Gaussian 09 GINC-KIMIK2022 CBGUSER 000067889 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 149.04750959999996 0 1 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,2.3,4.3,9.1/rA:15FFFOO1CCC3C3C3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s9;s6;s6;s9;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29739.inp" -scrdir="/scratch/" chk=000067889.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 16 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 6 6 8 9 9 10 10 7 7 7 6 8 8 7 11 12 9 10 13 14 15 1.3511 1.3498 1.3496 1.4314 1.3602 1.2209 1.5067 1.0955 1.0956 1.4775 1.336 1.0843 1.085 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 7 7 11 1 1 1 2 2 3 4 4 5 8 8 10 9 9 14 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 7 11 12 11 12 12 2 3 6 3 6 6 5 9 9 10 13 13 14 15 15 115.4548 109.0726 109.4397 109.4665 109.7769 109.7687 109.3024 107.7382 107.7081 110.6101 108.0961 111.2646 111.2715 127.0019 107.6358 125.3622 120.0519 119.2114 120.7367 120.0111 122.5302 117.4586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 4 4 4 11 11 11 12 12 12 4 4 5 5 8 8 13 13 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 7 11 12 5 9 1 2 3 1 2 3 1 2 3 10 13 10 13 14 15 14 15 -179.9947 59.8941 -59.8772 -0.002 -179.9138 -59.5642 -179.2762 60.1146 60.3391 -59.3729 -179.9822 -179.4952 60.7928 -59.8165 179.9741 -0.0372 0.0604 -179.9509 179.9851 -0.0078 -0.0034 -179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2294 LenP2D= 8243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00675 0.01064 0.01276 0.02055 0.02219 0.02912 0.02935 0.05603 0.05865 0.06191 0.08304 0.08860 0.11033 0.13534 0.15049 0.16004 0.16023 0.17170 0.22006 0.22336 0.23803 0.25001 0.25019 0.25334 0.27218 0.32719 0.33453 0.34175 0.34569 0.35403 0.35471 0.36071 0.39775 0.42707 0.43535 0.54649 0.54986 0.60069 0.88474 RFO step: Lambda=-1.64053651D-06. 1 2 0.00129360 0.00000097 0.00000086 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.66117 2.68230 2.66121 2.77638 2.67470 2.36751 2.87168 2.08515 2.08518 2.79636 2.56734 2.06751 2.06807 2.07152 1.99656 1.86420 1.93517 1.93520 1.91509 1.91508 1.89895 1.86755 1.87080 1.97508 1.86757 1.90190 1.97503 2.13009 1.91398 2.23911 2.10936 2.03329 2.14054 2.11868 2.10377 2.06073 -3.14136 1.05594 -1.05548 0.00051 3.14098 -1.06643 3.14142 1.06609 1.03238 -1.04296 -3.11829 3.11792 1.04258 -1.03275 -3.14103 0.00058 -0.00066 3.14095 -3.14153 0.00000 0.00004 3.14158 -0.00035 -0.00004 -0.00036 -0.00001 -0.00007 -0.00050 0.00044 0.00011 0.00010 0.00029 0.00011 0.00010 0.00012 0.00008 0.00011 -0.00016 0.00010 0.00010 -0.00001 -0.00001 -0.00002 0.00010 0.00003 -0.00005 0.00009 -0.00011 -0.00004 0.00006 -0.00007 0.00001 -0.00001 0.00006 -0.00006 -0.00005 0.00012 -0.00007 0.00000 0.00006 -0.00006 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00027 -0.00068 -0.00032 -0.00040 -0.00054 -0.00021 0.00073 0.00016 0.00015 0.00043 0.00006 0.00014 0.00012 0.00009 0.00029 -0.00034 0.00007 0.00004 0.00019 0.00022 -0.00017 -0.00012 0.00030 0.00010 -0.00015 -0.00026 0.00011 0.00057 -0.00024 -0.00033 -0.00005 0.00032 -0.00027 -0.00018 0.00037 -0.00019 -0.00002 -0.00008 0.00006 -0.00040 0.00042 -0.00019 0.00007 0.00036 -0.00021 0.00006 