Gaussian 09 GINC-KIMIK2019 CBGUSER 000136280 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.9914897999999 0 1 AuxInfo=1/0/N:11,12,13,2,3,4,5,6,7,8,9,10,1/E:(1,2,3)(4,5,6,7,8,9,10,11,12)/rA:13PFFFFFFFFFCCC/rB:;;;;;;;;;s1s2s3s4;s1s5s6s7;s1s8s9s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16568.inp" -scrdir="/scratch/" chk=000136280.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 000136280 1 2 3 4 5 6 7 8 9 10 11 12 13 31 19 19 19 19 19 19 19 19 19 12 12 12 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 0 0 0 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 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 11 11 11 12 12 12 13 13 13 1.757 1.7572 1.7573 1.3328 1.3347 1.3346 1.3346 1.3347 1.3328 1.3344 1.3329 1.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 1 1 1 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 1 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 2 3 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 104.7827 104.7837 104.7759 108.0629 106.0194 106.0175 112.2206 112.2373 111.8134 106.0058 106.0171 108.0527 111.8299 112.2281 112.2351 106.0072 108.0547 106.0163 112.2327 111.8285 112.2295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 3 4 2 3 4 5 6 7 5 6 7 8 9 10 8 9 10 59.9959 -60.5005 -179.489 170.0216 49.5252 -69.4633 -179.9972 -60.9965 59.5104 69.9715 -171.0278 -50.5209 59.9974 -60.5023 178.9968 170.0281 49.5283 -70.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 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= 3403 NPrTT= 18038 LenC2= 3107 LenP2D= 10568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.13D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00449 0.01727 0.06910 0.10642 0.10723 0.10929 0.11784 0.12044 0.12346 0.12746 0.13445 0.16157 0.22249 0.23648 0.24853 0.25011 0.25049 0.25622 0.26035 0.27996 0.29614 0.30271 0.36509 0.44798 0.56292 0.57683 0.58328 0.58399 0.58486 0.58843 0.59094 0.59197 RFO step: Lambda=-9.97534336D-07. 1 2 3 0.00188099 0.00000156 0.00000000 0.00000150 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.69980 3.70140 3.70169 2.66124 2.64673 2.65695 2.66107 2.65551 2.64777 2.66108 2.64839 2.65518 1.70297 1.70323 1.70239 1.89589 2.02905 1.89396 1.88269 1.88181 1.87565 1.89555 1.89534 2.03016 1.88050 1.88224 1.87506 1.89588 2.02911 1.89504 1.88150 1.88190 1.87564 1.00633 -1.11992 3.04777 2.72896 0.60270 -1.51279 2.73628 -1.50646 0.61010 1.01292 3.05337 -1.11325 1.01682 -1.10789 3.05894 2.73996 0.61524 -1.50112 0.00014 -0.00003 -0.00004 0.00005 0.00023 -0.00018 0.00020 0.00017 0.00019 0.00018 0.00007 0.00016 -0.00002 0.00011 -0.00007 0.00007 0.00022 0.00013 -0.00016 -0.00013 -0.00016 -0.00007 -0.00013 -0.00007 0.00016 0.00004 0.00009 -0.00009 -0.00005 -0.00003 0.00017 0.00002 -0.00002 0.00005 0.00005 0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00009 0.00005 -0.00010 -0.00001 -0.00005 0.00005 -0.00007 0.00001 0.00003 -0.00009 -0.00001 -0.00036 -0.00042 -0.00039 -0.00008 0.00034 0.00005 0.00004 0.00003 0.00028 0.00006 0.00029 0.00002 -0.00002 0.00002 -0.00017 0.00029 0.00018 0.00004 -0.00021 -0.00006 -0.00027 -0.00017 0.00005 0.00016 0.00017 -0.00013 -0.00009 -0.00011 0.00033 -0.00022 0.00005 0.00015 -0.00020 -0.00008 -0.00017 0.00002 -0.00025 -0.00034 -0.00014 0.00213 0.00227 0.00231 0.00213 0.00228 0.00232 -0.00029 -0.00051 -0.00030 -0.00034 -0.00055 -0.00034 0.00059 0.00016 0.00013 0.00022 0.00015 -0.00031 0.00031 0.00025 0.00015 0.00026 -0.00003 0.00023 -0.00023 0.00061 -0.00023 -0.00008 0.00061 0.00045 -0.00035 -0.00051 -0.00022 0.00002 -0.00037 -0.00047 0.00057 0.00014 0.00020 -0.00001 -0.00041 0.00008 0.00074 -0.00023 -0.00016 -0.00098 -0.00089 -0.00138 -0.00115 -0.00106 -0.00155 -0.00358 -0.00309 -0.00344 -0.00413 -0.00364 -0.00400 -0.00114 -0.00182 -0.00138 -0.00132 -0.00200 -0.00156 0.00023 -0.00025 -0.00026 0.00014 0.00050 -0.00026 0.00035 0.00028 0.00043 0.00031 0.00025 0.00025 -0.00025 0.00064 -0.00039 0.00022 0.00079 0.00049 -0.00056 -0.00057 -0.00049 -0.00015 -0.00032 -0.00031 0.00075 0.00001 0.00012 -0.00012 -0.00008 -0.00015 0.00079 -0.00008 -0.00036 -0.00107 -0.00106 -0.00135 -0.00141 -0.00140 -0.00169 -0.00145 -0.00082 -0.00113 -0.00200 -0.00137 -0.00168 -0.00143 -0.00233 -0.00168 -0.00165 -0.00255 -0.00190 3.70003 3.70115 3.70143 2.66138 2.64722 2.65669 2.66142 2.65579 2.64819 2.66140 2.64864 2.65543 1.70272 1.70387 1.70199 1.89611 2.02985 1.89446 1.88213 1.88125 1.87516 1.89540 1.89502 2.02985 1.88125 1.88225 1.87518 1.89576 2.02903 1.89489 1.88229 1.88181 1.87527 1.00527 -1.12099 3.04641 2.72755 0.60130 -1.51449 2.73483 -1.50728 0.60897 1.01092 3.05200 -1.11493 1.01539 -1.11022 3.05726 2.73830 0.61269 -1.50302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000107 0.005797 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.388094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 11 11 11 12 12 12 13 13 13 1.9579 1.9587 1.9589 1.4083 1.4006 1.406 1.4082 1.4052 1.4011 1.4082 1.4015 1.4051 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 11 11 12 1 1 1 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 1 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 2 3 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 97.573 97.5882 97.5395 108.6265 116.2563 108.516 107.87 107.82 107.4669 108.607 108.595 116.3196 107.7449 107.8444 107.4332 108.6257 116.2595 108.5775 107.8019 107.8248 107.4661 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 2 3 4 2 3 4 5 6 7 5 6 7 8 9 10 8 9 57.6587 -64.1669 174.6242 156.3577 34.5322 -86.6768 156.7774 -86.3138 34.9564 58.0362 174.945 -63.7848 58.2598 -63.4776 175.2643 156.9879 35.2505 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 237.9914897999999 AuxInfo=1/0/N:11,12,13,2,3,4,5,6,7,8,9,10,1/E:(1,2,3)(4,5,6,7,8,9,10,11,12)/rA:13PFFFFFFFFFCCC/rB:;;;;;;;;;s1s2s3s4;s1s5s6s7;s1s8s9s10;/rC:;;;;;;;;;;;;; 0.000000 2.513047 0.000000 2.482442 2.214304 0.000000 2.482379 2.214484 2.210518 0.000000 2.482430 4.245718 4.209517 4.932954 0.000000 2.482633 2.637138 3.432680 4.216616 2.210745 0.000000 2.513106 3.444645 2.625405 4.238944 2.214365 2.214482 0.000000 2.482334 4.261978 3.235223 2.706945 4.339725 4.911709 4.111677 0.000000 2.513211 4.191352 2.521036 3.589698 3.427292 4.112927 2.444818 2.214318 0.000000 2.482564 4.953541 4.131388 4.276978 2.843909 4.344654 3.459082 2.210477 2.214374 0.000000 1.756962 1.332801 1.334674 1.334628 3.938737 3.007111 3.027203 2.995874 3.037958 3.938717 0.000000 1.757226 3.032516 3.001595 3.938881 1.334643 1.334674 1.332787 3.930371 2.924770 3.120082 2.783930 0.000000 1.757254 3.948458 2.885604 3.102709 3.108405 3.932270 2.934455 1.334449 1.332853 1.334566 2.783971 2.784035 0.000000 0.8527421 0.8515949 0.5547088 -24.35586 -24.35560 -24.35201 -24.35158 -24.35131 -10.18902 -10.18875 -10.18841 -6.39026 -4.60690 -4.60683 -4.59668 -1.29139 -1.28305 -1.28286 -1.20145 -1.19885 -1.19765 -1.19405 -1.19362 -1.19247 -0.80300 -0.69393 -0.69355 -0.64828 -0.60458 -0.60364 -0.59422 -0.58388 -0.58371 -0.58063 -0.57650 -0.57577 -0.46592 -0.45609 -0.45477 -0.44913 -0.44805 -0.44708 -0.44031 -0.43179 -0.43023 -0.42850 -0.41458 -0.41099 -0.40811 -0.39919 -0.39852 -0.39216 -0.35129 -0.34966 -0.26478 -0.03254 -0.03036 0.01662 0.03947 0.04540 0.04702 0.05218 0.05316 0.10093 0.13683 0.14007 0.14239 0.20512 0.21441 0.21544 0.26867 0.27153 0.27539 0.30083 0.30234 0.33481 0.37817 0.45513 0.49208 0.49407 0.56435 0.60716 0.61023 0.61819 0.70073 0.71176 0.72581 0.74786 0.75737 0.76323 0.78400 0.79924 0.80757 0.82260 0.84452 0.84792 0.86535 0.90875 0.95910 0.99396 0.99757 1.02088 1.02759 1.06280 1.09319 1.10486 1.12147 1.14135 1.18839 1.18994 1.76040 1.76604 1.83925 1.86852 1.88056 1.90747 2.05702 2.07396 2.10131 4.66649 4.80021 4.81187 6.43295 22.20521 22.28245 22.28275 52.85851 52.86050 52.89967 52.90933 52.91581 52.93650 52.99421 53.00036 53.01669 166.85290 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 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 -76.39466 -24.35798 -24.35693 -24.35626 -24.35618 -24.35586 -24.35560 -24.35201 -24.35158 -24.35131 -10.18902 -10.18875 -10.18841 -6.39026 -4.60690 -4.60683 -4.59668 -1.29139 -1.28305 -1.28286 -1.20145 -1.19885 -1.19765 -1.19405 -1.19362 -1.19247 -0.80300 -0.69393 -0.69355 -0.64828 -0.60458 -0.60364 -0.59422 -0.58388 -0.58371 -0.58063 -0.57650 -0.57577 -0.46592 -0.45609 -0.45477 -0.44913 -0.44805 -0.44708 -0.44031 -0.43179 -0.43023 -0.42850 -0.41458 -0.41099 -0.40811 -0.39919 -0.39852 -0.39216 -0.35129 -0.34966 -0.26478 -0.03254 -0.03036 0.01662 0.03947 0.04540 0.04702 0.05218 0.05316 0.10093 0.13683 0.14007 0.14239 0.20512 0.21441 0.21544 0.26867 0.27153 0.27539 0.30083 0.30234 0.33481 0.37817 0.45513 0.49208 0.49407 0.56435 0.60716 0.61023 0.61819 0.70073 0.71176 0.72581 0.74786 0.75737 0.76323 0.78400 0.79924 0.80757 0.82260 0.84452 0.84792 0.86535 0.90875 0.95910 0.99396 0.99757 1.02088 1.02759 1.06280 1.09319 1.10486 1.12147 1.14135 1.18839 1.18994 1.76040 1.76604 1.83925 1.86852 1.88056 1.90747 2.05702 2.07396 2.10131 4.66649 4.80021 4.81187 6.43295 22.20521 22.28245 22.28275 52.85851 52.86050 52.89967 52.90933 52.91581 52.93650 52.99421 53.00036 53.01669 166.85290 0.39762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11303 0.00001 0.00001 0.00237 0.00281 -0.00004 0.00006 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 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 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 1 P 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 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 0.74236 1.22707 0.95586 1.02257 1.04389 0.55700 1.82880 1.82878 1.84449 0.16504 0.16505 0.15952 0.56005 0.55994 0.76999 0.09588 0.09709 0.77014 1.13098 0.86123 1.03222 0.89377 1.27160 1.27132 1.39453 0.39477 0.37222 0.47262 1.13098 0.86123 1.03069 0.89172 1.40613 1.41199 1.12370 0.48670 0.48037 0.27738 1.13098 0.86122 1.03214 0.89376 1.16548 1.40578 1.36599 0.31293 0.47378 0.45539 1.13098 0.86122 1.03219 0.89281 1.38859 1.18423 1.36459 0.46047 0.32857 0.45437 1.13098 0.86123 1.03197 0.89384 1.31742 1.23158 1.38884 0.40584 0.36757 0.47007 1.13098 0.86123 1.03119 0.89196 1.41822 1.40501 1.11769 0.48010 0.48496 0.27396 1.13098 0.86123 1.03200 0.89314 1.15584 1.39036 1.39185 0.29782 0.47455 0.47139 1.13098 0.86123 1.03120 0.89283 1.40694 1.41632 1.11752 0.47974 0.48317 0.27424 1.13099 0.86122 1.03229 0.89294 