Gaussian 09 GINC-KIMIK2103 CBGUSER 000157497 EM64L-G09RevD.01 31-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 159.05816099999998 0 1 AuxInfo=1/0/N:11,10,8,6,4,5,7,9,2,3,1/CRV:10.1,11.4/rA:30P4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s1s7;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16112.inp" -scrdir="/scratch/" chk=000157497.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 000157497 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 2 3 9 26 30 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 22 23 11 24 25 27 28 29 1.6264 1.5061 1.8064 1.4107 0.9809 1.53 1.5295 1.0969 1.0967 1.5295 1.0966 1.0954 1.5297 1.0968 1.0969 1.5229 1.0963 1.0961 1.5284 1.0968 1.0969 1.096 1.0954 1.5205 1.0962 1.0962 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 9 1 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 1 7 7 22 8 8 8 11 11 24 10 10 10 27 27 28 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 9 26 9 26 26 30 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 27 28 29 28 29 29 110.7985 99.5834 101.365 109.4326 120.346 112.9893 118.6252 111.3251 109.6618 109.4782 109.4634 109.6652 107.1537 111.2593 109.6709 108.786 109.6829 110.0905 107.2612 111.3365 109.6496 109.4874 109.6324 109.4995 107.1407 112.1904 109.256 109.8284 109.0187 109.0941 107.3283 111.3268 109.6626 109.4851 109.4884 109.6603 107.123 113.6933 108.1661 108.6388 109.1876 109.8035 107.1353 111.4984 109.8679 109.8671 109.0743 109.211 107.2196 111.0092 110.2636 110.9921 108.0812 108.3099 108.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 9 26 2 2 2 3 3 3 26 26 26 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 8 8 8 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 2 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 30 30 30 7 22 23 7 22 23 7 22 23 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 22 23 1 22 23 1 22 23 11 24 25 11 24 25 11 24 25 27 28 29 27 28 29 27 28 29 -64.8248 -179.979 64.0481 -167.4823 -46.0336 69.9379 76.3227 -162.2285 -46.257 -60.701 60.7478 176.7193 178.4394 -60.0343 56.9951 57.1523 178.6786 -64.292 -60.1435 61.3828 178.4122 178.6258 -59.8752 57.4032 -59.9713 61.5278 178.8061 57.3178 178.8168 -63.9049 179.0741 -59.9089 57.565 57.5547 178.5718 -63.9543 -60.2459 60.7711 178.245 -178.6433 -57.3231 59.94 59.8477 -178.8321 -61.5691 -57.4277 63.8925 -178.8444 59.6534 -61.2244 -178.4102 -61.5002 177.622 60.4362 -178.4177 60.7045 -56.4813 -178.6424 -57.5921 60.1354 59.9357 -179.0139 -61.2864 -57.3278 63.7225 -178.55 60.3101 -179.9419 -60.2083 -61.2021 58.5459 178.2795 -178.0865 -58.3385 61.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 5886 NPrTT= 28253 LenC2= 5184 LenP2D= 16710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.54D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00148 0.00222 0.00358 0.00370 0.00377 0.00387 0.00415 0.00491 0.03471 0.03476 0.03476 0.03547 0.03553 0.03623 0.04002 0.04773 0.04821 0.04824 0.04825 0.04855 0.04880 0.04955 0.05541 0.05619 0.06088 0.07927 0.08073 0.08369 0.08439 0.08452 0.08460 0.08481 0.08664 0.11759 0.12130 0.12265 0.12275 0.12289 0.12293 0.12327 0.12395 0.12834 0.15996 0.16012 0.16052 0.18223 0.21254 0.21516 0.21603 0.21888 0.21909 0.21913 0.21991 0.22525 0.23525 0.25152 0.29375 0.29483 0.29490 0.29565 0.29910 0.30120 0.31227 0.33778 0.34026 0.34030 0.34034 0.34038 0.34046 0.34053 0.34086 0.34093 0.34107 0.34134 0.34178 0.34224 0.34281 0.34290 0.34478 0.34841 0.35267 0.51208 0.59702 RFO step: Lambda=-2.48927993D-09. 1 2 0.00123172 0.00000081 0.00000068 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.31414 3.03002 3.53383 2.74434 1.87207 2.91945 2.92008 2.09668 2.09828 2.92148 2.09851 2.09784 2.92030 2.09781 2.09843 2.91759 2.09210 2.09342 2.92129 2.09828 2.09781 2.08843 2.08680 2.91782 2.09615 2.09642 2.09083 2.08930 2.09107 2.02793 1.71526 1.78234 2.04543 1.98146 1.87634 1.99481 1.97651 1.90383 1.90827 1.90755 1.90733 1.85652 1.96578 1.90846 1.89391 1.91283 1.91577 1.86424 1.97689 1.90640 1.90875 1.90589 1.90692 1.85504 1.99270 1.90826 1.90457 1.90423 1.88505 1.86470 1.97727 1.90948 1.90730 1.90582 1.90591 1.85400 1.95240 1.87882 1.84148 1.95516 1.94450 1.88611 1.97197 1.90442 1.90538 1.91196 1.91202 1.85437 1.93658 1.94685 1.93728 1.88129 1.87775 1.88129 -0.61846 -2.81565 1.54754 2.84023 -1.28780 0.72308 0.65537 2.81052 -1.46178 -1.60045 0.55470 2.56558 3.14157 -1.01044 1.01691 1.01322 -3.13879 -1.11143 -1.01033 1.12085 -3.13498 -3.12719 -0.99885 1.02463 -1.00092 1.12742 -3.13229 1.02419 -3.13066 -1.10718 3.09130 -1.05340 0.98037 0.96259 3.10108 -1.14834 -1.07967 1.05882 3.09258 -3.13894 -1.00819 1.01497 1.01563 -3.13681 -1.11366 -1.00655 1.12419 -3.13584 1.16962 -0.94184 -3.05708 -0.97107 -3.08252 1.08542 -2.99183 1.17990 -0.93534 -3.13627 -1.00491 1.01480 1.01413 -3.13770 -1.11799 -1.00621 1.12514 -3.13833 1.04264 3.14049 -1.04436 -1.08448 1.01337 3.11170 -3.11215 -1.01430 1.08403 -0.00001 0.00001 0.00000 0.00000 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-0.00084 -0.00084 -0.00084 -0.00087 -0.00087 -0.00030 -0.00030 -0.00028 -0.00028 -0.00028 -0.00026 -0.00029 -0.00029 -0.00027 -0.00064 -0.00060 -0.00057 -0.00058 -0.00055 -0.00051 -0.00059 -0.00055 -0.00052 -0.00028 -0.00029 -0.00029 -0.00027 -0.00028 -0.00029 -0.00029 -0.00030 -0.00030 -0.00025 -0.00026 -0.00026 -0.00024 -0.00025 -0.00025 -0.00024 -0.00025 -0.00025 3.31410 3.03006 3.53385 2.74433 1.87206 2.91946 2.92008 2.09668 2.09827 2.92147 2.09851 2.09783 2.92030 2.09781 2.09843 2.91757 2.09209 2.09343 2.92129 2.09828 2.09781 2.08844 2.08680 2.91782 2.09615 2.09642 2.09084 2.08931 2.09107 2.02785 1.71525 1.78237 2.04555 1.98147 1.87625 1.99484 1.97648 1.90386 1.90826 1.90753 1.90734 1.85652 1.96580 1.90844 1.89393 1.91284 1.91569 1.86429 1.97688 1.90638 1.90877 1.90590 1.90691 1.85504 1.99270 1.90821 1.90461 1.90423 1.88505 1.86470 1.97725 1.90948 1.90730 1.90583 1.90591 1.85401 1.95248 1.87876 1.84148 1.95516 1.94453 1.88608 1.97197 1.90441 1.90538 1.91196 1.91203 1.85437 1.93659 1.94684 1.93730 1.88129 1.87775 1.88129 -0.61862 -2.81590 1.54737 2.83987 -1.28817 0.72264 0.65504 2.81019 -1.46219 -1.60081 0.55434 2.56514 3.14091 -1.01109 1.01633 1.01257 -3.13942 -1.11201 -1.01100 1.12019 -3.13558 -3.12752 -0.99919 1.02430 -1.00124 1.12709 -3.13260 1.02387 -3.13098 -1.10749 3.09048 -1.05425 0.97952 0.96178 3.10023 -1.14918 -1.08051 1.05795 3.09172 -3.13924 -1.00849 1.01468 1.01535 -3.13709 -1.11392 -1.00684 1.12391 -3.13611 1.16898 -0.94244 -3.05764 -0.97165 -3.08307 1.08491 -2.99242 1.17935 -0.93586 -3.13654 -1.00520 1.01451 1.01386 -3.13798 -1.11827 -1.00650 1.12484 -3.13864 1.04239 3.14023 -1.04463 -1.08472 1.01312 3.11145 -3.11239 -1.01455 1.08377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004897 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.184458e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 2 3 9 26 30 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 22 23 11 24 25 27 28 29 1.7538 1.6034 1.87 1.4522 0.9907 1.5449 1.5452 1.1095 1.1104 1.546 1.1105 1.1101 1.5454 1.1101 1.1104 1.5439 1.1071 1.1078 1.5459 1.1104 1.1101 1.1052 1.1043 1.544 1.1092 1.1094 1.1064 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 9 1 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 1 7 7 22 8 8 8 11 11 24 10 10 10 27 27 28 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 9 26 9 26 26 30 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 27 28 29 28 29 29 116.1916 98.2769 102.1207 117.1945 113.5294 107.5062 114.2943 113.2456 109.0814 109.3356 109.2944 109.2822 106.3707 112.631 109.347 108.513 109.5969 109.7655 106.8131 113.2674 109.2284 109.3632 109.1997 109.2583 106.2858 114.1732 109.3354 109.1241 109.1041 108.0056 106.8393 113.2892 109.4051 109.2802 109.1955 109.2009 106.2265 111.8645 107.6487 105.5088 112.0226 111.4118 108.0664 112.9858 109.1154 109.1701 109.547 109.5505 106.2475 110.958 111.5463 110.998 107.79 107.5871 107.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 9 26 2 2 2 3 3 3 26 26 26 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 8 8 8 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 2 2 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 30 30 30 7 22 23 7 22 23 7 22 23 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 22 23 1 22 23 1 22 23 11 24 25 11 24 25 11 24 25 27 28 29 27 28 29 27 28 -35.4353 -161.3246 88.6677 162.7335 -73.7856 41.4295 37.5501 161.031 -83.7539 -91.6991 31.7818 146.9968 179.9986 -57.894 58.2649 58.0533 -179.8394 -63.6804 -57.8877 64.2197 -179.6214 -179.1748 -57.2299 58.707 -57.3487 64.5962 -179.4668 58.6816 -179.3734 -63.4365 177.1186 -60.3553 56.171 55.1525 177.6786 -65.7951 -61.8604 60.6657 177.192 -179.848 -57.7651 58.1532 58.191 -179.7261 -63.8078 -57.6713 64.4115 -179.6702 67.0141 -53.9633 -175.1575 -55.6382 -176.6156 62.1902 -171.4194 67.6032 -53.591 -179.6949 -57.5773 58.1437 58.1054 -179.777 -64.056 -57.6518 64.4658 -179.8132 59.739 179.937 -59.8377 -62.1362 58.0618 178.287 -178.3129 -58.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.05816099999998 AuxInfo=1/0/N:11,10,8,6,4,5,7,9,2,3,1/CRV:10.1,11.4/rA:30P4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s1s7;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626423 0.000000 1.506080 2.579360 0.000000 4.624707 5.990650 5.218303 0.000000 3.219243 4.490302 4.064423 1.529966 0.000000 5.499004 6.801700 6.195633 1.529509 2.526299 0.000000 2.791644 4.014310 3.398304 2.525289 1.529485 3.885317 0.000000 6.909209 8.271852 7.460322 2.526219 3.886395 1.529661 5.051506 0.000000 1.806440 2.624260 2.709575 3.887723 2.533355 5.059559 1.522872 6.377799 0.000000 7.939860 9.231035 8.564275 3.884952 5.051029 2.525186 6.371965 1.528433 7.584256 0.000000 9.311597 10.655837 9.834167 5.046439 6.367047 3.878488 7.571722 2.520228 8.881455 1.520538 0.000000 4.765774 6.273132 