0.00035 -0.00016 0.00010 0.00040 -0.00044 -0.00044 0.00044 0.00043 -0.00003 -0.00001 -0.00003 -0.00001 -0.00075 0.00039 -0.00070 0.00030 0.00032 -0.00056 0.00061 0.00013 0.00010 0.00045 0.00004 0.00009 0.00019 0.00008 0.00022 -0.00025 0.00065 0.00066 -0.00055 -0.00057 0.00003 0.00067 -0.00026 -0.00050 0.00072 -0.00006 -0.00044 -0.00013 -0.00020 0.00033 0.00002 0.00021 -0.00023 -0.00020 0.00051 -0.00031 -0.00003 0.00043 -0.00050 -0.00009 0.00012 0.00049 0.00000 -0.00059 0.00082 0.00032 -0.00026 0.00016 -0.00033 -0.00091 -0.00012 -0.00013 0.00011 0.00010 -0.00003 0.00001 -0.00002 0.00002 -0.00102 -0.00030 -0.00102 -0.00010 -0.00022 -0.00077 0.00134 0.00028 0.00024 0.00088 0.00010 0.00023 0.00031 0.00017 0.00051 -0.00060 0.00072 0.00070 -0.00037 -0.00035 -0.00014 0.00055 0.00003 -0.00040 0.00056 -0.00031 -0.00033 0.00044 -0.00044 0.00000 -0.00003 0.00053 -0.00050 -0.00038 0.00088 -0.00050 -0.00005 0.00035 -0.00044 -0.00049 0.00054 0.00030 0.00007 -0.00022 0.00061 0.00038 0.00009 0.00000 -0.00023 -0.00052 -0.00056 -0.00058 0.00055 0.00053 -0.00006 0.00000 -0.00004 0.00001 2.66015 2.68200 2.66019 2.77628 2.67448 2.36674 2.87302 2.08543 2.08543 2.79723 2.56744 2.06775 2.06838 2.07168 1.99707 1.86361 1.93589 1.93591 1.91473 1.91473 1.89881 1.86810 1.87083 1.97468 1.86813 1.90159 1.97471 2.13053 1.91354 2.23911 2.10933 2.03381 2.14004 2.11830 2.10466 2.06023 -3.14141 1.05629 -1.05592 0.00003 3.14152 -1.06613 3.14149 1.06587 1.03299 -1.04258 -3.11820 3.11792 1.04235 -1.03327 -3.14159 0.00000 -0.00011 3.14148 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000131 0.003163 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417501e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 6 6 8 9 9 10 10 7 7 7 6 8 8 7 11 12 9 10 13 14 15 1.4082 1.4194 1.4083 1.4692 1.4154 1.2528 1.5196 1.1034 1.1034 1.4798 1.3586 1.0941 1.0944 1.0962 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 4 4 4 7 7 11 1 1 1 2 2 3 4 4 5 8 8 10 9 9 14 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 7 11 12 11 12 12 2 3 6 3 6 6 5 9 9 10 13 13 14 15 15 114.3943 106.8109 110.8768 110.879 109.7268 109.726 108.8018 107.0027 107.1887 113.1638 107.0037 108.9711 113.1612 122.0454 109.6631 128.2915 120.8574 116.4987 122.6439 121.3916 120.5373 118.0711 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 8 8 8 6 6 4 4 4 11 11 11 12 12 12 4 4 5 5 8 8 13 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 6 6 6 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 7 11 12 5 9 1 2 3 1 2 3 1 2 3 10 13 10 13 14 15 14 -179.9869 60.5008 -60.4743 0.0295 179.9649 -61.1017 179.9903 61.0826 59.151 -59.757 -178.6647 178.6434 59.7353 -59.1723 -179.968 0.0331 -0.0377 179.9633 180.0033 0.0003 0.0022 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,2.3,4.3,9.1/rA:15FFFOO1CCC3C3C3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s9;s6;s6;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.181416 0.000000 2.180881 2.185189 0.000000 2.774729 3.589865 2.790761 0.000000 4.766946 5.017724 4.780494 2.310759 0.000000 2.351373 2.359526 2.359507 1.431450 2.728738 0.000000 1.351096 1.349772 1.349627 2.393511 4.210290 1.506747 0.000000 4.048291 4.710432 4.064425 1.360180 1.220909 2.360678 3.650499 