Gaussian 09 GINC-KIMIK2119 CBGUSER 000118794 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:6,4,7,3,5,2,1/CRV:1.3,4.3,5.3,6.1/rA:15OO1C3CC3C3CHHHHHHHH/rB:;;s3;s1s2s3;s3;s1;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6641.inp" -scrdir="/scratch/" chk=000118794.chk nprocshared=8 mem=21GB #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 000118794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 6 6 7 7 7 5 7 5 4 5 6 8 9 10 11 12 13 14 15 1.3609 1.4316 1.2229 1.4981 1.4895 1.341 1.0949 1.0949 1.0955 1.0856 1.0849 1.0933 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 3 8 8 9 1 1 2 3 3 11 1 1 1 13 13 14 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 5 6 6 8 9 10 9 10 10 2 3 3 11 12 12 13 14 15 14 15 15 115.6996 120.3131 122.368 117.3189 110.572 110.5762 111.9093 108.7536 107.447 107.4466 125.8812 109.5693 124.5495 120.8272 122.6793 116.4935 108.1089 110.2384 110.2391 108.7288 108.7349 110.7233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 2 3 13 14 15 8 9 10 8 9 10 1 2 1 2 11 12 11 12 0.005 -179.9506 179.9978 61.2719 -61.2684 -60.2438 60.2663 -179.9876 119.76 -119.7299 0.0162 -0.0448 179.9988 179.9516 -0.0048 -0.0032 179.9967 -179.9995 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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= 1711 NPrTT= 8686 LenC2= 1680 LenP2D= 6328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.85D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00791 0.00904 0.01274 0.01423 0.02209 0.02851 0.02869 0.05833 0.07179 0.07216 0.10020 0.10725 0.13160 0.15237 0.16000 0.16000 0.16007 0.16028 0.16048 0.16572 0.22181 0.23428 0.25009 0.25130 0.27420 0.31111 0.32938 0.34201 0.34255 0.34294 0.34333 0.34389 0.34795 0.35314 0.35643 0.40783 0.50161 0.59370 0.80648 RFO step: Lambda=-4.13361663D-07. 1 2 0.00044062 0.00000015 0.00000384 0.00000384 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 2.64973 2.79737 2.37434 2.86170 2.83624 2.57346 2.08754 2.08755 2.08450 2.06968 2.07004 2.07668 2.08470 2.08470 2.01279 2.07544 2.16467 2.04308 1.93716 1.93716 1.93303 1.85651 1.89891 1.89891 2.13373 1.93870 2.21076 2.11843 2.10296 2.06179 1.83053 1.92507 1.92506 1.94122 1.94122 1.90031 -0.00019 -3.14138 -3.14157 1.04992 -1.04986 -1.03025 1.03045 -3.14150 2.11133 -2.11115 0.00009 -0.00024 -3.14141 3.14135 0.00019 -0.00002 3.14159 3.14157 -0.00001 0.00007 0.00023 -0.00034 0.00006 0.00013 0.00009 0.00003 0.00003 0.00006 0.00005 0.00004 0.00006 0.00001 0.00001 -0.00005 0.00004 -0.00009 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00006 0.00003 -0.00002 0.00005 -0.00004 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00008 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00050 -0.00040 -0.00002 -0.00012 0.00003 -0.00009 -0.00009 -0.00012 -0.00011 -0.00009 -0.00011 -0.00014 -0.00014 -0.00008 0.00011 -0.00027 0.00015 0.00004 0.00004 0.00016 0.00022 -0.00023 -0.00023 0.00031 -0.00014 -0.00013 -0.00010 0.00018 -0.00007 -0.00018 -0.00009 -0.00009 -0.00005 -0.00005 0.00044 0.00021 -0.00019 0.00000 0.00021 -0.00021 -0.00017 0.00015 -0.00001 -0.00017 0.00015 -0.00001 0.00022 -0.00020 0.00022 -0.00020 0.00001 0.00000 0.00001 0.00000 0.00014 0.00041 -0.00012 0.00018 0.00047 0.00010 