5.037867 1.096913 2.161796 2.158860 2.742581 2.763156 4.170687 4.186118 5.175121 0.000000 5.257326 6.511321 5.889073 1.096733 2.159316 2.161302 2.763536 2.745045 4.173918 4.161226 5.155825 1.765126 0.000000 3.547238 4.498056 4.680649 2.161689 1.096614 2.766804 2.161419 4.176663 2.759156 5.170492 6.547992 3.067683 2.498397 0.000000 2.788003 4.163816 3.578111 2.149418 1.095366 2.728398 2.165671 4.159789 2.785992 5.153078 6.530533 2.506713 3.056713 1.765006 0.000000 5.256441 6.592492 5.876693 2.161179 2.765170 1.096833 4.173703 2.161093 5.189189 2.763892 4.166637 2.498595 3.067236 3.116294 2.511357 0.000000 5.680596 6.790687 6.601358 2.159158 2.742999 1.096900 4.174437 2.159446 5.171416 2.742599 4.165853 3.064178 2.514837 2.528419 3.035637 1.765049 0.000000 2.994285 4.404480 3.089313 2.757941 2.155710 4.166405 1.096276 5.173532 2.146872 6.553244 7.655631 2.519552 3.110288 3.063192 2.496039 4.340107 4.699974 0.000000 3.746065 4.763514 4.343128 2.747973 2.162912 4.179995 1.096130 5.164532 2.147729 6.549907 7.647121 3.051649 2.531609 2.519974 3.070717 4.711374 4.384815 1.766110 0.000000 7.333878 8.641878 7.930211 2.745105 4.162642 2.161434 5.160462 1.096773 6.541139 2.158130 2.759556 3.081939 2.506739 4.349134 4.682917 3.067208 2.515053 5.355913 5.038130 0.000000 7.019496 8.494032 7.350783 2.763255 4.187894 2.159233 5.178189 1.096861 6.569578 2.160391 2.741582 2.546154 3.081690 4.720597 4.366939 2.499047 3.064554 5.065464 5.346325 1.764767 0.000000 2.387284 2.681183 3.596831 4.183605 2.778696 5.202444 2.148865 6.569866 1.096045 7.682659 9.025219 4.709508 4.350668 2.552763 3.147714 5.414266 5.080969 3.051035 2.473910 6.662647 6.931334 0.000000 2.393333 2.898119 2.849360 4.677014 3.477790 5.975533 2.156256 7.201916 1.095424 8.488637 9.721328 4.827322 4.829462 3.754845 3.789424 6.155585 6.140499 2.480011 2.455637 7.285996 7.316640 1.763166 0.000000 7.776855 9.077121 8.345762 4.179812 5.175833 2.748985 6.558172 2.162537 7.674592 1.096193 2.145478 4.385480 4.700807 5.359405 5.042734 2.533033 3.054711 6.677188 6.907341 3.066296 2.517901 7.825894 8.622221 0.000000 8.084358 9.241042 8.879004 4.178910 5.174240 2.769196 6.558283 2.162519 7.668888 1.096183 2.147221 4.722122 4.351397 5.058630 5.340916 3.117971 2.531899 6.910632 6.682165 2.499262 3.067848 7.610249 8.612211 1.764853 0.000000 1.410668 2.353609 2.530815 4.355054 2.995619 4.851930 3.267360 6.325338 2.691416 7.144533 8.583013 4.629751 5.150132 3.179207 2.235799 4.430912 4.941563 3.591931 4.277289 6.885137 6.530594 2.955407 3.575720 6.863963 7.228953 0.000000 9.416059 10.850424 9.774221 5.202304 6.583617 4.192764 7.689300 2.782677 9.049373 2.168795 1.094619 5.097216 5.381175 6.933972 6.686794 4.368126 4.721003 7.616113 7.807591 3.128227 2.551246 9.319982 9.838243 2.501186 3.065883 8.752405 0.000000 10.071727 11.369844 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74219 1.22740 0.95222 1.02893 1.02315 0.37577 1.83030 1.83495 1.83301 0.16567 0.16340 0.16500 0.57044 0.64520 0.58793 0.30801 0.37152 0.15037 1.13220 0.85968 0.92198 0.94506 1.12642 1.13667 1.24047 0.38829 0.43523 0.52136 1.13255 0.85921 0.95243 1.00223 1.12696 1.22414 1.03399 0.46571 0.49858 0.34518 1.17426 0.81419 0.72471 0.60733 0.86694 0.90113 0.90728 0.04465 0.16478 0.17983 1.17426 0.81420 0.72470 0.60531 0.87547 0.89746 0.90473 0.05710 0.15070 0.18017 1.17426 0.81419 0.72522 0.60280 0.87238 0.89742 0.90470 0.05281 0.16556 0.17925 1.17424 0.81424 0.72095 0.60886 0.84835 0.91163 0.92054 0.02204 0.19069 0.18121 1.17427 0.81421 0.72647 0.59641 0.86936 0.89933 0.90454 0.04633 0.15961 0.17394 1.17413 0.81420 0.70865 0.76556 0.92066 0.88189 0.94260 0.15074 0.14851 0.25163 1.17426 0.81426 0.72609 0.58842 0.86672 0.90254 0.90596 0.04571 0.17145 0.17488 1.17422 0.81433 0.72670 0.66916 0.88741 0.91996 0.91548 0.15502 0.22413 0.21603 0.51843 0.27519 0.51883 0.28059 0.51883 0.27431 0.52217 0.28452 0.51915 0.28083 0.51928 0.28446 0.51551 0.24169 0.51806 0.25529 0.51903 0.28569 0.51888 0.28404 0.50896 0.24198 0.50628 0.18670 0.51959 0.27898 0.51966 0.27932 0.51755 0.47290 0.51565 0.27164 0.51627 0.26580 0.51571 0.27277 0.47167 0.13365 -2.2388 -0.1253 3.0829 3.8121 -90.1446 -71.9890 -84.0428 -3.3550 12.0466 -4.7796 -8.0858 10.0698 -1.9840 -3.3550 12.0466 -4.7796 -67.5182 8.7874 2.9612 11.2550 -22.9503 51.3043 -40.2471 9.4435 7.1663 -25.9579 -6017.3386 -385.2903 -287.8674 -143.3558 165.6407 -2.5809 -2.4245 11.3725 0.8483 -904.2799 -1116.7554 -119.2939 -108.4716 30.2136 26.9097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.05816099999998 AuxInfo=1/0/N:11,10,8,6,4,5,7,9,2,3,1/CRV:10.1,11.4/rA:30P4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s1s7;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753765 0.000000 1.603419 2.851132 0.000000 4.771546 6.373086 4.848784 0.000000 3.368389 4.922559 3.784320 1.544907 0.000000 5.728971 7.384727 5.796455 1.545239 2.580479 0.000000 2.833922 4.134091 