1.38749 1.18792 1.36176 0.47460 0.31581 0.45211 1.17443 0.81398 0.81312 0.34713 0.76931 0.92542 0.77581 0.08300 0.10787 0.09846 1.17443 0.81398 0.81314 0.34702 0.94288 0.75350 0.77443 0.11077 0.08210 0.09841 1.17443 0.81398 0.81330 0.34590 0.83475 0.86085 0.77525 0.09514 0.09836 0.09869 -0.0097 -0.0317 0.1586 0.1620 -78.0534 -77.9573 -79.7698 0.0493 -0.0201 0.0758 0.5401 0.6362 -1.1763 0.0493 -0.0201 0.0758 -3.1600 -2.0694 19.0815 3.3359 2.4868 9.2414 -0.0223 -0.6476 9.3841 -0.2325 -850.9750 -849.2671 -304.4283 0.5167 -0.7884 -0.7385 0.5830 -0.0928 0.1267 -283.9770 -189.9878 -190.2727 0.2983 0.8353 0.8819 0 0 0 0 0 0 0 0 0 0 0 0 0 237.9914897999999 AuxInfo=1/0/N:11,12,13,2,3,4,5,6,7,8,9,10,1/E:(1,2,3)(4,5,6,7,8,9,10,11,12)/rA:13PFFFFFFFFFCCC/rB:;;;;;;;;;s1s2s3s4;s1s5s6s7;s1s8s9s10;/rC:;;;;;;;;;;;;; 0.000000 2.752757 0.000000 2.867228 2.270542 0.000000 2.749249 2.274187 2.262877 0.000000 2.753108 4.533080 4.480809 5.343160 0.000000 2.750734 3.137373 4.167292 4.719484 2.272412 0.000000 2.869371 3.211289 2.893477 4.455251 2.270545 2.262215 0.000000 2.753556 4.540851 3.215398 3.149516 4.536831 5.344297 4.481372 0.000000 2.868872 4.471781 2.879909 4.163911 3.221667 4.454123 2.887693 2.270201 0.000000 2.750453 5.341321 4.448473 4.726928 3.134612 4.718000 4.157712 2.273431 2.262820 0.000000 1.957850 1.408269 1.400587 1.405996 4.173241 3.508472 3.066353 3.152129 3.349434 4.218329 0.000000 1.958696 3.144025 3.355997 4.217886 1.408180 1.405233 1.401137 4.174504 3.067003 3.504041 2.946261 0.000000 1.958851 4.172263 3.061550 3.512721 3.148107 4.218232 3.352894 1.408184 1.401468 1.405060 2.946719 2.946258 0.000000 0.7267916 0.7266332 0.4692030 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= 134 134 134 134 134 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 3403 NPrTT= 18038 LenC2= 3008 LenP2D= 10158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.72D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1352.81757000912 -1352.82502611469 -0.007456105574 -1352.99743544480 -0.172409330110 -1352.99805971722 -0.000624272418 -1352.99867933065 -0.000619613435 -1352.99869243478 -0.000013104128 -1352.99870071568 -0.000008280897 -1352.99880113987 -0.000100424192 -1352.99880150626 -0.000000366387 -1352.99880146441 0.000000041848 -1352.99880153163 -0.000000067223 -1352.99880153189 -0.000000000254 -1352.99880153194 -0.000000000058 -1352.99880153195 -0.000000000004 -1352.99880153 14 1.350715397010e+03 -5.626925866434e+03 1.718053541066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 939524096 MDV= 893448297 LenX= 893448297 LenY= 893428812 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82375011e-03 -1.24680552e-02 6.24006670e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 15 9 9 9 9 9 9 9 9 9 6 6 6 -0.003044358 -0.002826347 -0.148336854 -0.029048454 -0.059045886 -0.005075453 0.014732396 -0.026962168 0.082268362 0.058473080 -0.033810019 -0.012728933 -0.039954328 0.055589055 -0.011860165 -0.057499622 -0.039136987 -0.006085850 -0.030815032 0.008687686 0.077053488 0.070095000 0.002236882 -0.005156322 0.018142260 0.028789640 0.075490495 -0.001453820 0.067724630 -0.012701732 -0.011604948 0.033650876 -0.011804600 0.035540518 -0.007440072 -0.011286744 -0.023562695 -0.027457290 -0.009775694 0.148336854 0.044227414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1353.11275763066 -1353.11343358512 -0.000675954456 -1353.11342805296 0.000005532158 -1353.11344150049 -0.000013447527 -1353.11331447396 0.000127026524 -1353.11331454936 -0.000000075403 -1353.11331507918 -0.000000529819 -1353.11331514930 -0.000000070117 -1353.11331517778 -0.000000028481 -1353.11331517793 -0.000000000152 -1353.11331517801 -0.000000000072 -1353.11331517799 0.000000000012 -1353.11331518 12 1.348162603712e+03 -5.446836038000e+03 1.629958500374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418540. IVT= 77364 IEndB= 77364 NGot= 939524096 MDV= 893448297 LenX= 893448297 LenY= 893428812 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -76.464480 -24.353037 -24.352944 -24.352855 -24.352110 -24.351864 -24.351772 -24.351670 -24.351441 -24.351436 -10.199387 -10.199379 -10.199315 -6.442322 -4.659472 -4.659469 -4.652452 -1.241744 -1.238057 -1.238045 -1.163929 -1.163018 -1.162947 -1.161155 -1.160941 -1.160863 -0.765598 -0.681014 -0.680914 -0.630539 -0.571248 -0.571155 -0.565441 -0.561169 -0.561083 -0.557814 -0.542750 -0.542686 -0.455428 -0.438594 -0.437102 -0.437000 -0.432482 -0.432441 -0.429433 -0.416223 -0.412227 -0.412174 -0.401345 -0.401145 -0.399316 -0.388454 -0.388380 -0.387950 -0.363587 -0.363555 -0.320742 -0.112320 -0.112083 -0.061933 -0.019186 -0.019000 0.002720 0.012389 0.012800 0.023676 0.036276 0.052135 0.052391 0.210687 0.216509 0.216555 0.252582 0.254650 0.254700 0.300541 0.306164 0.306320 0.384971 0.418556 0.418603 0.441719 0.614358 0.619672 0.620093 0.643376 0.706745 0.707003 0.736286 0.754086 0.754542 0.771556 0.780983 0.781223 0.798501 0.799358 0.812305 0.857452 0.888528 0.889954 0.948895 0.961047 0.962127 0.996733 1.007833 1.008125 1.059979 1.060360 1.064261 1.103584 1.137717 1.138168 1.694205 1.694662 1.750441 1.825205 1.825575 1.867513 1.965688 1.966138 2.095439 4.607686 4.686568 4.686785 6.284466 22.161793 22.234044 22.234236 52.829222 52.829412 52.859212 52.887423 52.887509 52.913760 52.946696 52.946886 53.004710 166.673763 106.130018 37.166899 37.166899 37.166901 37.166723 37.166737 37.166743 37.166817 37.166770 37.166883 15.965000 15.966012 15.965737 15.596574 14.661787 14.661798 14.673054 3.271268 3.323511 3.323390 3.847573 3.859725 3.859764 3.884187 3.883341 3.884239 2.134278 2.998457 2.998779 2.808293 2.504596 2.505721 2.755622 2.796184 2.795201 2.854154 2.408101 2.407861 2.908370 3.083914 3.100649 3.100789 3.162390 3.162493 3.200281 3.234735 3.304813 3.304459 3.438326 3.439457 3.495902 3.534546 3.534526 3.537056 3.048483 3.048092 2.216426 2.446967 2.446575 3.614223 3.096365 3.096531 3.585170 4.186299 4.186385 3.552552 3.341775 3.429227 3.429574 1.836583 1.742945 1.742215 1.810977 1.964177 1.965294 2.411481 1.883894 1.883145 1.848250 2.344767 2.344963 2.377502 3.133856 2.942265 2.942330 2.881564 3.280150 3.278594 3.440228 3.348145 3.349424 3.274344 3.269697 3.272829 3.269556 3.274119 3.003619 3.357748 3.427347 3.430715 3.396823 3.495200 3.494733 3.442165 3.412999 3.413302 3.480001 3.481167 3.510217 3.557972 3.598740 3.600055 6.268459 6.269258 6.323495 6.380188 6.380555 6.464670 6.425306 6.426078 6.548199 11.484961 11.464115 11.464064 25.489354 57.389111 57.384132 57.384118 135.445336 135.445296 135.441557 135.436829 135.436795 135.433062 135.439971 135.439954 135.430322 431.483234 1.348162603712D+03 PT1491.800S 2017-07-10T20:30:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P F F F F F F F F F C C C 0.606500 -0.095248 -0.100904 -0.097454 -0.098009 -0.099336 -0.095289 -0.099162 -0.094162 -0.097120 0.091476 0.089353 0.089355 0.00000 -24.35186 -24.35177 -24.35167 -24.35144 -24.35144 -10.19939 -10.19938 -10.19931 -6.44232 -4.65947 -4.65947 -4.65245 -1.24174 -1.23806 -1.23804 -1.16393 -1.16302 -1.16295 -1.16115 -1.16094 -1.16086 -0.76560 -0.68101 -0.68091 -0.63054 -0.57125 -0.57115 -0.56544 -0.56117 -0.56108 -0.55781 -0.54275 -0.54269 -0.45543 -0.43859 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6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 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 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 1 P 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 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 0.74266 1.22663 0.96218 1.01942 1.07155 0.79404 1.82414 1.82416 1.83576 0.16703 0.16702 0.16329 0.49444 0.49464 0.64275 0.16287 0.16277 0.61893 1.13106 0.86120 1.03430 0.90988 1.25300 1.23815 1.40951 0.41133 0.39262 0.49669 1.13107 0.86119 1.03528 0.90826 1.39530 1.40714 1.09806 0.48562 0.48869 0.30943 1.13106 0.86120 1.03456 0.90930 1.18098 1.36439 1.35582 0.36302 0.46745 0.46653 1.13106 0.86120 1.03429 0.90982 1.38352 1.10995 1.40729 0.47966 0.32535 0.49570 1.13106 0.86120 1.03454 0.90919 1.23677 1.30665 1.35808 0.38843 0.44040 0.46759 1.13107 0.86119 1.03527 0.90830 1.41304 1.39465 1.09264 0.49019 0.48721 0.30688 1.13106 0.86120 1.03430 0.90981 1.10018 1.39197 1.40858 0.31475 0.48962 0.49631 1.13107 0.86119 1.03527 0.90839 1.39833 1.40523 1.09664 0.48743 0.48758 0.30955 1.13106 0.86120 1.03457 0.90916 1.40318 1.14818 1.35011 0.49544 0.33761 0.46318 1.17493 0.81391 0.81178 0.44291 0.71200 0.83469 0.73227 0.07802 0.11687 0.09908 1.17493 0.81391 0.81177 0.44317 0.85213 0.69799 0.72855 0.12183 0.07436 0.09784 1.17493 0.81391 0.81172 0.44317 0.76010 0.79177 0.72671 0.09404 0.10288 0.09709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P F F F F F F F F F C C C 0.625732 -0.137752 -0.120028 -0.134310 -0.137855 -0.133911 -0.120447 -0.137786 -0.120680 -0.133694 0.183542 0.183509 0.183679 0.00000 1.41706056e-03 -1.23498783e-02 -5.46066742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0036 -0.0314 -1.3880 1.3883 -81.8472 -81.8264 -78.2644 0.0086 0.0007 0.0658 -1.2012 -1.1804 2.3816 0.0086 0.0007 0.0658 -0.0469 -0.7455 23.5115 0.0725 1.6967 10.7316 -0.0207 0.0540 10.7867 -0.0384 -1015.5069 -1014.7964 -343.6710 -0.0791 -3.4672 0.3716 8.6529 0.1031 6.6342 -338.4908 -221.3804 -221.3617 1.0860 3.6470 -0.1011 0 -1353.1133152 7.558E-9 1.193E-4 -0.8930857,-0.8775901,1.7706758,0.0064142,0.0005546,0.0489519 C01 [X(C3F9P1)] 0.0014171 -0.0123499 -0.5460667 @ -0.000004951 0.000081933 -0.000050306 0.000014943 -0.000092876 0.000033793 0.000062091 -0.000108384 0.000246616 -0.000154204 -0.000024299 0.000148377 0.000039914 0.000222678 0.000003687 -0.000040836 -0.000171291 -0.000098162 0.000053979 -0.000034403 0.000187173 0.000164487 -0.000065864 -0.000119010 -0.000133943 0.000065293 0.000032968 -0.000035780 0.000138606 -0.000071703 0.000097928 0.000100811 -0.000352565 0.000000388 0.000011960 -0.000087648 -0.000064017 -0.000124165 0.000126779 237.9914897999999 AuxInfo=1/0/N:11,12,13,2,3,4,5,6,7,8,9,10,1/E:(1,2,3)(4,5,6,7,8,9,10,11,12)/rA:13PFFFFFFFFFCCC/rB:;;;;;;;;;s1s2s3s4;s1s5s6s7;s1s8s9s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000136280 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3F9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.9914897999999 0 1 