0.000000 4.823046 5.880115 4.842576 2.291455 2.400323 3.628228 4.667577 1.477487 0.000000 6.114101 7.097033 6.133699 3.544327 2.857667 4.777404 5.937775 2.438235 1.336026 0.000000 2.628399 2.631784 3.292521 2.071983 2.703674 1.095543 2.141860 2.640139 3.979134 4.999639 0.000000 3.287264 2.642250 2.635010 2.072364 2.703816 1.095606 2.141803 2.640454 3.980491 5.001099 1.787201 0.000000 4.576281 5.908178 4.596797 2.443922 3.336676 3.875348 4.599413 2.218646 1.084306 2.107483 4.361366 4.362933 0.000000 6.830440 7.980611 6.851012 4.391800 3.941386 5.711942 6.759857 3.431969 2.100537 1.084996 5.977817 5.979526 2.432900 0.000000 6.626451 7.371898 6.644675 3.988090 2.608123 5.012465 6.333228 2.683948 2.125821 1.084420 5.096533 5.097679 3.086449 1.854253 0.000000 3.3771290 0.5972049 0.5600961 -10.16824 -10.04907 -9.99885 -9.93138 -9.92691 -1.24758 -1.15493 -1.14998 -1.06279 -0.97919 -0.76789 -0.73195 -0.64283 -0.59951 -0.56009 -0.55429 -0.52482 -0.52090 -0.48157 -0.47399 -0.42873 -0.41669 -0.41576 -0.40384 -0.40156 -0.38371 -0.37321 -0.36953 -0.36310 -0.35193 -0.33494 -0.29148 -0.27108 -0.25609 -0.10055 0.01251 0.01297 0.06842 0.07769 0.10100 0.10394 0.11401 0.13209 0.14146 0.15310 0.17741 0.19284 0.21060 0.23379 0.23654 0.25752 0.26351 0.27698 0.28039 0.29987 0.31587 0.32869 0.36090 0.36332 0.39615 0.41296 0.43621 0.45880 0.50682 0.53028 0.57389 0.63774 0.68838 0.68894 0.73928 0.74089 0.75103 0.79631 0.79748 0.82626 0.83598 0.88358 0.90988 0.91974 0.94787 0.94986 1.02428 1.05993 1.08959 1.09631 1.12121 1.15658 1.16112 1.19944 1.33485 1.62886 1.73668 1.78046 1.87585 2.16951 22.26836 22.30635 22.48475 22.50684 22.66797 41.48887 41.52425 52.89676 52.92729 53.04422 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 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 -24.32661 -24.31950 -24.31807 -18.84080 -18.78095 -10.16824 -10.04907 -9.99885 -9.93138 -9.92691 -1.24758 -1.15493 -1.14998 -1.06279 -0.97919 -0.76789 -0.73195 -0.64283 -0.59951 -0.56009 -0.55429 -0.52482 -0.52090 -0.48157 -0.47399 -0.42873 -0.41669 -0.41576 -0.40384 -0.40156 -0.38371 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13097 0.86127 1.02996 0.89857 1.41737 1.30785 1.21375 0.48906 0.41912 0.36546 1.13097 0.86126 1.03015 0.89758 1.22320 1.30354 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-11.9922 0.0940 -0.0974 0.0613 -345.8098 -347.7303 -64.5522 -0.1519 0.1054 5.0409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,2.3,4.3,9.1/rA:15FFFOO1CCC3C3C3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s9;s6;s6;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.273070 0.000000 2.266803 2.273102 0.000000 2.852501 3.652976 2.852281 0.000000 4.835548 5.011729 4.834953 2.335517 0.000000 2.444576 2.392996 2.444558 1.469199 2.701077 0.000000 1.408230 1.419413 1.408252 2.399841 4.193946 1.519629 0.000000 4.176507 4.808912 4.176162 1.415388 1.252831 2.424785 3.707341 0.000000 4.985098 6.014136 4.984315 2.366972 2.461074 3.716470 4.755852 1.479768 0.000000 6.296394 7.241831 6.295353 3.644615 2.958583 4.880166 6.044113 2.469355 1.358578 0.000000 2.712733 2.648618 3.380351 2.128727 2.686265 1.103412 2.158409 2.720930 4.076915 5.111418 0.000000 3.380364 2.648443 2.712855 2.128769 