0.00016 0.00016 0.00029 0.00024 0.00017 0.00025 0.00011 0.00011 -0.00041 0.00013 -0.00021 0.00008 0.00013 0.00013 -0.00024 -0.00010 0.00004 0.00004 -0.00015 -0.00015 0.00030 -0.00005 0.00017 -0.00013 -0.00027 -0.00023 -0.00023 0.00015 0.00015 0.00039 -0.00001 -0.00005 0.00000 0.00009 -0.00010 -0.00005 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00005 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00024 0.00091 -0.00052 0.00017 0.00035 0.00013 0.00007 0.00007 0.00017 0.00012 0.00008 0.00015 -0.00003 -0.00003 -0.00049 0.00024 -0.00047 0.00023 0.00017 0.00017 -0.00008 0.00012 -0.00019 -0.00019 0.00014 -0.00030 0.00016 -0.00015 0.00035 -0.00020 -0.00045 -0.00033 -0.00032 0.00010 0.00010 0.00083 0.00020 -0.00024 0.00000 0.00031 -0.00031 -0.00021 0.00015 -0.00003 -0.00020 0.00016 -0.00002 0.00026 -0.00020 0.00025 -0.00022 0.00002 0.00000 0.00003 0.00001 2.64997 2.79828 2.37382 2.86187 2.83659 2.57359 2.08761 2.08762 2.08467 2.06981 2.07012 2.07682 2.08467 2.08467 2.01230 2.07568 2.16420 2.04331 1.93733 1.93733 1.93295 1.85662 1.89872 1.89872 2.13387 1.93840 2.21092 2.11829 2.10331 2.06159 1.83008 1.92474 1.92474 1.94132 1.94133 1.90114 0.00001 3.14157 -3.14157 1.05022 -1.05017 -1.03047 1.03060 -3.14153 2.11114 -2.11098 0.00007 0.00002 3.14158 -3.14159 -0.00003 -0.00001 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000068 0.001356 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.738367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 4 4 4 6 6 7 7 7 5 7 5 4 5 6 8 9 10 11 12 13 14 15 1.4022 1.4803 1.2564 1.5143 1.5009 1.3618 1.1047 1.1047 1.1031 1.0952 1.0954 1.0989 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 5 4 4 5 3 3 3 8 8 9 1 1 2 3 3 11 1 1 1 13 13 14 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 5 6 6 8 9 10 9 10 10 2 3 3 11 12 12 13 14 15 14 15 15 115.3242 118.9138 124.0264 117.0598 110.9912 110.991 110.7545 106.37 108.7997 108.7994 122.2537 111.0791 126.6672 121.3773 120.4909 118.1318 104.8818 110.2983 110.2979 111.2238 111.224 108.8795 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 7 7 5 5 5 5 5 5 6 6 6 4 4 6 6 4 4 5 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 2 3 13 14 15 8 9 10 8 9 10 1 2 1 2 11 12 11 -0.011 180.0124 -179.9984 60.1557 -60.1526 -59.0292 59.0405 -179.9946 120.9706 -120.9598 0.0051 -0.014 180.0106 -180.0138 0.0108 -0.0013 179.9996 -180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:6,4,7,3,5,2,1/CRV:1.3,4.3,5.3,6.1/rA:15OO1C3CC3C3CHHHHHHHH/rB:;;s3;s1s2s3;s3;s1;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.301771 0.000000 2.329955 2.404194 0.000000 2.701535 3.732447 1.498131 0.000000 1.360883 1.222859 1.489546 2.591480 0.000000 3.560521 2.804577 1.341049 2.488762 2.418819 0.000000 1.431555 2.714939 3.661701 4.127319 2.364534 4.772110 0.000000 2.681051 4.049590 2.143812 1.094891 2.887451 3.201646 4.006139 0.000000 2.680739 4.049788 2.143867 1.094895 2.887673 3.201531 4.005511 1.780000 0.000000 3.788188 4.556896 2.160861 1.095503 3.516995 2.627419 5.217367 1.765832 1.765831 0.000000 4.442330 3.890187 2.114023 2.719884 3.427749 1.085617 5.738903 3.473272 3.473048 2.395254 0.000000 3.965391 2.520450 2.132272 3.491812 2.642488 1.084914 4.956108 4.134032 4.133940 