AuxInfo=1/0/N:11,12,13,2,3,4,5,6,7,8,9,10,1/E:(1,2,3)(4,5,6,7,8,9,10,11,12)/rA:13PFFFFFFFFFCCC/rB:;;;;;;;;;s1s2s3s4;s1s5s6s7;s1s8s9s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22301.inp" -scrdir="/scratch/" chk=000136280-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 000136280 1 2 3 4 5 6 7 8 9 10 11 12 13 31 19 19 19 19 19 19 19 19 19 12 12 12 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 0 0 0 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| 0.000401 0.000134 0.013260 0.005934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.012153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.6016102375 138 324 138 57 57 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 237.9914897999999 AuxInfo=1/0/N:11,12,13,2,3,4,5,6,7,8,9,10,1/E:(1,2,3)(4,5,6,7,8,9,10,11,12)/rA:13PFFFFFFFFFCCC/rB:;;;;;;;;;s1s2s3s4;s1s5s6s7;s1s8s9s10;/rC:;;;;;;;;;;;;; 0.000000 2.752756 0.000000 2.867227 2.270542 0.000000 2.749249 2.274188 2.262877 0.000000 2.753107 4.533080 4.480809 5.343160 0.000000 2.750734 3.137373 4.167292 4.719484 2.272412 0.000000 2.869371 3.211289 2.893477 4.455251 2.270546 2.262215 0.000000 2.753556 4.540851 3.215398 3.149515 4.536830 5.344297 4.481372 0.000000 2.868872 4.471782 2.879910 4.163912 3.221667 4.454123 2.887692 2.270201 0.000000 2.750454 5.341322 4.448474 4.726929 3.134611 4.718000 4.157712 2.273432 2.262820 0.000000 1.957851 1.408269 1.400587 1.405996 4.173241 3.508472 3.066353 3.152129 3.349434 4.218330 0.000000 1.958696 3.144025 3.355997 4.217886 1.408180 1.405233 1.401138 4.174503 3.067003 3.504041 2.946261 0.000000 1.958852 4.172263 3.061551 3.512720 3.148106 4.218232 3.352894 1.408184 1.401468 1.405060 2.946719 2.946258 0.000000 C3F9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 237.9914897999999 AuxInfo=1/0/N:11,12,13,2,3,4,5,6,7,8,9,10,1/E:(1,2,3)(4,5,6,7,8,9,10,11,12)/rA:13PFFFFFFFFFCCC/rB:;;;;;;;;;s1s2s3s4;s1s5s6s7;s1s8s9s10;/rC:;;;;;;;;;;;;; 0.7267915 0.7266333 0.4692030 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= 3403 NPrTT= 18038 LenC2= 3008 LenP2D= 10158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.72D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1352.85145640114 -1352.75090114476 0.100555256373 -1353.10329650546 -0.352395360692 -1353.11095206597 -0.007655560510 -1353.11326149606 -0.002309430094 -1353.11333736983 -0.000075873771 -1353.11336716207 -0.000029792244 -1353.11332966425 0.000037497828 -1353.11332977050 -0.000000106255 -1353.11333010433 -0.000000333833 -1353.11333017040 -0.000000066068 -1353.11333017243 -0.000000002031 -1353.11333017251 -0.000000000073 -1353.11333017251 -0.000000000001 -1353.11333017252 -0.000000000016 -1353.11333017 15 1.348162385976e+03 -5.446835629109e+03 1.629958302723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418760. IVT= 77584 IEndB= 77584 NGot= 939524096 MDV= 893448077 LenX= 893448077 LenY= 893428592 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= 9591 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47345489. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.10D-14 2.38D-09 XBig12= 8.95D+01 3.49D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.10D-14 2.38D-09 XBig12= 2.60D+01 1.47D+00. 39 vectors produced by pass 2 Test12= 1.10D-14 2.38D-09 XBig12= 1.81D-01 1.34D-01. 39 vectors produced by pass 3 Test12= 1.10D-14 2.38D-09 XBig12= 7.53D-04 6.08D-03. 39 vectors produced by pass 4 Test12= 1.10D-14 2.38D-09 XBig12= 5.35D-07 1.42D-04. 