11 26 11 26 19 20 19 20 21 30 21 30 22 31 22 31 23 32 23 32 23 33 23 33 1 22 1 22 1 21 1 -1.9881 174.775 12.6865 -169.7937 -178.8996 -1.3798 0.3254 -177.2099 177.7525 0.2173 122.9536 -57.348 -54.5026 125.1958 -0.4621 178.4087 177.1225 -4.0066 -177.5499 2.4419 0.0759 -179.9323 177.4904 -6.5615 -2.1807 173.7673 -100.1865 76.4002 79.4978 -103.9155 -0.1459 179.8623 177.9603 -2.0315 -0.0841 -178.8286 -178.2006 3.0548 141.102 -99.8798 19.9932 -40.7572 78.261 -161.866 0.3938 179.1377 -178.4612 0.2827 -21.0467 159.7605 162.9982 -16.1947 179.3899 -3.3525 -1.4233 175.8342 -179.0744 0.1129 1.6702 -179.1426 0.246 179.45 -177.0536 2.1505 -0.7159 179.4468 -179.9064 0.2564 -179.9456 0.768 0.8475 -178.4389 -179.8221 -0.5361 0.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.6249095999998 AuxInfo=1/0/N:19,20,14,21,22,12,15,13,16,11,23,8,10,9,18,17,1,2,3,4,7,5,6/E:(1,2)(4,5)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:34ClFFFOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s8;s9s11;s11s12;s10;s15;s2s3s4s11;s5s6s10;s16;s16;s19;s20;s1s21s22;s12;s13;s14;s15;s7;s7;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.162450 0.000000 13.068777 2.266668 0.000000 13.599573 2.270511 2.261184 0.000000 7.288629 7.860189 8.234533 7.691586 0.000000 7.712126 8.003476 7.758402 7.346727 2.292210 0.000000 9.508434 6.122196 5.333291 5.164957 4.355963 2.788061 0.000000 8.571803 5.085796 5.043224 5.059834 3.357477 3.229291 2.473732 0.000000 9.588892 4.896415 4.401174 4.289537 4.200555 3.358922 1.385854 1.440503 0.000000 7.173499 6.530891 6.489125 6.535648 2.418118 2.441068 2.994012 1.497535 2.581922 0.000000 11.238835 2.433900 2.438025 2.435667 5.855453 5.666062 3.721026 2.837249 2.466834 4.332278 0.000000 9.067538 4.196915 4.632529 4.755630 4.080273 4.524993 3.746745 1.419434 2.463327 2.501223 2.421141 0.000000 10.877338 3.716816 3.090687 2.917178 5.396762 4.714478 2.428908 2.461527 1.426074 3.860600 1.406805 2.804125 0.000000 10.413168 2.792359 3.455293 3.612086 5.310741 5.609055 4.257421 2.478002 2.872642 3.818509 1.414930 1.407504 2.456194 0.000000 6.125780 7.165130 7.081937 7.475283 3.229951 3.443330 4.052898 2.492732 3.646176 1.376023 5.120264 3.069107 4.820691 4.407359 0.000000 4.655467 8.597743 8.523843 8.945175 3.642322 4.002310 5.218728 3.928987 5.026824 2.608234 6.593105 4.475398 6.263421 5.830922 1.473990 0.000000 12.679354 1.411983 1.427368 1.422783 7.286937 7.070906 4.924437 4.337779 3.823617 5.832686 1.501023 3.807685 2.497700 2.533301 6.580611 8.050317 0.000000 7.273373 7.435663 7.446380 7.112639 1.391740 1.240647 3.128350 2.531533 3.174120 1.501133 5.201899 3.636081 4.519557 4.861821 2.547444 3.225247 6.670895 0.000000 4.105226 9.566585 9.603882 9.771575 3.272263 3.879660 5.789781 4.722301 5.768585 3.249525 7.516310 5.374069 7.095137 6.776714 2.580116 1.426255 9.007323 3.216318 0.000000 4.100087 9.217219 9.024640 9.749247 5.063071 5.296488 6.189782 4.918465 5.972925 3.797569 7.342866 5.296424 7.103756 6.544236 2.469956 1.426978 8.724392 4.600631 2.440966 0.000000 2.792881 10.912926 10.929082 11.168786 4.501335 5.068713 7.080506 6.112793 7.138185 4.644772 8.892207 6.723737 8.472030 8.121526 3.854971 2.469461 10.376883 4.549669 1.408747 2.817805 0.000000 2.793707 10.607883 10.421886 11.150856 5.944740 6.230826 7.415790 6.269973 7.308072 5.050320 8.747391 6.664780 8.481523 7.930015 3.787357 2.478864 10.132510 5.624843 2.833779 1.408581 2.458384 0.000000 1.820298 11.367753 11.280192 11.779632 5.692637 6.112669 7.783164 6.754784 7.792944 5.371019 9.420877 7.261739 9.068731 8.611242 4.305877 2.835187 10.866150 5.581317 2.431021 2.420958 1.409199 1.408095 0.000000 8.506750 4.841634 5.523213 5.692379 3.982690 4.889197 4.629106 2.162216 3.446978 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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 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 0.74384 1.22402 0.97464 1.01030 1.08903 0.92819 1.78192 1.80244 1.80312 0.22887 0.22778 0.22727 0.65879 0.91452 0.92822 0.56232 0.97504 0.96476 1.13102 0.86124 1.03056 0.90985 1.38297 1.20633 1.32281 0.47842 0.38792 0.45315 1.13104 0.86124 1.03058 0.91451 1.40265 1.20374 1.29883 0.49098 0.39186 0.44384 1.13103 0.86125 1.02994 0.91506 1.29560 1.40120 1.21101 0.42948 0.50180 0.39371 1.13239 0.85933 0.95626 0.89458 1.24426 1.11821 1.07874 0.48729 0.33052 0.29283 1.13250 0.85919 0.97251 0.86361 