2.685569 1.103431 2.158414 2.720775 4.076466 5.110692 1.794406 0.000000 4.705156 6.025065 4.704429 2.469647 3.373744 3.937125 4.659125 2.198054 1.094082 2.155532 4.434028 4.433748 0.000000 7.040063 8.155979 7.038888 4.509771 4.051853 5.837630 6.893442 3.476055 2.142961 1.094374 6.109762 6.108998 2.518818 0.000000 6.775724 7.466115 6.774702 4.063319 2.684671 5.073432 6.401670 2.694348 2.135599 1.096199 5.165626 5.164807 3.123845 1.878388 0.000000 3.1732525 0.5734390 0.5378041 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2282 LenP2D= 8173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -642.592318895971 -642.529460287203 0.062858608768 -642.722728913282 -0.193268626079 -642.728312515282 -0.005583602000 -642.791116566038 -0.062804050755 -642.795143996951 -0.004027430914 -642.795301499564 -0.000157502613 -642.795316325976 -0.000014826412 -642.795317301254 -0.000000975278 -642.795270521013 0.000046780240 -642.795270500012 0.000000021001 -642.795270591873 -0.000000091861 -642.795270612520 -0.000000020648 -642.795270618115 -0.000000005594 -642.795270618460 -0.000000000346 -642.795270618478 -0.000000000018 -642.795270618487 -0.000000000009 -642.795270618 17 6.409549245272e+02 -2.620682471410e+03 7.852567156903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19629569. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31722454e-01 1.07272582e-01 7.99150654e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 8 8 6 6 6 6 6 1 1 1 1 1 0.005815697 0.031183283 -0.042356328 0.038178818 -0.035123790 0.000279567 0.006211048 0.030092983 0.042599544 0.022593837 0.018604053 0.000147713 0.001032805 -0.048831716 0.000128195 0.004655919 -0.021290960 0.000979488 -0.041030904 -0.011500907 -0.001583539 -0.028674096 0.043444749 -0.000247459 0.008687980 0.001712995 0.000088135 -0.020502687 0.001933838 -0.000018375 0.002186419 -0.005753584 -0.003320841 0.001918660 -0.005876611 0.003322698 0.006069159 0.004772393 -0.000005049 -0.006214679 0.004368565 -0.000030045 -0.000927975 -0.007735291 0.000016296 0.048831716 0.019593338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -642.811130820388 -642.811241788969 -0.000110968581 -642.811235735686 0.000006053283 -642.811242983962 -0.000007248276 -642.811232559483 0.000010424479 -642.811232408359 0.000000151124 -642.811232668719 -0.000000260360 -642.811232657388 0.000000011331 -642.811232682021 -0.000000024633 -642.811232682223 -0.000000000202 -642.811232682238 -0.000000000015 -642.811232682245 -0.000000000007 -642.811232682 12 6.400717357683e+02 -2.593384593212e+03 7.723608057296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19628262. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -24.318166 -24.316915 -24.316908 -18.839075 -18.786124 -10.168573 -10.055039 -10.006537 -9.946082 -9.941232 -1.203920 -1.126656 -1.126299 -1.037872 -0.960245 -0.761373 -0.732825 -0.634533 -0.596219 -0.545435 -0.536316 -0.510006 -0.508056 -0.482001 -0.459610 -0.426565 -0.409490 -0.401638 -0.401539 -0.393908 -0.373326 -0.369694 -0.366732 -0.356499 -0.356368 -0.339753 -0.287738 -0.275530 -0.257055 -0.114558 -0.015944 0.000033 0.030319 0.033551 0.077112 0.087752 0.096839 0.107639 0.127433 0.140532 0.169530 0.180128 0.197382 0.221274 