3.308335 2.571943 1.545982 3.957849 0.000000 7.130741 8.805349 7.023975 2.581175 3.963333 1.545355 5.153059 0.000000 1.870020 2.741697 2.967922 3.964475 2.593954 5.173699 1.543924 6.513382 0.000000 8.221232 9.906634 8.131519 3.964689 5.162488 2.582036 6.502060 1.545882 7.755607 0.000000 9.600747 11.299931 9.401801 5.157607 6.504106 3.960714 7.729447 2.576436 9.076370 1.544046 0.000000 4.872703 6.510898 4.595931 1.109514 2.176803 2.179858 2.795491 2.805331 4.256110 4.250366 5.269692 0.000000 5.389128 6.851760 5.600954 1.110360 2.180729 2.180328 2.798509 2.815913 4.230213 4.255808 5.282087 1.777182 0.000000 3.731187 5.098474 4.501460 2.180968 1.110483 2.810012 2.185145 4.256503 2.810763 5.284136 6.690905 3.093947 2.537925 0.000000 2.955072 4.648687 3.174365 2.169848 1.110127 2.799646 2.187054 4.235467 2.865035 5.267547 6.666746 2.517317 3.089022 1.782896 0.000000 5.484515 7.190885 5.413411 2.179449 2.802898 1.110115 4.243943 2.179177 5.303139 2.811515 4.248277 2.537775 3.095349 3.123637 2.563490 0.000000 5.960936 7.514453 6.298949 2.181437 2.816719 1.110439 4.253942 2.180178 5.293860 2.808495 4.249888 3.096237 2.532332 2.589441 3.139035 1.776740 0.000000 2.971670 4.316898 2.894919 2.817115 2.179239 4.254573 1.107090 5.283599 2.174438 6.690394 7.818756 2.584706 3.149448 3.096913 2.519547 4.438705 4.794872 0.000000 3.795860 4.860680 4.337251 2.781005 2.177023 4.229182 1.107792 5.251778 2.160619 6.663289 7.789613 3.093816 2.547922 2.548863 3.096672 4.763551 4.434155 1.778599 0.000000 7.563453 9.164361 7.564999 2.810687 4.257005 2.182024 5.273812 1.110362 6.684720 2.179770 2.804427 3.125347 2.588701 4.458886 4.776750 3.096310 2.539324 5.468835 5.136198 0.000000 7.193892 8.900944 6.846160 2.811660 4.248250 2.180220 5.268096 1.110114 6.693151 2.179655 2.800847 2.578692 3.145650 4.787756 4.418998 2.532180 3.095773 5.163120 5.426450 1.775989 0.000000 2.443658 3.023221 3.822942 4.272187 2.837969 5.305298 2.210127 6.711695 1.105150 7.849234 9.225316 4.806161 4.453443 2.602504 3.187335 5.484282 5.191598 3.109539 2.574980 6.837146 7.061945 0.000000 2.412624 2.687109 3.351845 4.767515 3.548662 6.097191 2.201817 7.347480 1.104289 8.666480 9.923461 4.939181 4.886322 3.807457 3.887072 6.289715 6.258278 2.545803 2.474452 7.430613 7.459145 1.788226 0.000000 8.048291 9.758148 7.860386 4.248617 5.272154 2.805171 6.676116 2.177893 7.837694 1.109236 2.181870 4.443429 4.786097 5.450665 5.141022 2.577603 3.124256 6.806559 7.010744 3.093243 2.534237 7.965248 8.798670 0.000000 8.384690 10.003642 8.497385 4.250960 5.283425 2.810523 6.684181 2.178708 7.834751 1.109377 2.182021 4.783197 4.442355 5.169333 5.456011 3.137741 2.579933 7.044062 6.791754 2.532382 3.093699 7.771505 8.778385 1.774743 0.000000 1.452242 2.500851 2.557180 4.906125 3.455197 5.511819 3.520509 7.008843 2.690689 7.881591 9.351375 5.213046 5.630486 3.518040 2.826168 5.125095 5.564876 3.907618 4.489654 7.541104 7.220704 2.743590 3.506199 7.610405 7.920231 0.000000 9.680462 11.407592 9.302227 5.314731 6.716650 4.281404 7.844613 2.842551 9.242347 2.197806 1.106422 5.192502 5.504814 7.073418 6.816846 4.467090 4.812461 7.776824 7.948012 3.166985 2.613811 9.517685 10.044087 2.547749 3.108166 9.539957 0.000000 10.394094 12.093319 10.214242 6.097701 7.358988 4.780427 8.661053 3.539987 9.950075 2.204619 1.105613 6.260598 6.270463 7.468274 7.446736 4.937374 4.937545 8.788214 8.761527 3.820746 3.817648 10.043294 10.841186 2.530002 2.530461 10.029479 1.787188 0.000000 9.964506 11.620490 9.850496 5.317517 6.726470 4.285788 7.852446 2.843988 9.240772 2.198408 1.106547 5.488681 5.207758 6.858548 7.059762 4.814916 4.476976 7.987686 7.755262 2.619096 3.162965 9.356082 10.027152 3.108467 2.548366 9.791291 1.785631 1.787291 0.000000 2.342369 0.990657 2.999979 7.097674 5.684379 8.064324 4.944567 9.469953 3.648727 10.537210 11.925264 7.144566 7.651579 5.930727 5.277769 7.769727 8.251761 4.982730 5.729474 9.897906 9.499641 3.995332 3.563307 10.309034 10.681697 2.975601 11.980884 12.699479 12.305872 0.000000 2.8300130 0.2155858 0.2094806 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= 150 150 151 151 151 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 28253 LenC2= 5129 LenP2D= 16459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.73D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -806.648301809319 -806.375083462946 0.273218346373 -806.940955482439 -0.565872019493 -807.053595177017 -0.112639694579 -807.182865986493 -0.129270809475 -807.193574076296 -0.010708089803 -807.194759786811 -0.001185710515 -807.194799280090 -0.000039493279 -807.194800893238 -0.000001613148 -807.194763662376 0.000037230862 -807.194763772891 -0.000000110515 -807.194763764044 0.000000008848 -807.194763869413 -0.000000105370 -807.194763875113 -0.000000005699 -807.194763875301 -0.000000000188 -807.194763875322 -0.000000000021 -807.194763875328 -0.000000000006 -807.194763875 17 8.048374516389e+02 -3.340292132157e+03 1.006944579148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.80811923e-01 -4.93065831e-02 1.21289240e+00 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 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033862833 0.024349992 0.029845728 0.046277076 -0.002595798 0.050458860 0.017271993 -0.026816159 -0.099513427 0.002567005 -0.007742955 0.006912482 -0.003492108 0.009730531 -0.006648335 -0.001820221 0.008665196 -0.006502028 0.000213771 -0.005248387 -0.001840463 0.002226215 -0.008252132 0.007205994 -0.010768254 0.017929667 0.019473352 -0.002033790 0.003716368 -0.004299135 -0.005940663 -0.002834714 0.001693199 0.000435523 0.000012373 -0.007504543 -0.001879663 0.007558015 0.000935593 -0.000124701 -0.000016203 0.008253660 0.000024435 -0.008354526 -0.001029502 0.001592972 -0.007583635 -0.001093200 -0.000062210 -0.000077877 0.007989934 -0.000772263 0.000626028 -0.007806262 -0.001344591 0.006254924 0.000383695 -0.001723082 0.007710491 0.000880210 -0.000514742 -0.000186878 -0.007833980 0.000696234 0.001783069 0.006938329 0.008312860 -0.003074216 -0.003222443 0.003227836 -0.007506585 -0.000258725 0.001560069 0.000110109 0.007960175 -0.014291868 -0.010615572 0.003315927 -0.000953530 -0.000354077 -0.007260842 -0.007516749 -0.003131766 0.001440119 -0.002611230 0.006942163 0.000516596 0.005306510 -0.000997447 0.000609034 0.099513427 0.015313288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.225657204500 -807.225673522176 -0.000016317676 -807.225673118167 0.000000404009 -807.225673593827 -0.000000475660 -807.225673598791 -0.000000004964 -807.225673600967 -0.000000002176 -807.225673601036 -0.000000000069 -807.225673601051 -0.000000000015 -807.225673601 8 8.037162079241e+02 -3.301638990972e+03 9.883992802712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.461306 -18.784542 -18.731143 -9.923802 -9.908443 -9.897942 -9.890830 -9.887688 -9.887135 -9.885438 -9.878272 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0.944566 0.972108 0.973879 0.986642 0.995144 1.013461 1.029703 1.063535 1.085113 1.093205 1.098958 1.125333 1.146471 1.162766 1.165895 1.180155 1.194769 1.212365 1.242989 1.291687 1.336499 1.391701 1.511774 1.566829 4.654298 4.666504 4.705028 6.222953 22.479419 22.545396 22.583720 22.617071 22.641135 22.660641 22.677538 22.687511 41.399471 41.488540 166.579604 106.132273 29.119110 29.120188 15.955045 15.958265 15.958080 15.958081 15.958150 15.958960 15.958279 15.957725 15.601601 14.667134 14.667485 14.672010 2.618409 2.794549 1.362379 1.360433 1.412494 1.489358 1.631259 1.614075 1.530179 1.227503 1.248787 1.681723 0.940503 0.938749 1.182077 1.050929 1.192364 1.179405 1.447143 1.500331 1.256796 1.373302 1.316447 1.198989 1.893844 1.376609 1.182468 1.083980 1.174845 1.016398 2.042766 1.629232 2.215679 2.051717 2.529777 2.066380 1.602198 1.691960 1.676146 1.027552 1.016044 1.074480 1.183018 1.186881 1.134436 1.296136 0.836974 1.338506 1.063106 1.196673 1.241877 1.175500 0.843102 1.259150 1.135554 1.150213 1.143634 1.397362 1.336326 1.584336 1.327701 1.683948 1.410481 1.365980 1.247600 1.408088 1.283819 1.305384 1.069606 1.533587 1.584086 1.546847 1.299653 1.811205 1.592762 1.695349 1.976774 2.236215 2.558224 2.027862 2.337290 2.299908 1.923225 2.639632 2.628774 1.919648 2.527584 1.355401 2.163407 2.435184 2.582783 2.326648 1.992216 2.552751 2.407458 2.535157 2.565630 3.083039 3.144359 2.444209 3.037401 2.893594 2.849063 3.105417 2.952579 2.729217 2.838733 3.069990 3.025508 2.526706 2.581976 2.689658 2.639178 2.657310 2.580499 2.559031 2.601165 2.571677 2.666596 2.694916 2.770944 2.687052 4.655882 2.845919 3.009189 4.637511 11.463305 11.508305 11.513683 25.415928 57.416860 57.416183 57.412029 57.403984 57.390523 57.381141 57.377086 57.371794 105.858519 105.851201 431.373062 8.037162079241D+02 PT1480.100S 2017-08-31T02:16:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O C C C C C C C C H H H H H H H H 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0.32006 0.34384 0.34532 0.36777 0.37046 0.38936 0.40532 0.41157 0.41673 0.43640 0.44364 0.45495 0.47493 0.49012 0.49357 0.50734 0.51253 0.53054 0.56402 0.62243 0.65988 0.67133 0.70818 0.73614 0.76507 0.78274 0.80380 0.84367 0.85368 0.86739 0.88676 0.90678 0.94457 0.97211 0.97388 0.98664 0.99514 1.01346 1.02970 1.06354 1.08511 1.09320 1.09896 1.12533 1.14647 1.16277 1.16589 1.18015 1.19477 1.21236 1.24299 1.29169 1.33650 1.39170 1.51177 1.56683 4.65430 4.66650 4.70503 6.22295 22.47942 22.54540 22.58372 22.61707 22.64114 22.66064 22.67754 22.68751 41.39947 41.48854 166.57960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.46131 -18.78454 -18.73114 -9.92380 -9.90844 -9.89794 -9.89083 -9.88769 -9.88713 -9.88544 -9.87827 -6.43585 -4.65353 -4.65132 -4.64981 -0.94024 -0.86461 -0.74178 -0.71856 -0.68707 -0.64532 -0.60209 -0.56607 -0.52820 -0.51798 -0.50952 -0.46435 -0.44008 -0.41941 -0.40079 -0.39384 -0.37923 -0.37169 -0.36603 -0.35269 -0.34593 -0.32607 -0.32063 -0.31557 -0.30896 -0.29472 -0.29358 -0.28103 -0.27976 -0.27261 -0.26913 -0.26394 -0.23133 -0.21772 -0.02482 0.00474 0.03839 0.05310 0.07173 0.08286 0.08992 0.10084 0.10626 0.11457 0.12527 0.13953 0.14183 0.14475 0.15417 0.16184 0.16435 0.17055 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0.49968 0.48125 0.51088 0.27822 0.51136 0.27308 0.51094 0.27979 0.47221 0.14265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.969702 -0.693113 -0.636304 -0.369483 -0.363571 -0.371871 -0.387401 -0.352784 -0.753432 -0.356177 -0.695758 0.200744 0.188378 0.188432 0.212114 0.192562 0.186887 0.251018 0.219101 0.186866 0.190736 0.259227 0.303966 0.196183 0.194035 0.019074 0.210900 0.215560 0.209274 0.385136 0.00000 -2.62800383e-01 4.03889992e-01 1.01842450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6680 1.0266 2.5886 2.8637 -78.0877 -76.9544 -82.9538 -1.2339 5.7997 -4.2523 1.2443 2.3776 -3.6219 -1.2339 5.7997 -4.2523 0.0656 23.1845 1.3967 -3.9670 -25.0887 5.2275 -32.3543 14.3604 6.0296 -16.5214 -5900.0203 -415.6083 -264.1126 -198.1879 -139.6748 49.3340 -28.3386 -29.7947 -23.5243 -1018.3320 -1151.1596 -127.4750 -50.5968 5.3181 45.3444 0 -807.2256736 5.076E-9 4.678E-6 0.9250792,1.7676876,-2.6927668,-0.9173979,4.3119056,-3.1615035 C01 [X(C8H19O2P1)] -0.2628004 0.40389 1.0184245 @ 0.000015029 0.000009055 0.000020955 -0.000012558 -0.000002495 -0.000003608 0.000004591 -0.000007618 -0.000007464 0.000001802 0.000002172 -0.000002069 -0.000003131 0.000000704 -0.000000059 -0.000000199 -0.000003592 0.000002526 0.000008075 0.000001834 0.000009150 -0.000001120 0.000001776 -0.000004183 -0.000018508 -0.000001300 -0.000008116 -0.000000037 -0.000001714 -0.000000075 0.000001790 -0.000000194 -0.000003055 -0.000000196 -0.000000353 -0.000001024 -0.000001590 -0.000001040 -0.000000830 0.000000397 0.000003054 0.000000073 0.000001961 -0.000000036 -0.000000072 0.000000051 0.000000396 -0.000000809 -0.000001058 0.000000891 -0.000000998 -0.000001004 -0.000001674 0.000000469 -0.000001552 0.000000559 -0.000004006 -0.000000245 -0.000001061 -0.000002369 0.000001812 -0.000002468 -0.000001103 0.000002722 0.000002572 0.000004891 0.000003625 0.000000257 0.000005747 0.000000011 -0.000000749 -0.000001504 0.000000390 0.000000090 -0.000002139 -0.000001967 0.000003934 0.000004633 0.000000881 -0.000001875 -0.000003176 0.000000642 -0.000001844 -0.000003244 -0.000000903 -0.000001076 -0.000003687 0.000000288 0.000001797 0.000005149 159.05816099999998 AuxInfo=1/0/N:11,10,8,6,4,5,7,9,2,3,1/CRV:10.1,11.4/rA:30P4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s1s7;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000157497 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H19O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.05816099999998 0 1 AuxInfo=1/0/N:11,10,8,6,4,5,7,9,2,3,1/CRV:10.1,11.4/rA:30P4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s1s7;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25213.inp" -scrdir="/scratch/" chk=000157497-Freq.chk nprocshared=12 mem=21GB #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 000157497 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000037 0.087914 0.031051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.518197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.2978511127 156 352 156 49 49 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.05816099999998 AuxInfo=1/0/N:11,10,8,6,4,5,7,9,2,3,1/CRV:10.1,11.4/rA:30P4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s1s7;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753765 0.000000 1.603418 2.851132 0.000000 4.771546 6.373086 4.848784 0.000000 3.368389 4.922559 3.784319 1.544907 0.000000 5.728972 7.384727 5.796454 1.545239 2.580478 0.000000 2.833922 4.134090 3.308334 2.571943 1.545983 3.957850 0.000000 7.130742 8.805349 7.023974 2.581175 3.963333 1.545355 5.153059 0.000000 1.870020 2.741697 2.967921 3.964474 2.593955 5.173699 1.543923 6.513382 0.000000 8.221233 9.906635 8.131519 3.964689 5.162488 2.582037 6.502061 1.545883 7.755608 0.000000 9.600748 11.299931 9.401801 5.157606 6.504106 3.960714 7.729448 2.576436 9.076369 1.544045 0.000000 4.872703 6.510897 4.595930 1.109514 2.176802 2.179858 2.795491 2.805331 4.256109 4.250367 5.269692 0.000000 5.389128 6.851759 5.600953 1.110359 2.180728 2.180328 2.798509 2.815913 4.230213 4.255809 5.282087 1.777182 0.000000 3.731188 5.098473 4.501459 2.180968 1.110483 2.810012 2.185145 4.256504 2.810763 5.284136 6.690904 3.093947 2.537925 0.000000 2.955072 4.648688 3.174364 2.169848 1.110127 2.799646 2.187054 4.235467 2.865035 5.267548 6.666746 2.517317 3.089022 1.782895 0.000000 5.484515 7.190885 5.413410 2.179449 2.802897 1.110115 4.243943 2.179178 5.303138 2.811516 4.248277 2.537775 3.095348 3.123636 2.563490 0.000000 5.960935 7.514452 6.298948 2.181437 2.816718 1.110439 4.253942 2.180179 5.293860 2.808495 4.249888 