1.04543 1.15570 1.19025 0.38278 0.30688 0.32611 1.15904 0.83134 0.81287 0.77649 1.02684 1.03197 1.09593 0.26648 0.30453 0.39579 1.17429 0.81388 0.74411 0.46839 0.87467 0.87984 0.85931 -0.12502 0.01570 0.14085 1.17442 0.81389 0.76340 0.35992 0.92439 0.82866 0.80662 -0.14693 0.01290 0.11191 1.17428 0.81389 0.74438 0.44781 0.91057 0.82773 0.87344 -0.06041 0.23454 -0.12932 1.17429 0.81404 0.75636 0.39785 0.85994 0.90021 0.86917 -0.11593 -0.04501 0.05049 1.17440 0.81396 0.75388 0.55523 0.92505 0.86688 0.81537 0.09509 0.16435 0.17322 1.17428 0.81402 0.74147 0.58324 0.90301 0.88427 0.85358 0.15054 0.21408 0.19946 1.17432 0.81408 0.74501 0.56993 0.90634 0.87435 0.85015 0.09162 0.18291 0.22623 1.17442 0.81386 0.75519 0.58156 0.91060 0.75410 0.93292 0.02031 0.24833 0.17011 1.17436 0.81393 0.75604 0.42523 0.90386 0.79789 0.90185 -0.14308 0.13910 -0.24332 1.17490 0.81365 0.81329 0.37871 0.89794 0.68207 0.69785 0.11284 0.09702 0.09286 1.17463 0.81367 0.80324 0.32579 0.71747 0.79341 0.92824 0.20320 0.05042 0.15243 1.17437 0.81396 0.75310 0.57453 0.91600 0.77991 0.91736 0.02109 0.21687 0.17480 1.17440 0.81401 0.75478 0.55834 0.92439 0.77201 0.90868 0.10346 0.23365 0.14813 1.17438 0.81405 0.75258 0.52853 0.92774 0.78863 0.90180 0.05288 0.21236 0.07231 1.17437 0.81406 0.75141 0.54139 0.91681 0.78844 0.91478 0.00633 0.20781 0.11229 1.17452 0.81396 0.75162 0.65322 0.75370 0.83556 0.93925 -0.04529 0.21609 0.02163 0.51469 0.22994 0.51166 0.23990 0.51152 0.22324 0.51294 0.24684 0.47561 0.15576 0.49592 0.19664 0.51617 0.23487 0.51476 0.24678 0.51130 0.23242 0.51122 0.22884 0.47011 0.14372 3.2799 0.0072 1.9160 3.7985 -176.3921 -135.6896 -125.7103 4.3772 -4.7528 1.3258 -30.4614 10.2410 20.2204 4.3772 -4.7528 1.3258 -91.3217 0.5179 55.0344 -78.1208 3.0250 73.4673 -17.7420 20.2882 31.6402 43.1034 -16096.2905 -636.4566 -1431.1169 -213.0714 116.6676 -198.8161 -1.2631 112.0905 150.5311 -2470.1934 -2536.1884 -318.3105 41.5145 25.4808 -53.3523 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 0 330.6249095999998 AuxInfo=1/0/N:19,20,14,21,22,12,15,13,16,11,23,8,10,9,18,17,1,2,3,4,7,5,6/E:(1,2)(4,5)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:34ClFFFOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s8;s9s11;s11s12;s10;s15;s2s3s4s11;s5s6s10;s16;s16;s19;s20;s1s21s22;s12;s13;s14;s15;s7;s7;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.276746 0.000000 12.929123 2.261741 0.000000 13.552784 2.271657 2.265215 0.000000 7.230671 7.729037 8.257640 7.907136 0.000000 7.694217 7.887270 7.966668 7.407218 2.309658 0.000000 9.539615 6.020820 5.654009 5.015270 4.398285 2.827064 0.000000 8.565174 5.074736 5.042892 5.076842 3.376666 3.247821 2.481163 0.000000 9.595632 4.829019 4.603302 4.212497 4.231595 3.386998 1.385632 1.442897 0.000000 7.162056 6.525268 6.478001 6.558024 2.422593 2.458738 3.021477 1.499607 2.594000 0.000000 11.232826 2.431224 2.437774 2.436848 5.885195 5.694100 3.715536 2.839733 2.466152 4.336179 0.000000 9.051886 4.246352 4.433820 4.844674 4.097079 4.544522 3.751709 1.421036 2.464574 2.497819 2.421786 0.000000 10.882086 3.635652 3.364878 2.793032 5.431913 4.746920 2.424209 2.465097 1.427686 3.870852 1.403752 2.804520 0.000000 10.396190 2.881046 3.181763 3.721808 5.331360 5.631590 4.256655 2.478730 2.872372 3.815742 1.416860 1.405700 2.455205 0.000000 6.124907 7.249061 6.975226 7.439352 3.225846 3.456639 4.076909 2.490253 3.651831 1.373776 5.114859 3.058969 4.822357 4.395438 0.000000 4.654119 8.686287 8.404694 8.910621 3.617825 4.008350 5.248906 3.925472 5.034431 2.602637 6.587172 4.462260 6.266996 5.816031 1.473967 0.000000 12.662866 1.418454 1.427322 1.416071 7.321578 7.112561 4.934830 4.339918 3.834872 5.835393 1.500636 3.795788 2.512620 2.516708 6.566499 8.034847 0.000000 7.241143 7.339923 7.532948 7.212834 1.394744 1.258331 3.167284 2.542136 3.198076 1.503439 5.221303 3.643734 4.545723 4.872762 2.544051 3.211338 6.697282 0.000000 4.106004 9.552834 9.503870 9.789728 3.215161 3.936471 5.868409 4.713218 5.794902 3.245953 7.497512 5.325695 7.108834 6.727917 2.575587 1.425811 8.980279 3.218400 0.000000 4.100319 9.417141 8.871912 9.655366 5.044319 5.255984 6.174234 4.917048 5.960602 3.786627 7.347266 5.314828 7.095839 6.560045 2.472562 1.426742 8.717323 4.567544 2.442154 0.000000 2.793422 10.922090 10.819612 11.176600 4.437603 5.103129 7.151492 6.104227 7.161244 4.638362 8.876027 6.681916 8.485247 