Gaussian 09 GINC-KIMIK2028 CBGUSER 000220632 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.9307096 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(5,6,7)/rA:12BrFFFOCCCHHHH/rB:;;;;s5;s2s3s4s6;s1s6;s6;s8;s8;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9691.inp" -scrdir="/scratch/" chk=000220632.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 000220632 1 2 3 4 5 6 7 8 9 10 11 12 79 19 19 19 16 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 6 6 8 8 8 7 7 7 6 12 7 8 9 10 11 1.949 1.3374 1.3428 1.342 1.41 0.9876 1.5627 1.5246 1.1256 1.1084 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 8 2 2 2 3 3 4 1 1 1 6 6 10 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 7 8 9 8 9 9 3 4 6 4 6 6 6 10 11 10 11 11 112.2794 107.741 113.666 102.6885 110.8338 109.4473 112.0772 104.3344 104.2869 113.6596 104.0817 114.2989 114.9548 110.0469 107.4517 107.0897 111.7972 113.1454 107.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 8 9 2 3 4 2 3 4 2 3 4 1 10 11 1 10 11 1 10 11 -82.2687 40.9555 162.2417 -54.5545 -174.1838 65.515 -179.4915 60.8791 -59.4221 56.3943 -63.2351 176.4638 53.3181 172.6425 -66.4301 174.8346 -65.841 55.0865 -62.5659 56.7585 177.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 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 12 12 12 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= 1540 NPrTT= 7791 LenC2= 1513 LenP2D= 5699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 4.11D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00318 0.00382 0.04584 0.05094 0.05273 0.05759 0.07290 0.07976 0.08250 0.15552 0.16016 0.16097 0.16677 0.17324 0.20437 0.22141 0.24488 0.25407 0.27239 0.29971 0.31382 0.32831 0.32987 0.36200 0.45179 0.48142 0.50090 0.54555 0.59690 RFO step: Lambda=-4.03140396D-07. 1 2 3 0.00165767 0.00000173 0.00000000 0.00000179 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.80040 2.64198 2.67953 2.68965 2.73922 1.87570 2.92864 2.90912 2.08313 2.07812 2.08242 1.92347 1.91310 2.00105 1.83138 1.91207 1.87392 1.92710 1.86916 1.87050 1.96864 1.86263 1.95326 1.93413 1.93197 1.84432 1.85167 1.94766 1.95967 1.92273 -1.23152 0.92699 3.04414 -1.04620 3.12781 1.05096 3.02711 0.91794 -1.15890 0.93395 -1.17522 3.03112 1.07368 3.12253 -0.99208 -3.05045 -1.00160 1.16698 -0.99014 1.05871 -3.05590 -0.00004 0.00039 -0.00020 0.00011 -0.00012 0.00000 0.00003 0.00007 -0.00001 -0.00001 0.00001 -0.00006 -0.00001 0.00005 -0.00002 -0.00005 0.00002 0.00001 -0.00005 -0.00003 0.00000 -0.00004 0.00008 0.00003 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00027 0.00031 -0.00047 -0.00002 0.00002 0.00007 0.00042 0.00009 -0.00006 0.00000 0.00000 0.00010 0.00018 0.00016 0.00009 -0.00033 -0.00023 0.00012 0.00002 -0.00028 -0.00014 0.00004 0.00024 0.00010 0.00041 0.00011 0.00030 -0.00035 -0.00032 -0.00008 0.00073 0.00056 0.00086 -0.00002 -0.00012 -0.00040 -0.00012 -0.00022 -0.00050 0.00006 -0.00004 -0.00032 -0.00267 -0.00248 -0.00310 -0.00257 -0.00238 -0.00300 -0.00297 -0.00279 -0.00341 -0.00025 0.00057 -0.00026 0.00027 -0.00032 -0.00006 -0.00015 0.00024 0.00000 -0.00001 0.00004 -0.00038 -0.00020 0.00022 -0.00024 -0.00005 0.00020 0.00007 -0.00019 0.00004 -0.00006 0.00002 0.00023 -0.00005 -0.00005 -0.00028 -0.00005 -0.00005 0.00023 0.00016 0.00130 0.00123 0.00128 -0.00028 -0.00016 -0.00031 -0.00038 -0.00026 -0.00041 -0.00056 -0.00044 -0.00058 0.00012 -0.00029 0.00007 -0.00003 -0.00044 -0.00008 0.00023 -0.00018 0.00018 -0.00052 0.00088 -0.00074 0.00025 -0.00030 0.00001 0.00027 0.00033 -0.00006 -0.00001 0.00004 -0.00029 -0.00002 0.00038 -0.00015 -0.00038 -0.00002 0.00019 -0.00017 -0.00024 -0.00019 0.00006 0.00047 0.00005 0.00035 -0.00017 0.00025 -0.00039 -0.00009 0.00008 0.00203 0.00179 0.00215 -0.00030 -0.00028 -0.00070 -0.00050 -0.00048 -0.00090 -0.00050 -0.00048 -0.00090 -0.00254 -0.00277 -0.00303 -0.00259 -0.00282 -0.00308 -0.00274 -0.00297 -0.00323 3.79988 2.64286 2.67879 2.68990 2.73892 1.87571 2.92891 2.90945 2.08306 2.07811 2.08246 1.92318 1.91308 2.00143 1.83123 1.91169 1.87390 1.92729 1.86898 1.87026 1.96844 1.86269 1.95373 1.93417 1.93232 1.84415 1.85192 1.94727 1.95958 1.92281 -1.22949 0.92878 3.04629 -1.04651 3.12752 1.05026 3.02661 0.91746 -1.15981 0.93345 -1.17570 3.03022 1.07113 3.11975 -0.99511 -3.05304 -1.00442 1.16390 -0.99288 1.05574 -3.05913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000072 0.005623 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.553436e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 6 6 8 8 8 7 7 7 6 12 7 8 9 10 11 2.0111 1.3981 1.4179 1.4233 1.4495 0.9926 1.5498 1.5394 1.1023 1.0997 1.102 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 5 5 5 7 7 8 2 2 2 3 3 4 1 1 1 6 6 10 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 7 8 9 8 9 9 3 4 6 4 6 6 6 10 11 10 11 11 110.2067 109.6125 114.6519 104.9302 109.5535 107.3679 110.4148 107.0948 107.1718 112.7947 106.7208 111.9138 110.8173 110.6938 105.6717 106.0928 111.5929 112.2809 110.1641 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 12 12 12 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 8 9 2 3 4 2 3 4 2 3 4 1 10 11 1 10 11 1 10 -70.5611 53.1126 174.4163 -59.943 179.2101 60.2158 173.4408 52.5939 -66.4003 53.5116 -67.3353 173.6705 61.5171 178.9076 -56.8421 -174.7778 -57.3872 66.8631 -56.7308 60.6597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.9307096 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(5,6,7)/rA:12BrFFFOCCCHHHH/rB:;;;;s5;s2s3s4s6;s1s6;s6;s8;s8;s5;/rC:;;;;;;;;;;;; 0.000000 5.284550 0.000000 4.829626 2.116859 0.000000 4.761322 2.115539 2.116898 0.000000 3.131350 2.791407 3.612222 2.911291 0.000000 2.856603 2.430630 2.443817 2.452078 1.409979 0.000000 4.285548 1.337383 1.342847 1.342040 2.402671 1.562689 0.000000 1.948987 3.741663 2.982161 2.980257 2.457292 1.524619 2.541884 0.000000 3.085903 2.703579 2.766726 3.384301 1.988048 1.125640 2.209154 2.209432 0.000000 2.514514 4.095733 2.772376 3.408550 3.409374 2.192705 2.858640 1.108386 2.556641 0.000000 2.508055 4.049685 3.293764 2.695596 2.833780 2.207931 2.791803 1.106489 3.149753 1.780766 0.000000 3.182216 3.325393 4.031267 2.844486 0.987642 2.004839 2.791914 2.569111 2.842606 3.634936 2.559583 0.000000 3.4035223 0.5718981 0.5407699 -10.01791 -9.98291 -1.25890 -1.15344 -1.14875 -0.99486 -0.79616 -0.73245 -0.65004 -0.61146 -0.55476 -0.55216 -0.54421 -0.48011 -0.46423 -0.41994 -0.41726 -0.40281 -0.39592 -0.38069 -0.37709 -0.36183 -0.35804 -0.31774 -0.27202 -0.26552 -0.26028 -0.06682 -0.00158 0.02084 0.03035 0.04986 0.06211 0.07583 0.10664 0.10999 0.12656 0.13441 0.16409 0.18429 0.20469 0.24393 0.26047 0.27634 0.29946 0.32173 0.35435 0.36339 0.38789 0.39861 0.41416 0.43991 0.45868 0.56326 0.63518 0.70415 0.73764 0.75106 0.77214 0.81549 0.86854 0.89882 0.90495 0.92668 0.95090 1.01788 1.04334 1.07358 1.11129 1.14203 1.15889 1.21159 1.60089 1.84268 1.88630 2.08526 6.60574 22.25556 22.45173 22.55188 41.46256 52.92161 52.94298 53.01837 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 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 -24.32295 -24.31884 -24.31331 -18.80104 -10.16253 -10.01791 -9.98291 -1.25890 -1.15344 -1.14875 -0.99486 -0.79616 -0.73245 -0.65004 -0.61146 -0.55476 -0.55216 -0.54421 -0.48011 -0.46423 -0.41994 -0.41726 -0.40281 -0.39592 -0.38069 -0.37709 -0.36183 -0.35804 -0.31774 -0.27202 -0.26552 -0.26028 -0.06682 -0.00158 0.02084 0.03035 0.04986 0.06211 0.07583 0.10664 0.10999 0.12656 0.13441 0.16409 0.18429 0.20469 0.24393 0.26047 0.27634 0.29946 0.32173 0.35435 0.36339 0.38789 0.39861 0.41416 0.43991 0.45868 0.56326 0.63518 0.70415 0.73764 0.75106 0.77214 0.81549 0.86854 0.89882 0.90495 0.92668 0.95090 1.01788 1.04334 1.07358 1.11129 1.14203 1.15889 1.21159 1.60089 1.84268 1.88630 2.08526 6.60574 22.25556 22.45173 22.55188 41.46256 52.92161 52.94298 53.01837 0.00006 0.00009 0.00001 0.00002 -0.00036 -0.00022 -0.00006 0.00023 0.00017 -0.00024 0.01814 0.41749 0.32248 0.25342 0.13766 -0.06092 0.05440 -0.01368 -0.02082 0.02372 -0.01417 0.01712 -0.11373 0.02023 -0.03934 -0.01823 -0.06285 -0.00563 -0.00037 0.00762 -0.00165 0.00535 -0.19241 -0.00289 -0.00143 0.03973 0.00970 -0.05250 -0.04829 -0.01222 0.01586 0.00136 0.04354 0.00692 -0.04926 0.01438 0.00725 -0.03559 0.02861 -0.01466 -0.02264 0.13264 -0.05699 -0.00191 -0.07613 -0.08120 0.00126 0.03143 -0.12071 -0.01061 -0.01920 -0.06081 0.01390 -0.00910 -0.00471 0.01396 -0.04904 -0.02635 0.01058 -0.01452 -0.01278 0.00910 -0.00735 0.00629 -0.01001 -0.03199 0.08425 0.02080 0.00353 0.03635 -0.07677 -2.21826 0.05060 0.00302 -0.00513 -0.00364 0.00039 0.00955 -0.01343 -0.00032 -0.00038 0.00010 -0.00011 0.00140 0.00020 0.00229 -0.00071 0.00039 -0.00341 0.00446 0.23456 0.22020 0.19302 0.12466 -0.06610 0.06004 -0.02856 -0.01929 0.01668 -0.01604 0.02264 -0.14149 0.02794 -0.06219 -0.03060 -0.09307 -0.00702 0.01540 -0.00010 -0.01485 0.00882 -0.53796 -0.01641 -0.00048 0.15155 -0.10114 -0.23566 -0.09735 -0.12555 0.02263 0.20197 0.20879 -0.11819 -0.32491 0.20866 0.38599 0.04802 -0.11800 0.00542 -0.01921 0.51737 -0.67331 -0.17984 -0.60561 -0.05458 -0.00270 -0.15976 -0.55614 -0.02503 -0.02227 -0.25690 0.04691 0.03559 0.04608 0.14876 -0.42399 -0.37117 -0.04842 -0.09536 -0.10077 -0.19264 -0.02374 0.05866 0.01524 -0.10526 0.28608 -0.00498 0.09299 0.14404 -0.06868 3.65042 -0.13302 -0.03784 -0.06805 0.00534 0.00745 -0.04556 0.03987 -0.00004 -0.00004 0.00001 -0.00007 0.00004 -0.00026 0.00057 0.00035 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21390 0.76966 0.96406 1.33319 1.36086 0.18967 0.49554 0.53763 0.02291 0.02107 0.01956 1.13096 0.86127 1.03088 0.88976 1.25784 1.31821 1.37077 0.38405 0.41633 0.45983 1.13095 0.86128 1.02898 0.89073 