3.096237 2.532332 2.589441 3.139034 1.776740 0.000000 2.971670 4.316897 2.894918 2.817115 2.179239 4.254573 1.107090 5.283599 2.174438 6.690395 7.818757 2.584706 3.149448 3.096913 2.519546 4.438705 4.794872 0.000000 3.795861 4.860680 4.337251 2.781004 2.177024 4.229181 1.107792 5.251778 2.160620 6.663289 7.789613 3.093815 2.547922 2.548864 3.096672 4.763551 4.434155 1.778599 0.000000 7.563453 9.164360 7.564999 2.810687 4.257005 2.182023 5.273812 1.110362 6.684720 2.179771 2.804427 3.125347 2.588700 4.458886 4.776749 3.096311 2.539324 5.468835 5.136197 0.000000 7.193892 8.900944 6.846159 2.811660 4.248250 2.180220 5.268096 1.110114 6.693150 2.179655 2.800847 2.578692 3.145649 4.787755 4.418997 2.532179 3.095773 5.163120 5.426449 1.775989 0.000000 2.443659 3.023220 3.822942 4.272187 2.837970 5.305298 2.210128 6.711695 1.105151 7.849234 9.225317 4.806161 4.453443 2.602505 3.187335 5.484282 5.191598 3.109539 2.574981 6.837146 7.061945 0.000000 2.412624 2.687108 3.351844 4.767516 3.548662 6.097191 2.201816 7.347481 1.104289 8.666480 9.923461 4.939181 4.886322 3.807457 3.887072 6.289715 6.258278 2.545803 2.474453 7.430613 7.459145 1.788226 0.000000 8.048291 9.758147 7.860386 4.248617 5.272153 2.805170 6.676116 2.177894 7.837693 1.109236 2.181871 4.443429 4.786097 5.450665 5.141022 2.577603 3.124256 6.806559 7.010744 3.093244 2.534238 7.965249 8.798670 0.000000 8.384691 10.003643 8.497385 4.250960 5.283425 2.810524 6.684182 2.178709 7.834751 1.109377 2.182021 4.783197 4.442355 5.169334 5.456011 3.137742 2.579934 7.044063 6.791754 2.532382 3.093699 7.771506 8.778386 1.774743 0.000000 1.452243 2.500851 2.557180 4.906125 3.455197 5.511819 3.520509 7.008843 2.690689 7.881591 9.351374 5.213046 5.630486 3.518040 2.826168 5.125094 5.564875 3.907618 4.489654 7.541104 7.220703 2.743591 3.506198 7.610405 7.920232 0.000000 9.680462 11.407591 9.302227 5.314731 6.716649 4.281403 7.844613 2.842551 9.242347 2.197807 1.106422 5.192502 5.504814 7.073418 6.816845 4.467091 4.812462 7.776824 7.948012 3.166985 2.613811 9.517686 10.044087 2.547749 3.108166 9.539957 0.000000 10.394094 12.093319 10.214242 6.097701 7.358988 4.780427 8.661053 3.539987 9.950075 2.204619 1.105613 6.260599 6.270464 7.468274 7.446736 4.937374 4.937546 8.788214 8.761527 3.820746 3.817649 10.043294 10.841186 2.530003 2.530461 10.029479 1.787189 0.000000 9.964506 11.620490 9.850496 5.317517 6.726469 4.285788 7.852447 2.843988 9.240772 2.198408 1.106548 5.488681 5.207758 6.858548 7.059762 4.814916 4.476976 7.987687 7.755261 2.619097 3.162966 9.356082 10.027152 3.108468 2.548366 9.791291 1.785631 1.787291 0.000000 2.342369 0.990657 2.999979 7.097674 5.684380 8.064325 4.944567 9.469953 3.648726 10.537210 11.925264 7.144566 7.651579 5.930727 5.277769 7.769727 8.251760 4.982730 5.729475 9.897906 9.499640 3.995332 3.563306 10.309033 10.681698 2.975601 11.980884 12.699480 12.305873 0.000000 C8H19O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.05816099999998 AuxInfo=1/0/N:11,10,8,6,4,5,7,9,2,3,1/CRV:10.1,11.4/rA:30P4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s1s7;s8;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8300136 0.2155858 0.2094806 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= 5886 NPrTT= 28253 LenC2= 5129 LenP2D= 16459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.73D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -806.700011095573 -806.269711296929 0.430299798644 -806.838985680889 -0.569274383960 -806.988007695729 -0.149022014839 -807.198223100626 -0.210215404897 -807.224365193225 -0.026142092599 -807.225371386906 -0.001006193681 -807.225507830117 -0.000136443211 -807.225511699923 -0.000003869806 -807.225722603314 -0.000210903391 -807.225722636366 -0.000000033051 -807.225722694402 -0.000000058036 -807.225722709566 -0.000000015164 -807.225722712624 -0.000000003058 -807.225722712910 -0.000000000286 -807.225722712962 -0.000000000052 -807.225722712954 0.000000000008 -807.225722713 17 8.037160772561e+02 -3.301638891590e+03 9.883992405081e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017939. IVT= 94690 IEndB= 94690 NGot= 2818572288 MDV= 2743489218 LenX= 2743489218 LenY= 2743464441 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932027. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.64D-15 1.08D-09 XBig12= 1.15D+02 3.82D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.64D-15 1.08D-09 XBig12= 1.80D+01 1.20D+00. 90 vectors produced by pass 2 Test12= 5.64D-15 1.08D-09 XBig12= 3.31D-02 3.19D-02. 89 vectors produced by pass 3 Test12= 5.64D-15 1.08D-09 XBig12= 7.71D-06 4.53D-04. 36 vectors produced by pass 4 Test12= 5.64D-15 1.08D-09 XBig12= 4.81D-10 2.72D-06. 3 vectors produced by pass 5 Test12= 5.64D-15 1.08D-09 XBig12= 3.97D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.858 -0.204 104.924 2.963 -1.649 99.897 183.983 -5.027 188.636 10.092 -19.961 188.