8.078081 3.851948 2.468583 10.351657 4.538929 1.409187 2.818978 0.000000 2.793682 10.804891 10.266703 11.059318 5.911327 6.186459 7.406843 6.266703 7.298360 5.037574 8.750542 6.676604 8.475578 7.940732 3.788541 2.477520 10.124476 5.586401 2.834418 1.408567 2.459041 0.000000 1.820639 11.474287 11.145515 11.735648 5.640630 6.099310 7.813120 6.748158 7.798986 5.359916 9.414239 7.246250 9.072297 8.594368 4.304607 2.833491 10.849301 5.551674 2.431168 2.421417 1.409169 1.408500 0.000000 8.482476 4.920598 5.226080 5.821218 3.989718 4.903597 4.636493 2.163149 3.448563 2.654673 3.417428 1.094952 3.899234 2.165315 2.863747 4.076111 4.678669 3.813109 4.889059 4.893442 6.177766 6.185681 6.718277 0.000000 11.708766 3.941357 3.504903 2.429513 6.229074 5.255324 2.644869 3.457982 2.181443 4.766572 2.167154 3.899779 1.095295 3.443410 5.745754 7.154821 2.715353 5.280510 7.972568 7.959080 9.331159 9.320239 9.916784 4.994475 0.000000 10.890055 2.625475 3.208871 4.085709 6.056676 6.611360 5.349605 3.467422 3.965294 4.677008 2.188995 2.179432 3.446801 1.093029 5.095831 6.436880 2.735862 5.760375 7.352287 7.093533 8.656214 8.439290 9.123090 2.505878 4.346564 0.000000 6.595814 6.832361 6.335651 7.103109 4.200355 4.346920 4.330738 2.593132 3.710152 2.080263 4.766615 2.824289 4.654941 3.994089 1.099988 2.165857 6.124853 3.486067 3.481880 2.597483 4.624278 4.001459 4.811648 2.637274 5.597803 4.602582 0.000000 8.803391 6.883051 6.595199 6.004027 3.826713 1.931965 1.024271 2.726891 2.108539 2.724968 4.562889 4.128654 3.360121 4.892160 3.758499 4.726528 5.866036 2.524314 5.176094 5.720967 6.401855 6.853520 7.126684 4.846408 3.657944 5.973074 4.238130 0.000000 10.424117 6.153890 5.683856 4.791255 5.302847 3.593331 1.017037 3.390927 2.081483 4.038006 3.999284 4.545036 2.600620 4.814907 5.065136 6.219008 4.987478 4.105599 6.834382 7.086183 8.086469 8.301881 8.726467 5.504897 2.378325 5.890016 5.254338 1.753233 0.000000 4.950254 9.270113 9.442591 9.508046 2.282656 3.368210 5.600342 4.489463 5.537845 3.046927 7.276854 5.148913 6.858002 6.545107 2.839269 2.189030 8.766207 2.610945 1.091902 3.439424 2.157146 3.925145 3.413521 4.758676 7.707515 7.195642 3.876698 4.877541 6.561627 0.000000 4.956654 9.010262 8.257630 9.237164 5.660477 5.710752 6.119271 4.842961 5.812505 3.987295 6.980497 5.121500 6.806430 6.226156 2.655219 2.183736 8.262852 5.032364 3.438384 1.096441 3.915398 2.163013 3.412687 4.771066 7.650509 6.716800 2.319391 5.822497 6.979487 4.352625 0.000000 2.919629 11.643313 11.677499 11.904299 4.673322 5.468169 7.791822 6.836494 7.865128 5.355408 9.634821 7.440446 9.212670 8.845138 4.749617 3.460753 11.121326 4.991692 2.179381 3.912642 1.093854 3.445933 2.175689 6.926900 10.039839 9.423317 5.602081 6.978441 8.708613 2.489052 5.009015 0.000000 2.926959 11.444794 10.753956 11.702637 6.982136 7.169681 8.193253 7.086062 8.077331 5.953481 9.424493 7.428860 9.189804 8.619226 4.654340 3.469097 10.740174 6.601929 3.927879 2.181939 3.448359 1.093486 2.178754 6.938357 10.013728 9.067102 4.674643 7.689754 9.049637 5.018419 2.499653 4.345911 0.000000 7.604659 8.347060 8.964715 8.404913 0.998371 2.378053 4.767412 4.163761 4.803456 3.282534 6.550482 4.963577 5.990308 6.120863 4.131101 4.397611 7.948610 1.966564 3.779504 5.813581 4.839616 6.565436 6.135913 4.928944 6.679258 6.868247 5.137469 4.109389 5.573031 2.749851 6.496128 4.878794 7.650746 0.000000 0.5911992 0.0785290 0.0739207 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= 240 240 240 240 240 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 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= 13530 NPrTT= 69893 LenC2= 10803 LenP2D= 34298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1579.30136239531 -1579.29522998330 0.006132412006 -1579.59911033702 -0.303880353714 -1579.59661720843 0.002493128583 -1579.69766403743 -0.101046829001 -1579.70780461032 -0.010140572888 -1579.70874977527 -0.000945164946 -1579.70904718676 -0.000297411490 -1579.70906968292 -0.000022496160 -1579.70910963928 -0.000039956366 -1579.70910846463 0.000001174650 -1579.70911016078 -0.000001696144 -1579.70911015960 0.000000001182 -1579.70911021980 -0.000000060203 -1579.70911022278 -0.000000002979 -1579.70911022321 -0.000000000435 -1579.70911022321 0.000000000002 -1579.70911022320 0.000000000015 -1579.70911022 18 1.573304107208e+03 -7.500713369713e+03 