3.711754 1.845651 0.000000 2.053671 3.785278 4.381990 4.517230 3.272435 5.603093 1.093287 4.248558 4.247699 5.605871 6.495419 5.911691 0.000000 2.080933 2.717822 4.025108 4.652053 2.666177 5.001967 1.094180 4.751780 4.401046 5.710708 6.004162 5.049558 1.777839 0.000000 2.080956 2.717731 4.025655 4.652537 2.666171 5.002815 1.094197 4.402004 4.751548 5.711339 6.005150 5.050411 1.777921 1.800500 0.000000 4.6734965 2.0530746 1.4529316 -9.89963 -9.88925 -1.03187 -0.94919 -0.74599 -0.67300 -0.62719 -0.56031 -0.49732 -0.44483 -0.44032 -0.41773 -0.38797 -0.38246 -0.37467 -0.35262 -0.33955 -0.32615 -0.30048 -0.26285 -0.23702 -0.22911 -0.07670 0.03626 0.05960 0.09583 0.11597 0.12417 0.14233 0.14990 0.17369 0.17540 0.18748 0.18846 0.21532 0.22194 0.23645 0.25332 0.25360 0.27068 0.29704 0.30701 0.31135 0.32804 0.36969 0.37098 0.39511 0.44563 0.44759 0.48904 0.51858 0.56858 0.59507 0.62615 0.69542 0.74173 0.78109 0.81750 0.82164 0.85177 0.88791 0.94298 0.96802 1.03864 1.04818 1.07127 1.08502 1.11253 1.14054 1.22237 1.23476 1.34778 1.64490 1.74045 22.32047 22.51446 22.54869 22.63179 22.70690 41.50976 41.55426 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 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 -18.81044 -18.75502 -10.02316 -9.94838 -9.92213 -9.89963 -9.88925 -1.03187 -0.94919 -0.74599 -0.67300 -0.62719 -0.56031 -0.49732 -0.44483 -0.44032 -0.41773 -0.38797 -0.38246 -0.37467 -0.35262 -0.33955 -0.32615 -0.30048 -0.26285 -0.23702 -0.22911 -0.07670 0.03626 0.05960 0.09583 0.11597 0.12417 0.14233 0.14990 0.17369 0.17540 0.18748 0.18846 0.21532 0.22194 0.23645 0.25332 0.25360 0.27068 0.29704 0.30701 0.31135 0.32804 0.36969 0.37098 0.39511 0.44563 0.44759 0.48904 0.51858 0.56858 0.59507 0.62615 0.69542 0.74173 0.78109 0.81750 0.82164 0.85177 0.88791 0.94298 0.96802 1.03864 1.04818 1.07127 1.08502 1.11253 1.14054 1.22237 1.23476 1.34778 1.64490 1.74045 22.32047 22.51446 22.54869 22.63179 22.70690 41.50976 41.55426 0.58052 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.10053 0.07696 0.00640 0.01473 0.00469 -0.03455 0.03124 -0.00997 -0.00001 -0.02008 -0.00211 0.00001 0.01489 -0.00001 -0.00566 0.01610 0.03666 0.00001 -0.00001 -0.00655 -0.00001 -0.00013 0.05824 -0.00463 0.00433 0.00560 0.00330 0.00688 -0.01331 -0.00001 0.00021 0.01577 -0.00001 -0.02341 -0.02007 -0.00719 -0.00039 -0.02271 0.02659 -0.01217 -0.00005 -0.01196 0.00785 -0.00029 -0.00264 -0.00002 -0.00063 -0.01115 0.00598 0.00129 0.00784 -0.01883 -0.00002 0.01551 0.00207 0.00874 -0.00004 0.00144 0.01087 -0.00246 -0.01718 -0.00294 0.00002 -0.00228 -0.00001 0.00697 -0.00551 -0.00203 -0.01157 -0.02242 0.05257 0.13943 -0.00112 0.00110 -0.00024 -0.00110 -0.00012 -1.41678 0.99414 0.45924 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00002 -0.13349 0.10246 0.00863 0.01983 0.00625 -0.04651 0.04187 -0.01329 -0.00002 -0.02702 -0.00276 0.00002 0.02012 -0.00001 -0.00754 0.02160 0.04931 0.00001 -0.00001 -0.00863 -0.00001 -0.00017 0.07821 -0.00663 0.00566 0.00761 0.00427 0.00873 -0.01781 -0.00002 0.00028 0.02167 -0.00001 -0.03158 -0.02713 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0.00477 -0.00423 -0.00088 -0.00026 -0.00081 0.00378 0.00051 0.00008 -0.00001 -0.00062 0.00156 0.00419 0.00303 -0.00139 -0.02778 0.03940 -0.00167 0.07128 0.00043 0.03979 -0.07083 -0.00662 -0.06882 0.03298 -0.05666 -0.09324 -0.13961 0.00258 -0.00825 -0.09367 -0.16328 0.27574 -1.18944 -0.27351 0.18270 0.17937 -0.18234 -0.56047 -1.46674 -0.95376 -0.51763 -0.13736 0.21845 0.47718 0.05954 -0.18067 0.34805 -0.14962 0.24818 0.00237 0.23157 0.31025 -0.06141 -0.19025 0.03600 -0.02711 0.34800 -0.40075 0.09063 -0.31982 0.23141 0.26318 -0.59626 0.39510 -0.28116 -0.47025 -1.41792 0.09896 -0.38011 -0.09667 0.14255 -1.78135 -1.33945 -0.52010 -0.09169 -0.26870 0.13299 0.17595 -0.08512 0.44233 0.37796 0.00822 -0.17481 0.01499 -0.00085 -0.01569 0.06031 -0.01699 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13231 0.85934 0.94893 0.87206 1.00838 1.18828 1.25930 0.14617 0.35675 0.47082 1.13247 0.85921 0.97409 0.83671 1.29751 1.07975 1.02528 0.42192 0.22599 0.37406 1.17442 0.81403 0.76646 0.32973 0.89482 0.92466 0.76802 -0.05846 -0.17523 0.21361 1.17416 0.81429 0.72651 0.71132 0.93634 0.87546 0.93656 0.20930 0.14019 0.23135 1.17453 0.81392 0.80704 0.21626 0.90422 0.84092 0.74665 0.08940 0.08151 0.17073 1.17443 0.81415 0.75745 0.62830 0.94589 0.96329 0.71298 0.19947 0.21113 0.24429 1.17427 0.81433 0.75073 0.65838 0.70553 0.97733 0.98586 0.06137 0.19546 0.20105 0.51064 0.25056 0.51063 0.25056 0.51366 0.26881 0.51833 0.25405 0.51268 0.22968 0.51616 0.24793 0.51386 0.24542 0.51385 0.24542 -0.2578 -1.9848 -0.0015 2.0014 -32.5833 -45.9927 -42.2632 2.1132 0.0012 -0.0015 7.6964 -5.7130 -1.9834 2.1132 0.0012 -0.0015 -11.9881 0.3829 0.0105 6.0732 -1.2002 -0.0086 -5.1411 1.6925 -0.0033 -0.0039 -625.6327 -324.0003 -53.7862 15.0495 -0.0095 15.9254 -0.0010 0.0079 0.0018 -164.9738 -132.0850 -60.1690 0.0032 0.0010 -3.1843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,4,7,3,5,2,1/CRV:1.3,4.3,5.3,6.1/rA:15OO1C3CC3C3CHHHHHHHH/rB:;;s3;s1s2s3;s3;s1;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.329193 0.000000 2.394264 2.466477 0.000000 2.737405 3.787500 1.514345 0.000000 1.402175 1.256446 1.500873 2.596858 0.000000 3.639353 2.878002 1.361815 2.540819 2.442702 0.000000 1.480305 2.719874 3.759094 4.214606 2.435790 4.872173 0.000000 2.690550 4.092613 2.170735 1.104681 2.888299 3.267378 4.070652 0.000000 2.690492 4.092592 2.170733 1.104683 2.888375 3.267319 4.070532 1.768760 0.000000 3.831788 4.620214 2.166537 1.103069 3.524475 2.669041 5.311333 1.795120 1.795118 0.000000 4.537964 3.973223 2.146446 2.797821 3.463777 1.095228 5.859082 3.569881 3.569792 2.466783 0.000000 4.002552 2.546994 2.137365 3.532835 2.629885 1.095420 4.998085 4.182648 4.182601 3.760724 1.879049 0.000000 2.057797 3.787384 4.451250 4.569398 3.317685 5.682594 1.098929 4.274767 4.274602 5.666382 6.595741 5.940790 0.000000 2.131039 2.700638 4.110252 4.735750 2.727081 5.083723 1.103177 4.814343 4.472381 5.799930 6.105039 5.069179 1.817247 0.000000 2.131034 2.700726 4.110363 4.735833 2.727052 5.083915 1.103177 4.472545 4.814289 5.800042 6.105258 5.069377 1.817250 1.794880 0.000000 4.5699466 1.9730569 1.4025534 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= 85 86 86 86 86 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= 1711 NPrTT= 8686 LenC2= 1679 LenP2D= 