15 vectors produced by pass 5 Test12= 1.10D-14 2.38D-09 XBig12= 1.57D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 2.38D-09 XBig12= 1.91D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.766 0.013 66.739 -0.015 0.014 53.720 120.719 0.043 120.663 -0.050 0.039 106.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.900S 2017-07-10T20:32:05.000+02:00 -76.46450 -24.35304 -24.35295 -24.35285 -24.35213 -24.35185 -24.35176 -24.35167 -24.35145 -24.35144 -10.19940 -10.19938 -10.19931 -6.44234 -4.65949 -4.65948 -4.65247 -1.24174 -1.23806 -1.23804 -1.16393 -1.16302 -1.16295 -1.16115 -1.16094 -1.16086 -0.76560 -0.68102 -0.68091 -0.63054 -0.57125 -0.57116 -0.56544 -0.56117 -0.56108 -0.55781 -0.54275 -0.54269 -0.45543 -0.43860 -0.43710 -0.43700 -0.43248 -0.43244 -0.42943 -0.41623 -0.41223 -0.41217 -0.40135 -0.40114 -0.39932 -0.38846 -0.38838 -0.38795 -0.36359 -0.36356 -0.32075 -0.11232 -0.11209 -0.06193 -0.01919 -0.01901 0.00271 0.01238 0.01280 0.02368 0.03627 0.05213 0.05239 0.21068 0.21651 0.21655 0.25253 0.25465 0.25471 0.30054 0.30618 0.30631 0.38497 0.41854 0.41859 0.44166 0.61433 0.61967 0.62006 0.64336 0.70674 0.70700 0.73628 0.75409 0.75453 0.77156 0.78097 0.78123 0.79850 0.79935 0.81230 0.85745 0.88851 0.88996 0.94889 0.96106 0.96213 0.99673 1.00783 1.00813 1.05998 1.06037 1.06427 1.10358 1.13773 1.13814 1.69420 1.69466 1.75044 1.82520 1.82557 1.86750 1.96568 1.96611 2.09544 4.60767 4.68654 4.68679 6.28444 22.16179 22.23403 22.23424 52.82922 52.82941 52.85921 52.88742 52.88751 52.91376 52.94669 52.94689 53.00471 166.67375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P F F F F F F F F F C C C 0.625878 -0.137737 -0.119995 -0.134296 -0.137838 -0.133926 -0.120438 -0.137781 -0.120656 -0.133687 0.183344 0.183516 0.183617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P F F F F F F F F F C C C 0.625878 -0.137737 -0.119995 -0.134296 -0.137838 -0.133926 -0.120438 -0.137781 -0.120656 -0.133687 0.183344 0.183516 0.183617 0.00000 1.85465021e-03 -5.16190579e-04 -5.46295388e-01 6.67663079e+01 1.34961821e-02 6.67386208e+01 -1.48298597e-02 1.41556378e-02 5.37196415e+01 -5.5314 -0.0006 0.0012 0.0013 6.1001 11.2353 32.9350 46.9901 49.0797 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 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 32.9012 46.9735 48.9477 91.9437 94.2674 134.3028 205.7011 218.9386 222.0636 236.6706 250.8777 250.9371 389.1277 407.8642 408.2183 451.2797 454.1074 454.3386 485.7425 486.2748 502.6457 643.5123 647.9213 648.0492 974.6288 982.2046 982.7832 1005.0309 1005.7865 1044.8870 1045.6251 1046.9082 1067.8643 18.9382 18.9314 18.9385 18.7321 18.7203 19.6056 17.9580 18.1195 18.1223 18.1912 18.1931 18.1938 22.4617 23.3579 23.3391 18.0032 18.1320 18.1367 19.1162 19.1166 19.9835 17.8277 17.9352 17.9327 13.4917 13.4322 13.4308 13.4055 13.4040 13.1815 13.1858 13.2247 13.2573 0.0121 0.0246 0.0267 0.0933 0.0980 0.2084 0.4477 0.5117 0.5265 0.6003 0.6747 0.6750 2.0039 2.2894 2.2915 2.1602 2.2030 2.2058 2.6574 2.6633 2.9747 4.3497 4.4361 4.4372 7.5508 7.6348 7.6431 7.9780 7.9891 8.4792 8.4939 8.5399 8.9071 0.0609 0.0853 0.1030 0.9142 0.9565 2.7147 0.0115 1.9312 1.8333 0.5431 0.0231 0.0204 16.2589 14.1685 14.3256 0.1802 1.3604 1.3311 3.8664 3.8156 4.6162 1.3834 14.2664 14.3087 0.8328 261.4149 254.7659 190.9054 169.1836 230.2299 209.6440 72.6244 460.8531 15 9 9 9 9 9 9 9 9 9 6 6 6 0.00 -0.01 -0.03 -0.04 0.06 0.25 0.23 0.21 -0.06 -0.05 -0.11 -0.14 0.15 0.06 0.37 -0.13 0.19 -0.21 0.07 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