2.456268001978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29039716e+00 2.82179513e-03 7.53807706e-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 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000002582 0.000001959 0.000007421 -0.000021684 0.000071973 0.000071228 0.000004455 0.000050022 -0.000096448 -0.000002303 -0.000095804 -0.000002804 0.000879243 0.003507738 -0.000100674 0.000612144 -0.017954678 0.016212206 -0.001681944 -0.000838292 -0.000571450 0.000676731 0.001314852 -0.001400845 -0.001124392 -0.001588512 0.000923550 0.002166789 0.001463738 -0.003565935 0.000352000 -0.000061575 0.000260998 -0.000045357 0.000000338 -0.000106470 -0.000368894 0.000076372 0.000038386 0.000150067 -0.000315868 0.000099404 -0.001332804 0.000246622 0.001805088 -0.000315292 -0.000065430 0.000221339 0.000113269 -0.000046586 0.000022037 0.001362631 0.014577155 -0.013527682 -0.000239029 -0.000085236 -0.000302400 0.000035232 -0.000072333 -0.000083128 -0.000061662 0.000042741 0.000130986 -0.000079399 -0.000037587 -0.000112389 0.000114151 -0.000000185 0.000005411 0.000031831 -0.000001524 -0.000027362 -0.000026798 0.000028351 -0.000033727 -0.000020231 -0.000004742 0.000020289 -0.000126055 0.000007377 -0.000066440 -0.000385041 -0.000442178 0.000163413 -0.000197852 -0.000064153 -0.000060491 -0.000420418 0.000161615 0.000488784 0.000009117 0.000005098 -0.000008025 -0.000015525 0.000010184 0.000010752 -0.000012345 0.000003380 -0.000010661 -0.000033218 0.000105165 -0.000404360 0.017954678 0.003185884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.70987121250 -1579.70991438474 -0.000043172236 -1579.70991374155 0.000000643190 -1579.70991459358 -0.000000852027 -1579.70991465887 -0.000000065299 -1579.70991467480 -0.000000015930 -1579.70991467535 -0.000000000544 -1579.70991467532 0.000000000024 -1579.70991467541 -0.000000000083 -1579.70991468 9 1.573228969538e+03 -7.498324357819e+03 2.455134687586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714626 -24.302304 -24.298890 -24.293699 -18.842887 -18.803216 -14.016950 -10.148205 -10.073816 -9.983037 -9.976934 -9.954680 -9.946100 -9.945347 -9.941810 -9.941068 -9.935922 -9.935768 -9.934811 -9.932134 -9.926581 -9.926022 -9.920171 -9.193630 -7.019369 -7.005755 -7.005245 -1.182410 -1.109143 -1.101059 -1.051095 -0.969297 -0.860233 -0.825442 -0.797422 -0.785541 -0.764030 -0.718357 -0.706477 -0.690334 -0.684086 -0.637381 -0.631363 -0.583795 -0.580570 -0.577299 -0.557015 -0.535046 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37.166845 37.167183 29.115752 29.116888 22.045963 15.964888 15.955960 15.956459 15.956362 15.953610 15.953384 15.954886 15.953972 15.954271 15.954306 15.954543 15.954603 15.954025 15.953370 15.954334 15.954369 21.398103 20.479096 20.497456 20.497687 3.299353 3.872216 3.883824 2.509324 2.851037 1.812989 1.831005 1.681853 1.988486 1.879934 1.866131 1.615811 1.908231 1.754037 2.223035 1.837538 2.055586 1.516019 1.557841 1.740794 1.673477 1.557865 2.314877 2.703278 1.568715 1.567595 1.406478 2.026772 1.765636 1.716649 1.492291 1.533914 1.640921 1.660793 1.282849 1.406802 1.635684 3.027002 3.062953 1.688468 1.546726 1.594742 2.237494 3.281960 2.651474 2.069808 2.688738 2.424697 1.466631 1.969814 1.497327 2.326998 1.431862 1.866562 2.379876 2.136224 1.145215 1.454230 1.552679 1.521444 1.741729 2.110641 1.632838 1.568110 1.553901 2.628052 1.704880 1.587848 3.182183 3.898526 2.422354 1.466348 1.661306 1.469618 1.643564 1.629984 1.836819 2.173371 1.358742 1.453681 1.544787 1.443814 1.503677 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2.797211 2.945666 2.821252 2.970485 3.043658 3.268302 3.239927 4.840870 5.072502 6.313067 6.364015 6.450645 16.518864 16.514729 16.580939 34.860858 57.409488 57.402275 57.400295 57.404252 57.399126 57.402792 57.407644 57.408497 57.402084 57.398966 57.397769 57.397353 57.397334 57.401603 57.380868 57.382115 80.071294 105.853358 105.842493 135.441633 135.437926 135.432411 561.921676 1.573228969538D+03 PT5995.400S 2018-04-27T17:13:44.000+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 34 Cl F F F O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.045085 -0.164262 -0.169256 -0.170075 -0.394402 -0.234966 -0.701289 0.153975 0.350806 0.163089 0.338574 -0.337427 -0.517951 -0.434945 -0.361406 0.474131 0.238871 0.037501 -0.341985 -0.391849 -0.225262 -0.227686 -0.114248 0.255367 0.248439 0.265239 0.240226 0.368629 0.307434 0.248959 