6290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.98D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.134310601392 -345.103382707534 0.030927893858 -345.242476542151 -0.139093834616 -345.255052526605 -0.012575984454 -345.315245044289 -0.060192517685 -345.318871966585 -0.003626922296 -345.319079862480 -0.000207895895 -345.319116624788 -0.000036762308 -345.319121483473 -0.000004858685 -345.319103281699 0.000018201775 -345.319103340696 -0.000000058997 -345.319103322448 0.000000018247 -345.319103346279 -0.000000023831 -345.319103346982 -0.000000000703 -345.319103347063 -0.000000000082 -345.319103347074 -0.000000000011 -345.319103347074 0.000000000000 -345.319103347 17 3.441610873080e+02 -1.409047024737e+03 4.188766146528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948615. IVT= 41972 IEndB= 41972 NGot= 2818572288 MDV= 2811530906 LenX= 2811530906 LenY= 2811523069 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01424145e-01 -7.80864437e-01 -5.85404407e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001716636 -0.023007684 0.000018403 -0.022388532 0.044098829 0.000026912 -0.000853899 -0.006276113 0.000031153 0.001145553 -0.003807908 0.000005002 0.037030982 -0.025247881 -0.000073245 0.015291715 0.011722240 -0.000006050 -0.023055497 -0.000239022 0.000003898 -0.004815467 -0.004988752 0.002823356 -0.004818090 -0.004982307 -0.002817051 0.005871874 0.001677005 -0.000001698 0.006959207 -0.002031684 -0.000006784 -0.004142305 0.006343799 0.000002976 0.001273309 -0.006350889 0.000007390 -0.002887711 0.006551677 -0.003008204 -0.002894503 0.006538688 0.002993941 0.044098829 0.011895320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -345.325526350338 -345.325730769918 -0.000204419581 -345.325714735796 0.000016034122 -345.325734381349 -0.000019645553 -345.325735016735 -0.000000635386 -345.325740687248 -0.000005670513 -345.325740706542 -0.000000019293 -345.325740739664 -0.000000033122 -345.325740754610 -0.000000014946 -345.325740760669 -0.000000006058 -345.325740761383 -0.000000000714 -345.325740761394 -0.000000000011 -345.325740761395 -0.000000000001 -345.325740761 13 3.436832270403e+02 -1.398523675443e+03 4.139747218857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948615. IVT= 41972 IEndB= 41972 NGot= 2818572288 MDV= 2811530906 LenX= 2811530906 LenY= 2811523069 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= 3741 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 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 -18.807485 -18.756392 -10.025878 -9.950425 -9.932955 -9.909212 -9.895803 -1.005551 -0.926533 -0.741898 -0.660692 -0.628007 -0.560108 -0.486822 -0.442309 -0.424044 -0.412445 -0.388757 -0.376975 -0.373774 -0.344856 -0.340628 -0.331990 -0.302292 -0.257403 -0.238175 -0.226607 -0.085192 0.025702 0.042953 0.095166 0.109300 0.116672 0.137192 0.143577 0.169164 0.170498 0.179226 0.181931 0.213023 0.221370 0.226428 0.249028 0.253658 0.257174 0.285806 0.295556 0.312747 0.316211 0.365014 0.367286 0.376419 0.438487 0.445730 0.474207 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5.411822 57.410058 57.391177 57.391272 57.397575 57.391404 105.849510 105.840900 3.436832270403D+02 PT221.500S 2017-08-25T17:15:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.242344 -0.226980 0.347931 -0.755481 0.154814 -0.651365 -0.524311 0.238797 0.238810 0.217523 0.227618 0.257645 0.235908 0.240712 0.240723 0.00000 -9.90921 -9.89580 -1.00555 -0.92653 -0.74190 -0.66069 -0.62801 -0.56011 -0.48682 -0.44231 -0.42404 -0.41244 -0.38876 -0.37697 -0.37377 -0.34486 -0.34063 -0.33199 -0.30229 -0.25740 -0.23817 -0.22661 -0.08519 0.02570 0.04295 0.09517 0.10930 0.11667 0.13719 0.14358 0.16916 0.17050 0.17923 0.18193 0.21302 0.22137 0.22643 0.24903 0.25366 0.25717 0.28581 0.29556 0.31275 0.31621 0.36501 0.36729 0.37642 0.43849 0.44573 0.47421 0.50018 0.55607 0.59312 0.60124 0.69426 0.74030 0.77887 0.80819 0.81299 0.84403 0.88051 0.93463 0.96363 1.03147 1.03908 1.06805 1.08207 1.11217 1.11826 1.21306 1.21670 1.34378 1.64478 1.73156 22.30998 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-0.01372 0.05901 -0.01267 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13241 0.85927 0.95236 0.89465 0.98379 1.17337 1.25452 0.17352 0.37309 0.48034 1.13253 0.85916 0.97630 0.85376 1.28212 1.06962 1.02325 0.42307 0.24578 0.38443 1.17447 0.81407 0.76565 0.35175 0.88021 0.91817 0.76502 -0.07079 -0.17516 0.21813 1.17420 0.81432 0.72493 0.72444 0.93331 0.86463 0.93253 0.21160 0.13896 0.23218 1.17465 0.81392 0.80724 0.26939 0.88892 0.82005 0.73059 0.08081 0.07695 0.18014 1.17446 0.81418 0.75783 0.63763 0.93969 0.95444 0.70588 0.19994 0.19907 0.24653 1.17437 0.81432 0.75166 0.67072 0.68070 0.97042 0.97854 0.06604 0.19123 0.20550 0.50632 0.25302 0.50631 0.25301 0.51029 0.27534 0.51293 0.25811 0.50732 0.23797 0.51328 0.25503 0.50951 0.24813 0.50951 0.24813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.277327 -0.250023 0.358473 -0.751101 0.157354 -0.629656 -0.503490 0.240666 0.240671 0.214369 0.228955 0.254702 0.231691 0.242358 0.242356 0.00000 -3.10821763e-03 -7.54935809e-01 6.00231669e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0079 -1.9189 0.0002 1.9189 -32.0890 -45.8183 -42.6814 2.0681 0.0001 0.0009 8.1072 -5.6221 -2.4852 2.0681 0.0001 0.0009 -12.0447 0.6788 0.0311 6.0472 -0.3936 0.0056 -5.2601 1.9962 0.0112 -0.0031 -642.5006 -329.5976 -54.5352 14.9991 -0.0106 16.2649 0.0221 -0.0069 0.0181 -170.2927 -137.6405 -61.6868 0.0066 -0.0081 -3.3380 0 -345.3257408 6.618E-9 1.172E-4 6.0275402,-4.1798699,-1.8476703,1.5375781,0.0000988,0.0006948 C01 [X(C5H8O2)] -0.0031082 -0.7549358 0.00006 @ 0.000215524 -0.000175074 0.000013501 0.000105861 -0.000324367 0.000018924 -0.000002098 -0.000053291 0.000015133 -0.000031528 0.000012185 -0.000000227 -0.000223977 0.000481652 -0.000049774 -0.000004932 -0.000000239 0.000002177 -0.000260366 0.000210713 0.000001427 0.000006819 -0.000026553 0.000027520 0.000006706 -0.000025899 -0.000026717 0.000061275 -0.000014235 0.000000058 0.000052254 -0.000002233 -0.000002248 0.000030766 0.000046288 0.000000489 -0.000002883 -0.000065990 0.000000419 0.000024185 -0.000031184 -0.000040320 0.000022395 -0.000031773 0.000039639 92.0523 AuxInfo=1/0/N:6,4,7,3,5,2,1/CRV:1.3,4.3,5.3,6.1/rA:15OO1C3CC3C3CHHHHHHHH/rB:;;s3;s1s2s3;s3;s1;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000118794 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:6,4,7,3,5,2,1/CRV:1.3,4.3,5.3,6.1/rA:15OO1C3CC3C3CHHHHHHHH/rB:;;s3;s1s2s3;s3;s1;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5529.inp" -scrdir="/scratch/" chk=000118794-Freq.chk