1.38791 1.17370 1.38641 0.47618 0.32683 0.47668 1.13095 0.86129 1.02889 0.89058 1.39299 1.41299 1.14273 0.48087 0.49671 0.30191 1.13230 0.85949 0.94730 0.89261 1.34283 1.04876 1.07197 0.51467 0.30892 0.26823 1.17439 0.81416 0.74705 0.53653 0.84809 0.76381 0.96280 0.06649 0.02411 0.20557 1.17469 0.81385 0.83558 0.19736 0.92045 0.72457 0.71701 0.08524 0.08668 0.07797 1.17434 0.81423 0.72015 0.82024 0.75320 0.93083 0.95559 0.09300 0.23662 0.27056 0.49972 0.21447 0.50309 0.18336 0.50527 0.19801 0.48285 0.15350 -1.2588 -1.0993 1.0929 1.9968 -62.2869 -56.9312 -52.0815 0.6755 -1.3437 2.5520 -5.1871 0.1686 5.0184 0.6755 -1.3437 2.5520 102.6476 -2.1553 -5.9127 30.2107 4.6480 -1.4577 29.7772 4.4446 5.6467 -1.7093 -1345.2233 -256.6494 -137.7790 -28.2844 20.0601 1.6408 15.7210 3.9490 4.6469 -274.8958 -257.4602 -60.4833 1.9557 -0.5958 -3.3415 0 0 0 0 0 0 0 0 0 0 0 0 188.9307096 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(5,6,7)/rA:12BrFFFOCCCHHHH/rB:;;;;s5;s2s3s4s6;s1s6;s6;s8;s8;s5;/rC:;;;;;;;;;;;; 0.000000 5.380166 0.000000 4.731015 2.265092 0.000000 4.876361 2.270543 2.279833 0.000000 3.325719 2.899768 3.710644 2.879606 0.000000 2.932984 2.456681 2.460206 2.448550 1.449530 0.000000 4.337115 1.398073 1.417946 1.423301 2.451733 1.549771 0.000000 2.011086 3.778264 2.871639 2.989684 2.516452 1.539441 2.523618 0.000000 3.068470 2.648415 2.751243 3.368332 2.034615 1.102343 2.153340 2.183784 0.000000 2.539410 4.039840 2.530064 3.363444 3.459902 2.196639 2.763002 1.099695 2.549558 0.000000 2.547038 4.172458 3.297681 2.759182 2.805169 2.206943 2.851759 1.101968 3.112893 1.805303 0.000000 3.589233 3.325084 4.012956 2.636477 0.992579 2.019970 2.727950 2.680930 2.878964 3.697733 2.557151 0.000000 3.0147830 0.5596263 0.5276046 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= 89 89 89 89 89 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1540 NPrTT= 7791 LenC2= 1506 LenP2D= 5654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 4.45D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 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= 89 89 89 89 89 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -504.178896378046 -504.184556774478 -0.005660396432 -504.323061287336 -0.138504512858 -504.324187159561 -0.001125872224 -504.326992618115 -0.002805458554 -504.327035098551 -0.000042480437 -504.327039828545 -0.000004729993 -504.327040029617 -0.000000201072 -504.327040063144 -0.000000033527 -504.327040065096 -0.000000001952 -504.327040065167 -0.000000000071 -504.327040065186 -0.000000000019 -504.327040065183 0.000000000003 -504.327040065 13 4.940661543658e+02 -1.994034250660e+03 5.925566424426e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976498. IVT= 43405 IEndB= 43405 NGot= 939524096 MDV= 931458677 LenX= 931458677 LenY= 931450315 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.95230622e-01 -4.32494197e-01 4.29979853e-01 1 2 3 4 5 6 7 8 9 10 11 12 35 9 9 9 8 6 6 6 1 1 1 1 -0.020397276 0.003433227 -0.002776926 0.031651565 0.050686148 -0.034419846 0.000631688 -0.067963901 -0.029262178 -0.004510373 0.005232018 0.074519596 -0.003808911 0.029335744 0.007166388 0.008939881 -0.007409602 -0.013837187 -0.031502917 0.007503046 -0.018169598 