0.233668 0.252832 0.259893 0.271347 0.272023 0.299743 0.312446 0.329698 0.351996 0.354464 0.393753 0.398607 0.419312 0.448934 0.490061 0.512410 0.552731 0.634330 0.684117 0.689529 0.740407 0.740648 0.756722 0.790101 0.790648 0.817516 0.835890 0.879980 0.894678 0.925175 0.940652 0.941426 1.011092 1.059938 1.077454 1.095066 1.120547 1.142429 1.146158 1.179265 1.317512 1.624937 1.716501 1.760683 1.853424 2.140800 22.258493 22.290056 22.473271 22.495463 22.642315 41.477604 41.518646 52.885677 52.913850 53.030652 37.166931 37.166509 37.167268 29.115494 29.117053 15.965419 15.957642 15.956498 15.955152 15.956649 3.289670 3.871311 3.870672 2.484603 2.809977 1.805619 1.811179 2.372724 2.119914 2.090528 2.545890 2.127118 2.078455 1.375575 1.535995 2.130188 1.659526 3.124869 3.087635 1.682925 3.095775 2.255416 3.154217 3.513577 2.193788 2.321431 2.308829 1.350519 2.443329 1.777725 2.942878 1.939786 3.054476 4.240325 1.798081 2.012696 1.867935 1.386493 1.998228 1.709742 1.872405 1.922039 1.090170 1.595225 1.156602 1.405554 1.796708 2.161237 1.417159 1.503173 1.949758 1.738481 1.508641 1.785543 2.285933 1.449069 2.586789 1.800720 2.792302 2.067693 2.635033 2.439004 2.690093 2.782094 3.000065 3.246052 3.000917 2.967848 2.841597 2.964400 3.044056 2.865710 3.336492 3.051746 2.971516 3.409962 3.059673 3.075731 3.029176 3.057358 3.281800 2.965799 3.101316 2.712366 2.820282 5.078936 5.396788 6.303160 6.323990 6.446157 57.397050 57.404283 57.388871 57.387467 57.395532 105.850231 105.841112 135.443101 135.438078 135.433876 6.400717357683D+02 PT310.500S Thu Jun 1 18:04:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O O C C C C C H H H H H -0.133384 -0.134628 -0.131777 -0.236985 -0.218930 -0.349671 0.372247 0.264327 -0.231685 -0.475600 0.263229 0.262178 0.262619 0.233251 0.254809 0.00000 -10.16857 -10.05504 -10.00654 -9.94608 -9.94123 -1.20392 -1.12666 -1.12630 -1.03787 -0.96024 -0.76137 -0.73282 -0.63453 -0.59622 -0.54543 -0.53632 -0.51001 -0.50806 -0.48200 -0.45961 -0.42656 -0.40949 -0.40164 -0.40154 -0.39391 -0.37333 -0.36969 -0.36673 -0.35650 -0.35637 -0.33975 -0.28774 -0.27553 -0.25706 -0.11456 -0.01594 0.00003 0.03032 0.03355 0.07711 0.08775 0.09684 0.10764 0.12743 0.14053 0.16953 0.18013 0.19738 0.22127 0.23367 0.25283 0.25989 0.27135 0.27202 0.29974 0.31245 0.32970 0.35200 0.35446 0.39375 0.39861 0.41931 0.44893 0.49006 0.51241 0.55273 0.63433 0.68412 0.68953 0.74041 0.74065 0.75672 0.79010 0.79065 0.81752 0.83589 0.87998 0.89468 0.92518 0.94065 0.94143 1.01109 1.05994 1.07745 1.09507 1.12055 1.14243 1.14616 1.17927 1.31751 1.62494 1.71650 1.76068 1.85342 2.14080 22.25849 22.29006 22.47327 22.49546 22.64231 41.47760 41.51865 52.88568 52.91385 53.03065 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 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 -24.31817 -24.31692 -24.31691 -18.83908 -18.78612 -10.16857 -10.05504 -10.00654 -9.94608 -9.94123 -1.20392 -1.12666 -1.12630 -1.03787 -0.96024 -0.76137 -0.73282 -0.63453 -0.59622 -0.54543 -0.53632 -0.51001 -0.50806 -0.48200 -0.45961 -0.42656 -0.40949 -0.40164 -0.40154 -0.39391 -0.37333 -0.36969 -0.36673 -0.35650 -0.35637 -0.33975 -0.28774 -0.27553 -0.25706 -0.11456 -0.01594 0.00003 0.03032 0.03355 0.07711 