nprocshared=8 mem=31GB #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 000118794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000481 0.000118 0.001932 0.000639 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.357314e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 295.5400015027 86 200 86 27 27 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 92.0523 AuxInfo=1/0/N:6,4,7,3,5,2,1/CRV:1.3,4.3,5.3,6.1/rA:15OO1C3CC3C3CHHHHHHHH/rB:;;s3;s1s2s3;s3;s1;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.329193 0.000000 2.394264 2.466477 0.000000 2.737405 3.787500 1.514345 0.000000 1.402174 1.256446 1.500874 2.596858 0.000000 3.639353 2.878001 1.361815 2.540819 2.442702 0.000000 1.480304 2.719874 3.759094 4.214606 2.435789 4.872173 0.000000 2.690550 4.092613 2.170734 1.104681 2.888299 3.267377 4.070651 0.000000 2.690492 4.092592 2.170732 1.104683 2.888375 3.267318 4.070532 1.768761 0.000000 3.831787 4.620213 2.166536 1.103069 3.524475 2.669040 5.311332 1.795120 1.795118 0.000000 4.537964 3.973223 2.146446 2.797821 3.463777 1.095228 5.859082 3.569881 3.569791 2.466783 0.000000 4.002552 2.546994 2.137365 3.532835 2.629886 1.095420 4.998085 4.182647 4.182600 3.760723 1.879048 0.000000 2.057797 3.787384 4.451250 4.569397 3.317685 5.682593 1.098929 4.274766 4.274602 5.666381 6.595741 5.940790 0.000000 2.131039 2.700639 4.110252 4.735750 2.727081 5.083723 1.103177 4.814343 4.472381 5.799930 6.105039 5.069179 1.817247 0.000000 2.131035 2.700727 4.110364 4.735833 2.727052 5.083915 1.103178 4.472545 4.814290 5.800042 6.105259 5.069378 1.817250 1.794880 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,4,7,3,5,2,1/CRV:1.3,4.3,5.3,6.1/rA:15OO1C3CC3C3CHHHHHHHH/rB:;;s3;s1s2s3;s3;s1;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 4.5699464 1.9730572 1.4025535 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= 1711 NPrTT= 8686 LenC2= 1679 LenP2D= 6290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.98D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.145417312534 -345.080018079871 0.065399232664 -345.238465698805 -0.158447618935 -345.251144342444 -0.012678643638 -345.319515822036 -0.068371479593 -345.325364564753 -0.005848742716 -345.325658787670 -0.000294222917 -345.325723357056 -0.000064569386 -345.325732478896 -0.000009121840 -345.325742102307 -0.000009623411 -345.325742146630 -0.000000044323 -345.325742127778 0.000000018852 -345.325742162830 -0.000000035052 -345.325742165217 -0.000000002387 -345.325742165380 -0.000000000163 -345.325742165402 -0.000000000021 -345.325742165404 -0.000000000002 -345.325742165 17 3.436832301491e+02 -1.398523715585e+03 4.139747417681e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948759. IVT= 42116 IEndB= 42116 NGot= 4160749568 MDV= 4153708042 LenX= 4153708042 LenY= 4153700205 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= 3741 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= 4160749328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7938718. 