0.012822846 -0.021049995 0.003242543 0.004949564 -0.008611918 0.012600641 -0.000293883 0.004736638 -0.000291538 0.001234759 0.003624908 -0.001663333 0.000283057 0.000483688 0.002891439 0.074519596 0.023466071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.347825684031 -504.347858520552 -0.000032836520 -504.347857825349 0.000000695203 -504.347859199951 -0.000001374602 -504.347859217807 -0.000000017856 -504.347859223531 -0.000000005724 -504.347859223676 -0.000000000144 -504.347859223687 -0.000000000011 -504.347859223694 -0.000000000007 -504.347859224 9 4.933953081678e+02 -1.973629611687e+03 5.828124506731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8976498. IVT= 43405 IEndB= 43405 NGot= 939524096 MDV= 931458677 LenX= 931458677 LenY= 931450315 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= 4005 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 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 -24.328878 -24.328791 -24.327272 -18.807028 -10.172659 -10.022236 -9.985811 -1.214103 -1.138079 -1.136522 -0.983647 -0.787568 -0.736959 -0.653762 -0.606403 -0.544792 -0.542108 -0.533269 -0.474939 -0.459406 -0.413305 -0.411827 -0.401419 -0.391112 -0.386771 -0.380137 -0.367817 -0.360948 -0.323542 -0.274453 -0.262751 -0.259824 -0.080805 -0.018336 0.015225 0.017452 0.029126 0.034025 0.045027 0.065725 0.098281 0.108418 0.127695 0.149616 0.172364 0.192528 0.234702 0.256038 0.278816 0.294734 0.310205 0.344846 0.361257 0.382312 0.393737 0.414742 0.446600 0.467689 0.572076 0.632019 0.704082 0.722275 0.741116 0.760713 0.813967 0.861193 0.899432 0.903548 0.929430 0.952899 1.013291 1.026834 1.059994 1.090598 1.127306 1.156422 1.203666 1.583586 1.802571 1.859839 2.090456 6.428127 22.236225 22.455007 22.545192 41.450467 52.892250 52.916330 53.011580 37.167068 37.166875 37.166460 29.118037 15.965199 15.958666 15.957769 3.295444 3.871519 3.871989 2.521800 1.162632 1.490178 2.083627 1.986195 2.403915 2.505050 2.306398 1.537861 1.438467 3.062145 3.039349 1.687404 2.303097 3.118691 3.001073 3.492238 1.877210 2.212628 2.187181 0.875472 0.866015 1.463364 2.464509 3.735911 1.386331 1.858711 0.664096 2.111971 1.016969 1.730482 1.218369 1.301771 1.946289 1.750700 2.196827 1.653214 1.511098 1.567418 1.714611 1.941209 1.666918 2.283270 1.641181 1.627537 1.302909 1.074378 1.148970 2.320242 2.472119 2.965092 3.193487 3.182307 3.021309 3.053572 3.146242 3.126451 3.266179 3.213704 3.208185 2.893683 2.810020 3.259773 3.291594 3.227352 3.207947 2.869637 5.003162 6.286703 6.336286 6.450676 3.094943 57.387373 57.402134 57.378308 105.850611 135.440026 135.436010 135.434263 4.933953081678D+02 PT327S Tue Dec 5 14:58:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br F F F O C C C H H H H 0.071946 -0.119905 -0.139668 -0.139897 -0.387074 -0.142991 0.366612 -0.768749 0.285814 0.313552 0.296714 0.363645 0.00000 -10.02224 -9.98581 -1.21410 -1.13808 -1.13652 -0.98365 -0.78757 -0.73696 -0.65376 -0.60640 -0.54479 -0.54211 -0.53327 -0.47494 -0.45941 -0.41330 -0.41183 -0.40142 -0.39111 -0.38677 -0.38014 -0.36782 -0.36095 -0.32354 -0.27445 -0.26275 -0.25982 -0.08080 -0.01834 0.01522 0.01745 0.02913 0.03402 0.04503 0.06573 0.09828 0.10842 0.12769 0.14962 0.17236 0.19253 0.23470 