0.08775 0.09684 0.10764 0.12743 0.14053 0.16953 0.18013 0.19738 0.22127 0.23367 0.25283 0.25989 0.27135 0.27202 0.29974 0.31245 0.32970 0.35200 0.35446 0.39375 0.39861 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106 107 108 109 110 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13104 0.86123 1.03248 0.91096 1.41114 1.29916 1.19765 0.49307 0.43110 0.38376 1.13104 0.86123 1.03187 0.91129 1.22194 1.27691 1.40782 0.39115 0.42976 0.50211 1.13104 0.86123 1.03248 0.91097 1.41118 1.29850 1.19827 0.49310 0.43072 0.38412 1.13243 0.85922 0.95386 0.90393 0.97247 1.16365 1.27237 0.17324 0.37545 0.46703 1.13255 0.85914 0.97880 0.85459 1.29406 1.05655 1.02189 0.44828 0.21118 0.37952 1.17432 0.81421 0.75212 0.61091 0.75529 0.85459 1.01653 0.02831 0.08389 0.21936 1.17491 0.81380 0.82635 0.27670 0.85223 0.73540 0.68786 0.08817 0.08027 0.07165 1.17467 0.81402 0.81363 0.21975 0.81944 0.88869 0.73219 0.05498 0.04563 0.16468 1.17442 0.81416 0.76416 0.48047 0.91721 0.92208 0.76994 -0.00109 0.11578 0.24422 1.17452 0.81423 0.76860 0.59725 0.94056 0.96796 0.67212 0.09759 0.20175 0.22547 0.50365 0.22732 0.50364 0.22732 0.50908 0.22989 0.51105 0.25274 0.50669 0.24413 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O O C C C C C H H H H H -0.151601 -0.165126 -0.151611 -0.273652 -0.236555 -0.309518 0.392661 0.272329 -0.201356 -0.460066 0.269032 0.269044 0.261035 0.236207 0.249177 0.00000 -1.11213344e+00 1.14672880e-01 -2.70780980e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8268 0.2915 -0.0007 2.8417 -53.3974 -58.1052 -57.4239 -8.1430 0.0049 0.0030 2.9114 -1.7964 -1.1151 -8.1430 0.0049 0.0030 -55.7753 10.6007 0.0463 5.9920 17.5918 0.0143 8.5645 -5.1343 -0.0089 0.0020 -1703.4759 -277.8412 -131.2968 -17.2459 0.0152 -6.4268 0.0642 0.0848 0.0620 -358.3877 -363.1608 -67.1687 0.0115 0.0425 6.8000 0 -642.8112327 4.516E-9 2.313E-4 2.1645914,-1.3355758,-0.8290156,-6.0541208,0.0036527,0.0022061 C01 [X(C5H5F3O2)] -1.1121334 0.1146729 -0.0002708 @ -0.000095681 -0.000189640 0.000284335 -0.000086059 -0.000038146 0.000000369 -0.000092977 -0.000195787 -0.000291605 -0.000016412 0.000025121 -0.000035721 0.000056313 0.000498429 -0.000054472 -0.000536790 -0.000135539 0.000003905 0.000627715 0.000680850 0.000007211 0.000164860 -0.000727451 0.000139909 -0.000041323 0.000205237 -0.000043894 0.000107313 -0.000096421 -0.000006589 0.000068448 -0.000097274 -0.000067480 0.000063387 -0.000087254 0.000059934 -0.000016708 0.000114951 -0.000001459 -0.000089777 0.000084237 0.000006734 -0.000112309 -0.000041311 -0.000001178 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,2.3,4.3,9.1/rA:15FFFOO1CCC3C3C3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s9;s6;s6;s9;s10;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000067889 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 149.04750959999996 0 1 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,2.3,4.3,9.1/rA:15FFFOO1CCC3C3C3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s9;s6;s6;s9;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12769.inp" -scrdir="/scratch/" chk=000067889-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 000067889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 16 