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT792.800S 2017-08-31T02:17:57.000+02:00 -76.46131 -18.78454 -18.73116 -9.92380 -9.90844 -9.89794 -9.89083 -9.88769 -9.88713 -9.88544 -9.87827 -6.43585 -4.65353 -4.65132 -4.64981 -0.94024 -0.86462 -0.74178 -0.71856 -0.68707 -0.64531 -0.60209 -0.56607 -0.52820 -0.51798 -0.50951 -0.46435 -0.44008 -0.41942 -0.40079 -0.39384 -0.37923 -0.37169 -0.36603 -0.35269 -0.34593 -0.32607 -0.32062 -0.31557 -0.30896 -0.29472 -0.29358 -0.28103 -0.27975 -0.27261 -0.26913 -0.26394 -0.23134 -0.21772 -0.02482 0.00472 0.03838 0.05310 0.07173 0.08286 0.08992 0.10084 0.10626 0.11457 0.12527 0.13953 0.14184 0.14475 0.15418 0.16184 0.16436 0.17055 0.18062 0.18512 0.18809 0.19312 0.19730 0.21296 0.22046 0.22516 0.24020 0.24169 0.24922 0.25671 0.27992 0.28975 0.29426 0.30571 0.30739 0.31172 0.32006 0.34384 0.34532 0.36777 0.37046 0.38936 0.40533 0.41159 0.41674 0.43639 0.44365 0.45494 0.47492 0.49012 0.49358 0.50734 0.51253 0.53054 0.56402 0.62242 0.65987 0.67131 0.70817 0.73614 0.76507 0.78273 0.80380 0.84367 0.85368 0.86739 0.88676 0.90678 0.94456 0.97211 0.97388 0.98664 0.99514 1.01346 1.02970 1.06353 1.08512 1.09320 1.09896 1.12533 1.14647 1.16277 1.16590 1.18015 1.19477 1.21236 1.24299 1.29169 1.33649 1.39170 1.51178 1.56681 4.65429 4.66651 4.70500 6.22295 22.47942 22.54540 22.58372 22.61707 22.64114 22.66064 22.67754 22.68751 41.39946 41.48853 166.57960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.969565 -0.693102 -0.636252 -0.369506 -0.363613 -0.371843 -0.387416 -0.352823 -0.753295 -0.356161 -0.695767 0.200749 0.188388 0.188442 0.212129 0.192562 0.186882 0.251022 0.219080 0.186879 0.190742 0.259221 0.303947 0.196181 0.194028 0.019082 0.210903 0.215564 0.209278 0.385135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O C C C C C C C C 0.988647 -0.307967 -0.636252 0.019632 0.036958 0.007601 0.082685 0.024798 -0.190126 0.034047 -0.060022 0.00000 2.54766734e-01 6.59519918e-01 -8.77109503e-01 1.44858074e+02 -2.04319013e-01 1.04924444e+02 2.96339138e+00 -1.64862514e+00 9.98974978e+01 -12.5241 -0.0022 -0.0019 -0.0016 5.7682 7.6930 25.8767 36.0041 37.2185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5949 35.8099 36.6142 61.7944 86.2699 95.0417 123.5877 139.1554 166.7161 177.5746 203.5305 229.4013 240.8148 305.2729 311.5739 345.2135 376.7581 457.2631 496.1652 628.9772 675.1711 721.8867 731.2351 758.1349 785.6791 824.6163 867.0427 891.3137 901.9449 915.0630 973.0172 980.0914 995.1943 1020.9033 1029.2617 1042.3108 1067.3561 1081.2597 1085.3581 1114.3137 1116.4233 1181.5419 1193.2854 1228.6230 1239.3218 1263.9194 1281.1229 1283.5544 1289.0399 1298.8989 1305.2525 1323.6228 1350.7298 1357.6169 1366.6051 1389.6746 1426.6557 1457.6454 1461.8124 1464.2143 1468.3408 1475.5511 1476.7808 1482.7388 1488.4495 2152.2113 2950.8828 2952.4561 2954.5962 2962.2295 2968.4481 2971.7184 2985.2178 2986.8726 2993.7749 3004.8318 3013.4659 3022.6154 3037.5672 3051.4842 3067.9610 3070.8479 3089.6319 3596.5330 6.3591 4.4128 1.7013 3.6023 2.9706 1.7832 2.7359 1.8897 3.6402 2.6437 2.8015 1.1204 1.8033 2.5031 2.6183 4.2783 3.4209 2.8889 3.0151 3.0464 8.4916 1.0636 1.1105 1.2322 1.3398 1.2111 1.4031 1.7816 1.1526 1.3821 1.9581 2.5885 1.2661 3.4653 1.9484 1.8310 2.9008 2.1429 2.2802 1.7637 2.1031 1.4863 1.4873 1.3771 1.3150 1.2979 1.2304 1.0591 1.2021 1.1142 1.1561 1.3217 1.4882 1.6559 1.5403 1.2180 1.0817 1.0703 1.0732 1.0674 1.0804 1.0770 1.0427 1.0828 1.0907 1.0400 1.0588 1.0587 1.0592 1.0596 1.0591 1.0365 1.0806 1.0772 1.0965 1.1012 1.0623 1.1027 1.1040 1.1024 1.1006 1.0993 1.1034 1.0663 0.0025 0.0033 0.0013 0.0081 0.0130 0.0095 0.0246 0.0216 0.0596 0.0491 0.0684 0.0347 0.0616 0.1374 0.1498 0.3004 0.2861 0.3559 0.4373 0.7101 2.2807 0.3266 0.3499 0.4173 0.4873 0.4852 0.6215 0.8339 0.5524 0.6818 1.0922 1.4650 0.7388 2.1279 1.2161 1.1720 1.9471 1.4761 1.5826 1.2903 1.5444 1.2225 1.2478 1.2248 1.1900 1.2216 1.1898 1.0280 1.1769 1.1076 1.1605 1.3643 1.5997 1.7982 1.6949 1.3859 1.2972 1.3399 1.3511 1.3483 1.3724 1.3815 1.3398 1.4026 1.4238 2.8384 5.4322 5.4373 5.4477 5.4783 5.4984 5.3929 5.6738 5.6623 5.7900 5.8579 5.6838 5.9357 6.0014 6.0479 6.1038 6.1077 6.2056 8.1263 2.6524 0.8209 0.4682 0.5911 0.5185 0.3717 0.4706 0.0104 11.5012 14.6241 26.1133 0.0019 70.6100 22.2915 38.4108 39.8096 12.5572 0.1644 2.3283 8.9349 161.4425 13.5685 0.6564 3.8867 33.3014 9.0267 69.9031 3.4095 7.9395 0.6359 7.1390 5.6237 12.2530 8.6865 59.4668 37.3594 3.0097 0.3224 19.5917 30.7670 4.9893 4.9407 1.2359 0.5451 5.6875 1.9193 0.6410 0.3775 1.1859 0.8950 0.5187 0.1507 0.4585 0.3529 1.6964 11.0510 10.6556 3.1859 0.0817 0.7329 2.2897 2.3194 12.4229 3.6565 24.8336 136.2714 0.8809 5.0489 0.6566 20.7029 138.4265 36.4450 11.8154 33.0869 5.3354 2.2245 7.8379 0.5382 76.1047 74.7287 96.2752 54.2115 10.4301 43.8590 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.00 -0.05 -0.04 -0.08 0.31 0.33 -0.08 -0.18 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