0.238463 0.256280 0.259941 0.386171 0.00000 -18.80322 -14.01695 -10.14820 -10.07382 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-0.01151 -0.01204 0.00635 0.03438 0.00148 0.00308 -0.00408 0.00336 -0.00998 0.00070 0.00004 0.00109 -0.00122 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 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 0.74384 1.22402 0.97464 1.01031 1.08897 0.92814 1.78192 1.80253 1.80303 0.22888 0.22773 0.22732 0.65880 0.91613 0.92652 0.56264 0.97458 0.96584 1.13103 0.86124 1.03028 0.91356 1.36080 1.14414 1.40401 0.46832 0.35502 0.49808 1.13104 0.86124 1.03099 0.91352 1.41182 1.34432 1.14862 0.49866 0.47022 0.35710 1.13102 0.86124 1.02998 0.91190 1.30411 1.32324 1.28408 0.43551 0.45660 0.43202 1.13239 0.85932 0.95639 0.89627 1.24147 1.11599 1.08185 0.48636 0.33210 0.29586 1.13253 0.85917 0.97388 0.87160 1.04630 1.14812 1.18185 0.38807 0.31426 0.33023 1.15904 0.83134 0.81300 0.77664 1.02621 1.03328 1.09447 0.26756 0.30602 0.39374 1.17430 0.81389 0.74337 0.47344 0.87324 0.87896 0.85962 -0.12234 0.01716 0.13764 1.17442 0.81390 0.76312 0.36254 0.92450 0.82719 0.80636 -0.13939 0.00445 0.10915 1.17429 0.81390 0.74463 0.44757 0.90954 0.82820 0.87239 -0.05986 0.23419 -0.13255 1.17429 0.81404 0.75680 0.39596 0.86045 0.89996 0.86984 -0.10538 -0.04185 0.03211 1.17440 0.81395 0.75429 0.55381 0.92585 0.86555 0.81550 0.08691 0.16965 0.17637 1.17428 0.81402 0.74084 0.59561 0.90432 0.88388 0.85282 0.14336 0.23518 0.21932 1.17432 0.81408 0.74586 0.55644 0.90654 0.87440 0.85060 0.08496 0.16399 0.22493 1.17442 0.81386 0.75534 0.57677 0.91126 0.75534 0.93214 0.02416 0.24994 0.16615 1.17436 0.81393 0.75593 0.42527 0.90356 0.80865 0.89167 -0.14234 0.09900 -0.19275 1.17490 0.81367 0.81382 0.37680 0.89414 0.68174 0.70230 0.11198 0.09705 0.09224 1.17467 0.81369 0.80311 0.33830 0.71308 0.78728 0.92292 0.20093 0.04912 0.15136 1.17438 0.81396 0.75316 0.57494 0.91593 0.79560 0.90156 0.02478 0.20946 0.19124 1.17440 0.81401 0.75470 0.55805 0.92360 0.78616 0.89551 0.09920 0.22558 0.15708 1.17438 0.81406 0.75262 0.52791 0.92712 0.80186 0.88894 0.05099 0.20009 0.08509 1.17437 0.81406 0.75158 0.53997 0.91706 0.80043 0.90218 0.00912 0.19532 0.12320 1.17452 0.81397 0.75169 0.65322 0.75311 0.84658 0.92852 -0.04483 0.19495 0.04182 0.51469 0.22986 0.51113 0.23626 0.51190 0.22691 0.51259 0.24622 0.47574 0.15555 0.49575 0.19552 0.51447 0.22458 0.51470 0.24550 0.51134 0.23256 0.51124 0.22891 0.46978 0.14292 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 F F F O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.045838 -0.166478 -0.167534 -0.169724 -0.398003 -0.246017 -0.701295 0.150718 0.353780 0.167708 0.343782 -0.336290 -0.563632 -0.396116 -0.359386 0.462707 0.241361 0.045551 -0.355009 -0.388282 -0.223073 -0.227286 -0.113531 0.255443 0.252610 0.261188 0.241187 0.368713 0.308733 0.260957 0.239803 0.256100 0.259855 0.387301 0.00000 1.22678429e+00 -4.86699822e-02 8.00113103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1182 -0.1237 2.0337 3.7248 -176.0657 -134.7581 -126.9739 5.4536 -5.7011 2.2790 -30.1331 11.1745 18.9586 5.4536 -5.7011 2.2790 -99.5200 -2.1927 58.8463 -74.5409 -1.7297 77.5408 -20.6068 19.3037 29.9756 46.2462 -16047.9857 -656.4639 -1451.3895 -185.7434 77.9590 -184.7198 0.0322 99.6143 146.5241 -2453.2919 -2546.6030 -313.3914 62.7928 29.3805 -60.2203 0 -1579.7099147 8.306E-9 1.105E-5 -22.4032352,8.3079475,14.0952877,4.0546495,-4.2386313,1.6944102 C01 [X(C16H11Cl1F3N1O2)] 1.2267843 -0.04867 0.8001131 @ -0.000000634 -0.000000276 -0.000001913 0.000007391 -0.000018680 0.000002853 -0.000008436 -0.000012897 -0.000033605 0.000007257 0.000002376 -0.000010340 -0.000004878 -0.000019231 -0.000004933 -0.000000646 -0.000006940 -0.000009874 0.000000259 0.000006673 0.000019343 -0.000011375 -0.000007472 -0.000004243 0.000012385 -0.000000486 -0.000000096 -0.000007850 0.000010810 -0.000012036 0.000004695 0.000002305 0.000004227 -0.000003359 0.000008319 0.000001198 -0.000006987 -0.000001823 -0.000005903 0.000002149 0.000001077 -0.000001487 -0.000008878 0.000001522 0.000008703 0.000006045 0.000018384 -0.000010693 -0.000010374 0.000047606 0.000050358 0.000015706 -0.000012450 0.000039603 -0.000001097 -0.000009502 0.000003788 -0.000000166 -0.000006227 0.000000656 0.000004099 -0.000003788 -0.000002100 -0.000003243 0.000002716 -0.000003538 0.000000044 0.000007109 -0.000000676 0.000001721 