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 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 (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| 0.000727 0.000231 0.004395 0.002044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.945562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.1408213443 110 260 110 39 39 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,2.3,4.3,9.1/rA:15FFFOO1CCC3C3C3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s9;s6;s6;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.273070 0.000000 2.266803 2.273102 0.000000 2.852501 3.652976 2.852281 0.000000 4.835548 5.011729 4.834953 2.335517 0.000000 2.444576 2.392997 2.444558 1.469198 2.701077 0.000000 1.408230 1.419413 1.408252 2.399841 4.193946 1.519628 0.000000 4.176507 4.808913 4.176162 1.415388 1.252830 2.424785 3.707341 0.000000 4.985098 6.014137 4.984315 2.366972 2.461073 3.716470 4.755852 1.479769 0.000000 6.296394 7.241831 6.295352 3.644614 2.958582 4.880166 6.044112 2.469354 1.358578 0.000000 2.712733 2.648618 3.380351 2.128726 2.686265 1.103412 2.158409 2.720929 4.076915 5.111418 0.000000 3.380363 2.648443 2.712855 2.128768 2.685569 1.103431 2.158413 2.720775 4.076466 5.110692 1.794406 0.000000 4.705156 6.025066 4.704429 2.469648 3.373743 3.937124 4.659125 2.198054 1.094082 2.155532 4.434028 4.433748 0.000000 7.040062 8.155980 7.038888 4.509771 4.051853 5.837629 6.893442 3.476055 2.142961 1.094374 6.109762 6.108998 2.518817 0.000000 6.775725 7.466116 6.774702 4.063320 2.684671 5.073432 6.401670 2.694348 2.135600 1.096200 5.165626 5.164808 3.123846 1.878388 0.000000 C5H5F3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04750959999996 AuxInfo=1/0/N:10,9,6,8,7,1,2,3,5,4/E:(6,7,8)/CRV:1.3,2.3,4.3,9.1/rA:15FFFOO1CCC3C3C3HHHHH/rB:;;;;s4;s1s2s3s6;s4s5;s8;s9;s6;s6;s9;s10;s10;/rC:;;;;;;;;;;;;;;; 3.1732525 0.5734390 0.5378042 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= 2485 NPrTT= 13105 LenC2= 2282 LenP2D= 8173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -642.599353594366 -642.475493148217 0.123860446149 -642.722739640335 -0.247246492118 -642.723699374398 -0.000959734063 -642.779243047883 -0.055543673485 -642.810856288993 -0.031613241109 -642.811094251447 -0.000237962454 -642.811223127666 -0.000128876219 -642.811241522519 -0.000018394854 -642.811242989337 -0.000001466817 -642.811230429827 0.000012559509 -642.811230477989 -0.000000048162 -642.811230449078 0.000000028911 -642.811230500533 -0.000000051455 -642.811230503544 -0.000000003010 -642.811230503573 -0.000000000029 -642.811230503583 -0.000000000010 -642.811230503586 -0.000000000003 -642.811230504 18 6.400717390332e+02 -2.593384611804e+03 7.723608209233e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19628442. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19616167. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.77D-15 2.08D-09 XBig12= 1.53D+02 8.63D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.77D-15 2.08D-09 XBig12= 7.12D+01 2.41D+00. 45 vectors produced by pass 2 Test12= 5.77D-15 2.08D-09 XBig12= 3.70D-01 9.65D-02. 45 vectors produced by pass 3 Test12= 5.77D-15 2.08D-09 XBig12= 4.16D-04 4.03D-03. 36 vectors produced by pass 4 Test12= 5.77D-15 2.08D-09 XBig12= 5.13D-08 3.18D-05. 