Gaussian 09 GINC-KIMIK2073 CBGUSER 000131144 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:15,17,18,12,14,9,11,10,6,5,13,8,7,16,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s9;s8s10;s6;s2s7;s12s13;s10;s3s4s7;s1;s3;s9;s11;s12;s14;s15;s15;s15;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-346.inp" -scrdir="/scratch/" chk=000131144.chk nprocshared=4 mem=3GB #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 000131144 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 15 15 17 17 17 18 18 18 8 17 13 26 16 18 16 6 7 9 8 12 13 16 11 10 19 11 15 20 14 21 14 22 23 24 25 27 28 29 30 31 32 1.3659 1.4247 1.3635 0.9703 1.3651 1.4316 1.2334 1.4152 1.4044 1.4043 1.4044 1.4045 1.3953 1.4628 1.3952 1.3952 1.088 1.3918 1.4915 1.0875 1.3952 1.0875 1.3919 1.0867 1.0954 1.0945 1.0953 1.0945 1.0935 1.0946 1.0932 1.0941 1.094 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 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 8 13 16 6 6 7 5 5 8 5 5 13 1 1 6 5 5 10 9 9 11 8 8 10 6 6 14 2 2 7 12 12 13 10 10 10 23 23 24 3 3 4 1 1 1 27 27 28 3 3 3 30 30 31 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 26 18 7 9 9 8 12 12 13 16 16 6 11 11 10 19 19 11 15 15 10 20 20 14 21 21 7 14 14 13 22 22 23 24 25 24 25 25 4 7 7 27 28 29 28 29 29 30 31 32 31 32 32 116.8989 110.9997 116.5435 119.2645 119.2737 121.4619 119.2772 119.2826 121.4401 120.6904 121.5756 117.734 121.3637 117.9539 120.6824 120.6843 121.0373 118.2783 120.0432 120.0024 119.9544 120.0392 119.6785 120.2823 120.6846 121.3385 117.9759 121.1439 118.8147 120.0414 120.0364 119.5677 120.3958 111.3611 110.0656 110.9793 108.5534 106.9654 108.8135 124.6332 111.2454 124.1213 111.1747 108.2496 110.3069 108.5736 109.8976 108.5672 108.1433 110.155 110.1634 108.8038 108.8037 110.7096 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 17 17 8 8 8 26 26 18 18 16 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 5 5 16 16 5 5 13 13 1 1 6 6 5 5 19 19 9 9 15 15 9 9 9 11 11 11 6 6 21 21 2 2 7 7 1 1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 8 8 17 17 17 13 13 16 16 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 6 11 27 28 29 7 14 4 7 30 31 32 8 12 8 12 13 16 13 16 10 19 10 19 1 11 1 11 14 21 14 21 2 14 2 14 3 4 3 4 10 20 10 20 11 15 11 15 8 20 8 20 23 24 25 23 24 25 13 22 13 22 12 22 12 22 89.9985 -89.9344 -56.5257 -175.6962 65.6497 0.3567 -179.6703 -0.0045 -179.9384 -179.9668 61.2438 -61.1727 -179.9951 -0.0174 0.008 179.9857 -0.0052 -179.9988 179.9916 -0.002 0.002 179.8685 -179.9948 -0.1283 -179.9499 -0.0187 0.0729 -179.996 0.0217 -179.6086 179.9989 0.3686 179.9966 0.0239 -0.0095 -179.9823 89.9458 -89.9885 -90.048 90.0177 179.9527 0.032 0.0193 -179.9014 -0.0016 179.9364 -179.8717 0.0663 -0.009 179.9113 -179.9471 -0.0268 154.5854 -84.9771 35.5379 -25.4765 94.961 -144.524 -0.0032 -179.9209 179.6393 -0.2784 -179.993 -0.0761 -0.0196 179.8973 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-06 163 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8438 LenP2D= 27775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00565 0.00836 0.01251 0.01389 0.01491 0.01661 0.01929 0.02007 0.02020 0.02065 0.02102 0.02111 0.02137 0.02156 0.02164 0.02178 0.02221 0.02233 0.02331 