0.000000398 0.000006137 0.000002094 -0.000002720 -0.000002861 -0.000001603 0.000003802 0.000006701 0.000003234 0.000002341 -0.000002429 -0.000001931 -0.000011372 -0.000015898 0.000001829 -0.000003008 -0.000011856 0.000002923 -0.000005054 -0.000001020 -0.000001593 0.000005186 -0.000002708 0.000000528 -0.000003392 0.000000576 -0.000001472 0.000005723 -0.000004046 0.000002165 -0.000001028 -0.000001887 330.6249095999998 AuxInfo=1/0/N:19,20,14,21,22,12,15,13,16,11,23,8,10,9,18,17,1,2,3,4,7,5,6/E:(1,2)(4,5)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:34ClFFFOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s8;s9s11;s11s12;s10;s15;s2s3s4s11;s5s6s10;s16;s16;s19;s20;s1s21s22;s12;s13;s14;s15;s7;s7;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000283828 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H11ClF3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.6249095999998 0 1 AuxInfo=1/0/N:19,20,14,21,22,12,15,13,16,11,23,8,10,9,18,17,1,2,3,4,7,5,6/E:(1,2)(4,5)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:34ClFFFOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s8;s9s11;s11s12;s10;s15;s2s3s4s11;s5s6s10;s16;s16;s19;s20;s1s21s22;s12;s13;s14;s15;s7;s7;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-497.inp" -scrdir="/scratch/" chk=000283828-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283828 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000104 0.000028 0.092823 0.018395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1890.2508243834 260 608 260 87 87 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 0 330.6249095999998 AuxInfo=1/0/N:19,20,14,21,22,12,15,13,16,11,23,8,10,9,18,17,1,2,3,4,7,5,6/E:(1,2)(4,5)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:34ClFFFOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s8;s9s11;s11s12;s10;s15;s2s3s4s11;s5s6s10;s16;s16;s19;s20;s1s21s22;s12;s13;s14;s15;s7;s7;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.276746 0.000000 12.929124 2.261741 0.000000 13.552784 2.271657 2.265214 0.000000 7.230672 7.729036 8.257640 7.907136 0.000000 7.694217 7.887270 7.966668 7.407218 2.309658 0.000000 9.539614 6.020819 5.654008 5.015269 4.398285 2.827064 0.000000 8.565174 5.074736 5.042892 5.076842 3.376666 3.247822 2.481163 0.000000 9.595632 4.829019 4.603302 4.212497 4.231595 3.386998 1.385632 1.442898 0.000000 7.162056 6.525268 6.478001 6.558024 2.422593 2.458738 3.021476 1.499607 2.594000 0.000000 11.232826 2.431224 2.437774 2.436848 5.885195 5.694100 3.715535 2.839733 2.466152 4.336180 0.000000 9.051886 4.246352 4.433821 4.844674 4.097078 4.544522 3.751709 1.421035 2.464574 2.497819 2.421786 0.000000 10.882087 3.635652 3.364878 2.793031 5.431913 4.746920 2.424209 2.465097 1.427686 3.870852 1.403751 2.804520 0.000000 10.396190 2.881046 3.181763 3.721807 5.331360 5.631590 4.256654 2.478729 2.872372 3.815742 1.416859 1.405701 2.455205 0.000000 6.124908 7.249061 6.975226 7.439351 3.225846 3.456638 4.076908 2.490253 3.651830 1.373775 5.114859 3.058968 4.822357 4.395438 0.000000 4.654119 8.686287 8.404694 8.910621 3.617825 4.008350 5.248905 3.925472 5.034430 2.602637 6.587172 4.462260 6.266997 5.816032 1.473967 0.000000 12.662865 1.418454 1.427321 1.416071 7.321578 7.112561 4.934830 4.339918 3.834872 5.835394 1.500636 3.795789 2.512620 2.516708 6.566499 8.034847 0.000000 7.241143 7.339922 7.532947 7.212834 1.394744 1.258331 3.167284 2.542136 3.198076 1.503439 5.221303 3.643734 4.545723 4.872762 2.544050 3.211338 6.697281 0.000000 4.106004 9.552833 9.503870 9.789728 3.215162 3.936471 5.868409 4.713218 5.794902 3.245953 7.497512 5.325695 7.108834 6.727918 2.575587 1.425811 8.980279 3.218401 0.000000 4.100319 9.417141 8.871912 9.655366 5.044319 5.255984 6.174234 4.917049 5.960602 3.786627 7.347266 5.314828 7.095839 6.560045 2.472563 1.426742 8.717323 4.567545 2.442154 0.000000 2.793422 10.922090 10.819612 11.176600 4.437603 5.103129 7.151492 6.104228 7.161244 4.638362 8.876027 6.681916 8.485248 8.078082 3.851948 2.468583 10.351657 4.538929 1.409187 2.818978 0.000000 2.793682 10.804890 10.266703 11.059317 5.911326 6.186459 7.406842 6.266703 7.298359 5.037573 8.750541 6.676603 8.475578 7.940732 3.788540 2.477519 10.124475 5.586401 2.834417 1.408567 2.459040 0.000000 1.820640 11.474287 11.145515 11.735648 5.640631 6.099309 7.813120 6.748158 7.798985 5.359916 9.414239 7.246249 9.072297 8.594368 4.304607 2.833491 