5 vectors produced by pass 5 Test12= 5.77D-15 2.08D-09 XBig12= 3.25D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 5.77D-15 2.08D-09 XBig12= 1.11D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.138 4.795 57.867 0.014 -0.003 37.662 152.553 -0.610 113.842 0.036 -0.019 59.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT283.500S Thu Jun 1 18:05:28 2017 -24.31817 -24.31692 -24.31691 -18.83908 -18.78612 -10.16857 -10.05504 -10.00654 -9.94608 -9.94123 -1.20392 -1.12666 -1.12630 -1.03787 -0.96025 -0.76137 -0.73282 -0.63453 -0.59622 -0.54543 -0.53632 -0.51001 -0.50806 -0.48200 -0.45961 -0.42656 -0.40949 -0.40164 -0.40154 -0.39391 -0.37333 -0.36969 -0.36673 -0.35650 -0.35637 -0.33975 -0.28774 -0.27553 -0.25706 -0.11456 -0.01594 0.00003 0.03032 0.03355 0.07711 0.08775 0.09684 0.10764 0.12743 0.14053 0.16953 0.18013 0.19738 0.22127 0.23367 0.25283 0.25989 0.27135 0.27202 0.29974 0.31245 0.32970 0.35200 0.35446 0.39375 0.39861 0.41931 0.44893 0.49006 0.51241 0.55273 0.63433 0.68412 0.68953 0.74041 0.74065 0.75672 0.79010 0.79065 0.81752 0.83589 0.87998 0.89468 0.92517 0.94065 0.94143 1.01109 1.05994 1.07745 1.09506 1.12055 1.14243 1.14616 1.17926 1.31751 1.62494 1.71650 1.76068 1.85342 2.14080 22.25849 22.29006 22.47327 22.49546 22.64231 41.47760 41.51865 52.88568 52.91385 53.03065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O O C C C C C H H H H H -0.151600 -0.165125 -0.151611 -0.273649 -0.236556 -0.309522 0.392659 0.272330 -0.201354 -0.460074 0.269033 0.269045 0.261036 0.236207 0.249181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F F O O C C C C C -0.151600 -0.165125 -0.151611 -0.273649 -0.236556 0.228556 0.392659 0.272330 0.059681 0.025314 0.00000 -1.11313560e+00 -1.04390684e-01 2.83886744e-04 9.41376854e+01 4.79480161e+00 5.78674246e+01 1.39477089e-02 -2.78729345e-03 3.76615425e+01 -9.8242 -0.0005 0.0003 0.0006 3.6492 4.7726 16.2872 50.6284 96.3477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0125 50.6215 96.3459 111.8638 201.6779 202.7064 257.1584 315.4979 319.6530 439.9964 464.1597 503.2571 527.5480 559.0774 654.0011 773.9528 776.6942 852.1361 889.6508 984.3888 1001.6418 1004.9407 1027.3062 1067.1343 1092.4867 1119.4304 1229.2650 1237.6392 1290.9313 1376.1022 1414.9471 1447.5403 1636.6922 1641.0812 3036.9686 3103.8536 3109.0499 3167.9542 3225.8855 6.7839 8.0308 6.5203 3.0359 7.2934 3.2306 7.5156 6.0208 3.4330 8.9139 7.1347 1.7770 6.5028 9.5517 4.6618 5.3364 3.3754 5.1617 2.5638 6.4778 1.3016 1.1425 9.3928 1.6774 2.1943 4.4215 3.9220 1.3037 1.4411 1.6432 1.2256 1.0706 11.9759 4.4178 1.0574 1.1068 1.0605 1.0960 1.1158 0.0008 0.0121 0.0357 0.0224 0.1748 0.0782 0.2928 0.3531 0.2067 1.0168 0.9057 0.2652 1.0663 1.7590 1.1748 1.8833 1.1997 2.2083 1.1956 3.6983 0.7694 0.6798 5.8404 1.1254 1.5430 3.2645 3.4918 1.1766 1.4150 1.8333 1.4458 1.3217 18.9014 7.0099 5.7460 6.2822 6.0395 6.4804 6.8415 2.9965 1.0874 3.3566 3.6749 1.1730 6.1080 2.6791 10.2315 2.4289 4.1934 1.7199 0.0023 5.1339 24.9068 6.6822 13.6590 23.4430 56.2583 93.9858 13.8460 0.4847 82.2881 251.1168 64.1564 102.1668 406.0194 124.9191 66.8940 18.3102 14.5459 88.0400 9.0066 143.9153 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