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= 3741 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= 3.32D-15 2.08D-09 XBig12= 1.29D+02 8.46D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 7.86D+01 2.40D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 1.71D-01 6.51D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 5.28D-05 1.17D-03. 21 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 3.53D-09 1.17D-05. 2 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 3.71D-13 9.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 203 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.303 9.071 65.441 0.001 0.005 36.057 132.085 24.714 130.087 0.004 0.015 53.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT156.900S 2017-08-25T17:16:14.000+02:00 -18.80749 -18.75639 -10.02588 -9.95043 -9.93295 -9.90921 -9.89580 -1.00555 -0.92653 -0.74190 -0.66069 -0.62801 -0.56011 -0.48682 -0.44231 -0.42404 -0.41244 -0.38876 -0.37697 -0.37377 -0.34486 -0.34063 -0.33199 -0.30229 -0.25740 -0.23817 -0.22661 -0.08519 0.02570 0.04295 0.09517 0.10930 0.11667 0.13719 0.14358 0.16916 0.17050 0.17923 0.18193 0.21302 0.22137 0.22643 0.24903 0.25366 0.25717 0.28581 0.29556 0.31275 0.31621 0.36501 0.36729 0.37642 0.43849 0.44574 0.47421 0.50018 0.55607 0.59312 0.60124 0.69426 0.74030 0.77887 0.80819 0.81299 0.84403 0.88051 0.93463 0.96363 1.03147 1.03908 1.06805 1.08207 1.11217 1.11826 1.21306 1.21670 1.34378 1.64478 1.73156 22.30998 22.50686 22.53811 22.62262 22.68380 41.50380 41.55210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.277330 -0.250025 0.358459 -0.751088 0.157370 -0.629659 -0.503506 0.240665 0.240669 0.214368 0.228954 0.254706 0.231695 0.242361 0.242360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.277330 -0.250025 0.358459 -0.055386 0.157370 -0.145999 0.212911 0.00000 -5.31568141e-03 7.54931790e-01 6.01671061e-05 8.13026938e+01 9.07131435e+00 6.54408610e+01 8.44702821e-04 5.10962415e-03 3.60571013e+01 -14.0235 -13.0116 -7.5194 -0.0005 0.0007 0.0008 58.9694 75.8251 152.6380 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 58.7280 75.6768 152.6350 169.8073 194.5765 316.0621 365.2035 394.6098 471.0859 572.6780 633.4417 766.5228 784.4112 921.5169 967.0063 989.4497 1007.7358 1053.1860 1113.7955 1122.3339 1147.8863 1293.7961 1395.3071 1414.7412 1422.0867 1449.6120 1455.1891 1463.4525 1471.4692 1612.9282 1654.6190 2990.3496 3003.3225 3074.3750 3098.1404 3103.5247 3104.4946 3147.8543 3216.8110 1.6854 1.6458 2.5955 1.1519 3.0885 3.9686 2.7356 3.5989 4.6670 3.6620 1.5401 5.4547 2.0703 2.9113 3.0747 1.3174 1.3936 1.5049 1.2681 4.3085 1.5122 3.8180 1.1700 1.2529 1.1826 1.0500 1.0449 1.0508 1.0609 9.8144 5.1876 1.0360 1.0296 1.0970 1.1009 1.1042 1.0619 1.1046 1.1156 0.0034 0.0056 0.0356 0.0196 0.0689 0.2336 0.2150 0.3302 0.6102 0.7076 0.3641 1.8883 0.7505 1.4566 1.6940 0.7599 0.8339 0.9835 0.9268 3.1976 1.1739 3.7655 1.3421 1.4775 1.4091 1.3000 1.3037 1.3260 1.3534 15.0433 8.3679 5.4582 5.4719 6.1092 6.2260 6.2662 6.0300 6.4492 6.8017 0.6542 1.5600 6.0484 3.5487 4.0765 12.8084 2.7238 0.0860 5.2103 2.8480 11.3651 9.9367 9.5301 4.7351 5.8628 61.3008 13.4238 7.0600 0.0320 273.3279 50.6807 81.7218 23.1234 5.9411 21.3629 14.7282 13.7675 17.4790 31.4858 143.5289 2.4881 17.1742 33.3152 16.3996 24.2276 27.6365 4.8741 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