10.849300 5.551674 2.431168 2.421417 1.409168 1.408500 0.000000 8.482475 4.920598 5.226080 5.821219 3.989718 4.903597 4.636492 2.163149 3.448563 2.654673 3.417428 1.094953 3.899234 2.165315 2.863747 4.076111 4.678670 3.813109 4.889059 4.893442 6.177766 6.185680 6.718277 0.000000 11.708766 3.941357 3.504903 2.429514 6.229073 5.255324 2.644868 3.457981 2.181442 4.766572 2.167154 3.899779 1.095295 3.443409 5.745753 7.154820 2.715353 5.280509 7.972568 7.959080 9.331158 9.320238 9.916783 4.994475 0.000000 10.890056 2.625475 3.208872 4.085709 6.056676 6.611361 5.349605 3.467422 3.965295 4.677009 2.188996 2.179433 3.446802 1.093030 5.095832 6.436881 2.735862 5.760375 7.352288 7.093534 8.656214 8.439290 9.123091 2.505879 4.346564 0.000000 6.595814 6.832360 6.335651 7.103109 4.200355 4.346920 4.330738 2.593132 3.710151 2.080263 4.766615 2.824289 4.654941 3.994089 1.099989 2.165858 6.124853 3.486067 3.481881 2.597483 4.624279 4.001458 4.811648 2.637274 5.597803 4.602583 0.000000 8.803391 6.883052 6.595199 6.004027 3.826714 1.931965 1.024271 2.726892 2.108540 2.724969 4.562889 4.128654 3.360121 4.892160 3.758499 4.726528 5.866036 2.524314 5.176094 5.720967 6.401856 6.853519 7.126684 4.846409 3.657943 5.973075 4.238130 0.000000 10.424117 6.153890 5.683856 4.791256 5.302846 3.593331 1.017038 3.390928 2.081483 4.038006 3.999284 4.545036 2.600620 4.814907 5.065136 6.219008 4.987479 4.105599 6.834381 7.086183 8.086469 8.301881 8.726467 5.504897 2.378325 5.890017 5.254338 1.753233 0.000000 4.950254 9.270112 9.442591 9.508045 2.282656 3.368210 5.600342 4.489463 5.537845 3.046927 7.276854 5.148913 6.858002 6.545107 2.839269 2.189030 8.766207 2.610945 1.091902 3.439425 2.157146 3.925145 3.413521 4.758675 7.707515 7.195642 3.876698 4.877541 6.561626 0.000000 4.956654 9.010261 8.257630 9.237164 5.660477 5.710751 6.119270 4.842961 5.812505 3.987295 6.980496 5.121499 6.806430 6.226155 2.655219 2.183736 8.262852 5.032364 3.438384 1.096441 3.915398 2.163013 3.412688 4.771065 7.650509 6.716800 2.319390 5.822497 6.979487 4.352625 0.000000 2.919629 11.643313 11.677499 11.904299 4.673323 5.468169 7.791822 6.836495 7.865129 5.355408 9.634821 7.440447 9.212670 8.845139 4.749618 3.460753 11.121326 4.991693 2.179381 3.912642 1.093855 3.445933 2.175690 6.926901 10.039839 9.423318 5.602082 6.978441 8.708613 2.489052 5.009016 0.000000 2.926959 11.444794 10.753956 11.702637 6.982136 7.169681 8.193252 7.086063 8.077331 5.953481 9.424493 7.428860 9.189805 8.619227 4.654340 3.469097 10.740174 6.601929 3.927879 2.181939 3.448359 1.093487 2.178754 6.938357 10.013727 9.067102 4.674643 7.689754 9.049637 5.018419 2.499654 4.345911 0.000000 7.604660 8.347059 8.964715 8.404912 0.998371 2.378053 4.767411 4.163762 4.803456 3.282534 6.550482 4.963577 5.990307 6.120863 4.131101 4.397612 7.948610 1.966564 3.779504 5.813581 4.839617 6.565436 6.135914 4.928944 6.679257 6.868247 5.137469 4.109389 5.573030 2.749851 6.496128 4.878795 7.650746 0.000000 C16H11ClF3NO2 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 0 330.6249095999998 AuxInfo=1/0/N:19,20,14,21,22,12,15,13,16,11,23,8,10,9,18,17,1,2,3,4,7,5,6/E:(1,2)(4,5)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:34ClFFFOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s8;s9s11;s11s12;s10;s15;s2s3s4s11;s5s6s10;s16;s16;s19;s20;s1s21s22;s12;s13;s14;s15;s7;s7;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5911992 0.0785290 0.0739207 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= 13530 NPrTT= 69893 LenC2= 10803 LenP2D= 34298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1579.30012286417 -1579.28120633039 0.018916533789 -1579.58075430977 -0.299547979386 -1579.58355167046 -0.002797360686 -1579.70378099424 -0.120229323786 -1579.70845683307 -0.004675838828 -1579.70946557615 -0.001008743074 -1579.70974143983 -0.000275863682 -1579.70976134017 -0.000019900339 -1579.70984735401 -0.000086013842 -1579.70984629502 0.000001058991 -1579.70984772847 -0.000001433455 -1579.70984783730 -0.000000108832 -1579.70984790153 -0.000000064230 -1579.70984790672 -0.000000005184 -1579.70984790691 -0.000000000188 -1579.70984790693 -0.000000000025 -1579.70984790698 -0.000000000051 -1579.70984791 18 1.573229364924e+03 -7.498325256032e+03 2.455135218818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539463. 