0.25604 0.27882 0.29473 0.31020 0.34485 0.36126 0.38231 0.39374 0.41474 0.44660 0.46769 0.57208 0.63202 0.70408 0.72227 0.74112 0.76071 0.81397 0.86119 0.89943 0.90355 0.92943 0.95290 1.01329 1.02683 1.05999 1.09060 1.12731 1.15642 1.20367 1.58359 1.80257 1.85984 2.09046 6.42813 22.23623 22.45501 22.54519 41.45047 52.89225 52.91633 53.01158 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 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 -24.32888 -24.32879 -24.32727 -18.80703 -10.17266 -10.02224 -9.98581 -1.21410 -1.13808 -1.13652 -0.98365 -0.78757 -0.73696 -0.65376 -0.60640 -0.54479 -0.54211 -0.53327 -0.47494 -0.45941 -0.41330 -0.41183 -0.40142 -0.39111 -0.38677 -0.38014 -0.36782 -0.36095 -0.32354 -0.27445 -0.26275 -0.25982 -0.08080 -0.01834 0.01522 0.01745 0.02913 0.03402 0.04503 0.06573 0.09828 0.10842 0.12769 0.14962 0.17236 0.19253 0.23470 0.25604 0.27882 0.29473 0.31020 0.34485 0.36126 0.38231 0.39374 0.41474 0.44660 0.46769 0.57208 0.63202 0.70408 0.72227 0.74112 0.76071 0.81397 0.86119 0.89943 0.90355 0.92943 0.95290 1.01329 1.02683 1.05999 1.09060 1.12731 1.15642 1.20367 1.58359 1.80257 1.85984 2.09046 6.42813 22.23623 22.45501 22.54519 41.45047 52.89225 52.91633 53.01158 0.00006 0.00007 0.00001 0.00005 -0.00040 -0.00020 -0.00004 0.00027 -0.00031 0.00004 0.01270 0.36876 0.38061 0.26551 0.11952 0.06016 -0.05496 0.00804 -0.00030 0.03227 -0.00667 0.02462 -0.05252 0.07250 -0.02867 -0.00593 0.00214 -0.08057 -0.00784 0.00700 -0.00048 0.00364 -0.17683 -0.00519 -0.03862 0.01630 0.03480 0.01667 -0.03957 0.00758 0.00377 0.04128 0.03748 -0.00952 -0.04892 0.01530 0.01623 -0.03334 0.03000 -0.00502 -0.01824 0.12462 0.07585 -0.01317 -0.05571 -0.10073 0.00372 0.03963 -0.12078 -0.00845 -0.03126 -0.05091 0.01329 -0.02048 0.00547 -0.00153 -0.06055 -0.02250 0.00310 -0.01254 -0.01254 0.01843 -0.01035 0.00671 -0.01087 0.03481 0.07531 0.03597 0.00210 0.02649 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21516 0.76850 0.94875 1.35602 1.34159 0.20058 0.52662 0.53137 0.02163 0.02328 0.02164 1.13104 0.86121 1.03400 0.90700 1.26654 1.30742 1.33545 0.40388 0.43508 0.45543 1.13104 0.86123 1.03186 0.90981 1.40588 1.12143 1.37994 0.49373 0.34233 0.48838 1.13103 0.86125 1.03092 0.91125 1.39980 1.40509 1.10256 0.49211 0.50444 0.33483 1.13238 0.85942 0.95189 0.90912 1.34799 1.03588 1.05021 0.52737 0.32737 0.25041 1.17441 0.81413 0.74907 0.53378 0.83953 0.76026 0.96735 0.04588 0.02617 0.22191 1.17495 0.81378 0.83203 0.26217 0.88649 0.69584 0.68337 0.07941 0.08339 0.07474 1.17440 0.81422 0.72393 0.81458 0.73054 0.93087 0.94703 0.11352 0.21468 0.24957 0.50790 0.19760 0.50544 0.18422 0.50693 0.20164 0.48233 0.15883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br F F F O C C C H H H H 0.044880 -0.137055 -0.165618 -0.173274 -0.392042 -0.132499 0.413834 -0.713339 0.294500 0.310343 0.291437 0.358833 0.00000 -2.51757641e-01 -3.85220588e-01 4.45819153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6399 -0.9791 1.1332 1.6286 -63.0260 -57.6154 -51.9175 1.1375 -1.2345 2.4594 -5.5064 -0.0958 5.6022 1.1375 -1.2345 2.4594 109.3402 4.8661 3.4829 34.5270 5.6190 0.3038 30.6685 7.7752 8.3946 -0.7695 -1368.6170 -282.9829 -149.5875 -50.7049 3.8948 -24.8076 9.4160 -20.1962 -0.2103 -288.7056 -262.7882 -65.2790 -1.5876 -7.4841 -13.3997 0 -504.3478592 5.647E-9 1.306E-4 -4.0938461,-0.0712183,4.1650644,0.8457331,-0.9178398,1.8285258 C01 [X(C3H4Br1F3O1)] -0.2517576 -0.3852206 0.4458192 @ 0.000035658 -0.000024542 0.000012092 0.000278126 0.000220913 -0.000177586 0.000020194 0.000205337 0.000053565 0.000054118 0.000007240 0.000105505 0.000022943 -0.000068786 -0.000070451 -0.000035133 0.000189412 0.000015947 -0.000339221 -0.000464603 0.000044281 -0.000061933 -0.000071484 0.000037484 0.000016273 0.000016177 0.000010033 -0.000007216 0.000025478 -0.000039359 0.000009216 -0.000001593 0.000004539 0.000006973 -0.000033547 0.000003949 188.9307096 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(5,6,7)/rA:12BrFFFOCCCHHHH/rB:;;;;s5;s2s3s4s6;s1s6;s6;s8;s8;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000220632 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H4BrF3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.9307096 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(5,6,7)/rA:12BrFFFOCCCHHHH/rB:;;;;s5;s2s3s4s6;s1s6;s6;s8;s8;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23917.inp" -scrdir="/scratch/" chk=000220632-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 000220632 1 2 3 4 5 6 7 8 9 10 11 12 79 19 19 19 16 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 (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| 0.000432 0.000126 0.011690 0.004414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.652712e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 393.0739919949 89 203 89 32 32 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 188.9307096 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(5,6,7)/rA:12BrFFFOCCCHHHH/rB:;;;;s5;s2s3s4s6;s1s6;s6;s8;s8;s5;/rC:;;;;;;;;;;;; 0.000000 5.380166 0.000000 4.731015 2.265091 0.000000 4.876361 2.270543 2.279833 0.000000 3.325719 2.899768 3.710644 2.879606 0.000000 2.932984 2.456681 2.460206 2.448550 1.449530 0.000000 4.337115 1.398074 1.417946 1.423300 2.451733 1.549770 0.000000 2.011086 3.778264 2.871638 2.989684 2.516452 1.539441 2.523617 0.000000 3.068470 2.648415 2.751244 3.368332 2.034614 1.102343 2.153340 2.183783 0.000000 2.539409 4.039840 2.530064 3.363444 3.459902 2.196639 2.763002 1.099694 2.549558 0.000000 2.547039 4.172458 3.297681 2.759182 2.805169 2.206943 2.851758 1.101968 3.112893 1.805303 0.000000 3.589234 3.325084 4.012956 2.636477 0.992580 2.019970 2.727950 2.680930 2.878964 3.697732 2.557151 0.000000 C3H4BrF3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 188.9307096 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(5,6,7)/rA:12BrFFFOCCCHHHH/rB:;;;;s5;s2s3s4s6;s1s6;s6;s8;s8;s5;/rC:;;;;;;;;;;;; 3.0147831 0.5596263 0.5276046 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= 1540 NPrTT= 7791 LenC2= 1506 LenP2D= 5654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 89 RedAO= T EigKep= 4.45D-03 NBF= 89 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 89 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= 89 89 89 89 89 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -504.190570175445 -504.171701398404 0.018868777042 -504.342285851178 -0.170584452774 -504.343721652196 -0.001435801018 -504.347781880516 -0.004060228320 -504.347858773462 -0.000076892946 -504.347866676545 -0.000007903082 -504.347867588510 -0.000000911966 -504.347867626580 -0.000000038070 -504.347867628978 -0.000000002398 -504.347867629558 -0.000000000579 -504.347867629581 -0.000000000024 -504.347867629585 -0.000000000003 -504.347867630 13 4.933953444232e+02 -1.973629774207e+03 5.828125701593e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8976642. IVT= 43549 IEndB= 43549 NGot= 939524096 MDV= 931458533 LenX= 931458533 LenY= 931450171 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523883 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8949835. 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= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.68D-15 2.56D-09 XBig12= 7.48D+01 5.88D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.68D-15 2.56D-09 XBig12= 1.44D+01 8.35D-01. 36 vectors produced by pass 2 Test12= 4.68D-15 2.56D-09 XBig12= 1.60D-01 5.45D-02. 36 vectors produced by pass 3 Test12= 4.68D-15 2.56D-09 XBig12= 1.45D-04 2.13D-03. 27 vectors produced by pass 4 Test12= 4.68D-15 2.56D-09 XBig12= 2.49D-08 2.29D-05. 4 vectors produced by pass 5 Test12= 4.68D-15 2.56D-09 XBig12= 2.56D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 4.68D-15 2.56D-09 XBig12= 6.00D-16 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.172 -2.879 42.717 2.933 -0.401 39.750 104.413 -8.465 70.811 7.584 -0.855 65.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT195.800S Tue Dec 5 14:59:35 2017 -24.32888 -24.32879 -24.32726 -18.80703 -10.17266 -10.02223 -9.98581 -1.21410 -1.13808 -1.13652 -0.98365 -0.78757 -0.73696 -0.65376 -0.60640 -0.54479 -0.54211 -0.53327 -0.47494 -0.45940 -0.41331 -0.41182 -0.40142 -0.39111 -0.38677 -0.38014 -0.36782 -0.36095 -0.32354 -0.27445 -0.26274 -0.25982 -0.08080 -0.01833 0.01523 0.01745 0.02913 0.03405 0.04503 0.06573 0.09829 0.10842 0.12770 0.14962 0.17237 0.19253 0.23471 0.25604 0.27883 0.29473 0.31020 0.34485 0.36126 0.38235 0.39374 0.41470 0.44658 0.46764 0.57208 0.63202 0.70408 0.72227 0.74111 0.76072 0.81397 0.86119 0.89943 0.90354 0.92942 0.95289 1.01329 1.02683 1.05999 1.09059 1.12730 1.15642 1.20367 1.58359 1.80258 1.85984 2.09047 6.42817 22.23623 22.45501 22.54520 41.45047 52.89225 52.91633 53.01158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br F F F O C C C H H H H 0.044897 -0.137060 -0.165621 -0.173270 -0.392046 -0.132422 0.413789 -0.713397 0.294489 0.310349 0.291466 0.358826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br F F F O C C C 0.044897 -0.137060 -0.165621 -0.173270 -0.033220 0.162067 0.413789 -0.111582 0.00000 -2.56508442e-01 -3.34622396e-01 4.82458732e-01 6.91716639e+01 -2.87868405e+00 4.27168143e+01 2.93315931e+00 -4.00648940e-01 3.97497866e+01 -4.5707 -2.6422 0.0006 0.0008 0.0012 6.2020 58.7271 67.8900 133.1803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.6790 67.8516 133.1791 177.0939 217.1380 287.0285 319.1392 361.6402 429.6138 489.0809 510.7163 585.7729 662.8024 764.3665 840.6423 955.8825 1010.3087 1049.5142 1078.8410 1116.9641 1175.6580 1244.4427 1294.5977 1319.5419 1382.8092 1447.3787 3055.2980 3087.1735 3142.3869 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