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= 33930 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= 1.51D-14 1.00D-09 XBig12= 1.02D+03 1.81D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.40D+02 2.09D+00. 102 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 8.00D-01 1.54D-01. 102 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.39D-03 4.85D-03. 92 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.48D-07 4.15D-05. 24 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 5.03D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.628 11.324 174.864 -6.095 -5.161 134.891 636.842 31.050 366.339 -17.084 -35.763 283.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3061.200S 2018-04-27T17:26:41.000+02:00 -100.71462 -24.30230 -24.29889 -24.29370 -18.84289 -18.80321 -14.01695 -10.14820 -10.07381 -9.98304 -9.97692 -9.95467 -9.94609 -9.94534 -9.94180 -9.94105 -9.93592 -9.93577 -9.93481 -9.93213 -9.92657 -9.92601 -9.92017 -9.19363 -7.01937 -7.00575 -7.00524 -1.18241 -1.10914 -1.10106 -1.05109 -0.96929 -0.86023 -0.82544 -0.79742 -0.78554 -0.76403 -0.71835 -0.70647 -0.69033 -0.68408 -0.63738 -0.63136 -0.58379 -0.58057 -0.57730 -0.55701 -0.53504 -0.52088 -0.51327 -0.50899 -0.49404 -0.48363 -0.47115 -0.45637 -0.44978 -0.44184 -0.43861 -0.41923 -0.41205 -0.40985 -0.40156 -0.39977 -0.39108 -0.38495 -0.38356 -0.37128 -0.36745 -0.36678 -0.35899 -0.35329 -0.34972 -0.34364 -0.33896 -0.33666 -0.33272 -0.32338 -0.31855 -0.30746 -0.29232 -0.28531 -0.27948 -0.26503 -0.25481 -0.25047 -0.22179 -0.19133 -0.10645 -0.08551 -0.06690 -0.06271 -0.04329 -0.02480 -0.01839 0.01468 0.03581 0.04627 0.05041 0.06199 0.07659 0.08512 0.09360 0.09818 0.10588 0.11313 0.13191 0.13514 0.14192 0.14544 0.15439 0.15818 0.16620 0.17076 0.17933 0.19236 0.19426 0.20223 0.20665 0.21556 0.22962 0.23084 0.23433 0.24248 0.25610 0.25669 0.26951 0.27310 0.28100 0.28914 0.29675 0.30414 0.30874 0.31811 0.31932 0.32346 0.32985 0.33217 0.34390 0.34634 0.35608 0.36136 0.36224 0.36795 0.37276 0.37406 0.38375 0.38822 0.39206 0.39528 0.40391 0.40771 0.41544 0.42052 0.42632 0.43277 0.43998 0.44584 0.45787 0.46080 0.47947 0.48044 0.49430 0.50245 0.51016 0.53427 0.54407 0.55033 0.56184 0.57154 0.58269 0.59008 0.60605 0.61442 0.61876 0.64017 0.64558 0.65890 0.66808 0.67926 0.69620 0.69810 0.70630 0.73144 0.73515 0.75071 0.75671 0.76298 0.77287 0.77921 0.78310 0.80770 0.82511 0.84795 0.86327 0.87828 0.89308 0.91476 0.92134 0.93595 0.94806 0.95513 0.96135 0.97654 0.99278 1.00948 1.02123 1.02408 1.03548 1.05337 1.06620 1.07681 1.08674 1.09172 1.09954 1.12319 1.14034 1.15970 1.17562 1.19400 1.20031 1.21878 1.26656 1.31490 1.31999 1.38156 1.42819 1.43793 1.46120 1.61714 1.67781 1.79766 1.85427 2.18295 5.86353 5.89528 5.89870 8.79710 22.21384 22.34100 22.41334 22.46466 22.49094 22.54068 22.54476 22.57225 22.57925 22.62920 22.66912 22.68425 22.69976 22.74093 22.75688 22.76919 31.49919 41.43160 41.49611 52.91128 52.93656 53.06355 217.69892 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 F F F O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.045830 -0.166469 -0.167559 -0.169721 -0.398017 -0.246064 -0.701408 0.150828 0.353932 0.167961 0.343915 -0.336469 -0.563750 -0.396148 -0.359563 0.462772 0.241370 0.045509 -0.355010 -0.388284 -0.223095 -0.227253 -0.113559 0.255443 0.252605 0.261192 0.241215 0.368714 0.308741 0.260953 0.239807 0.256099 0.259845 0.387298 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 Cl F F F O O N C C C C C C C C C C C C C C C C -0.045830 -0.166469 -0.167559 -0.169721 -0.010720 -0.246064 -0.023953 0.150828 0.353932 0.167961 0.343915 -0.081026 -0.311145 -0.134956 -0.118348 0.462772 0.241370 0.045509 -0.094056 -0.148477 0.033003 0.032592 -0.113559 0.00000 -1.21915561e+00 8.12913657e-01 -1.57613527e-02 3.78628443e+02 1.13244843e+01 1.74864402e+02 -6.09541927e+00 -5.16142947e+00 1.34891080e+02 -12.8116 -4.9480 -2.3662 0.0012 0.0019 0.0025 10.8639 15.8009 20.6101 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 10.1745 15.7423 20.5417 25.2067 47.1518 59.7093 96.4226 100.7929 130.9700 147.2245 166.6659 187.6474 197.1512 239.5764 267.2152 283.8015 296.6130 325.3895 339.0554 358.5826 382.0311 408.4481 410.3187 442.5012 456.6633 471.8228 488.4699 501.0665 516.9658 535.7361 540.2117 586.0036 619.4436 625.0215 635.7950 646.0665 658.9636 675.2584 685.9394 706.9896 715.4479 736.3774 769.2559 803.8521 821.1118 826.8583 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