0.02517 0.06486 0.07181 0.07272 0.09977 0.10209 0.10526 0.10783 0.10824 0.13048 0.15571 0.15964 0.15990 0.16000 0.16002 0.16011 0.16033 0.16045 0.16104 0.16142 0.16315 0.16598 0.17900 0.21165 0.22609 0.23566 0.23658 0.24190 0.24842 0.24925 0.25046 0.25243 0.25692 0.28401 0.30257 0.32105 0.33437 0.34070 0.34200 0.34229 0.34280 0.34339 0.34351 0.34402 0.34419 0.34522 0.34714 0.35075 0.35141 0.35209 0.35439 0.37057 0.39057 0.40202 0.41451 0.41990 0.43575 0.44317 0.45349 0.45673 0.45824 0.46197 0.47217 0.47702 0.50162 0.52202 0.58824 0.69724 0.83974 1.35113 RFO step: Lambda=-1.02875810D-07. 1 2 0.00092673 0.00000057 0.00000043 0.00000013 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 R30 R31 R32 R33 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 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 2.65286 2.76593 2.59358 1.95686 2.61805 2.80674 2.43668 2.73534 2.76490 2.71056 2.72336 2.70770 2.72226 2.77514 2.64202 2.64974 2.05748 2.69956 2.86968 2.06807 2.61941 2.06548 2.69779 2.06549 2.09163 2.09160 2.08382 2.09234 2.07833 2.09234 2.07702 2.08272 2.08262 2.05455 1.87484 2.01833 2.06082 2.05629 2.16608 2.08345 2.10519 2.09455 2.07702 2.19908 2.00708 2.00198 2.16482 2.11639 2.12556 2.07613 2.08149 2.09872 2.10562 2.07885 2.08597 2.11770 2.07952 2.11411 2.06413 2.10495 2.15226 2.01790 2.11303 2.09619 2.13598 2.05101 1.94146 1.94175 1.94395 1.86795 1.88271 1.88280 2.07002 2.06438 2.14878 1.94092 1.83542 1.94106 1.91615 1.91284 1.91614 1.82070 1.92349 1.92369 1.94400 1.94414 1.90670 3.13842 -0.00342 -1.06359 -3.13659 1.07354 -0.00157 3.14023 -0.00005 3.14087 -3.13678 1.05786 -1.04798 -3.14136 -0.00019 -0.00007 3.14109 0.00106 3.14156 -3.14021 0.00029 -0.00036 -3.14143 3.14091 -0.00017 -3.14135 0.00049 0.00067 -3.14067 -0.00033 3.14134 3.14083 -0.00068 3.14036 -0.00145 -0.00026 3.14112 0.00330 -3.13901 -3.13935 0.00153 3.14138 -0.00108 -0.00048 3.14024 0.00038 -3.14086 3.14145 0.00021 0.00005 -3.14070 3.14129 0.00055 2.09809 -2.10424 -0.00292 -1.04316 1.03770 3.13902 -0.00004 3.14157 3.14147 -0.00011 -3.14085 0.00073 0.00094 -3.14066 -0.00003 -0.00003 0.00003 -0.00011 0.00005 -0.00004 -0.00012 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00012 -0.00044 0.00015 -0.00006 -0.00019 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00026 -0.00005 -0.00003 0.00004 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00008 -0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00005 0.00008 0.00001 -0.00007 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00009 0.00004 -0.00013 0.00010 -0.00005 0.00008 -0.00003 0.00010 -0.00014 0.00000 0.00003 0.00000 0.00001 0.00012 -0.00018 0.00006 -0.00001 0.00001 -0.00006 0.00009 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00073 0.00067 0.00038 0.00028 0.00037 0.00036 0.00069 -0.00007 -0.00008 -0.00021 -0.00022 -0.00024 -0.00003 -0.00007 -0.00010 -0.00014 0.00008 0.00054 0.00016 0.00062 0.00025 0.00034 0.00017 0.00026 -0.00018 -0.00011 -0.00014 -0.00008 0.00003 -0.00005 -0.00001 -0.00008 0.00029 -0.00006 -0.00012 -0.00047 -0.00061 -0.00061 -0.00016 -0.00017 0.00026 0.00012 0.00019 0.00005 -0.00018 -0.00043 -0.00027 -0.00052 -0.00005 0.00009 0.00020 0.00034 0.00243 0.00244 0.00237 0.00218 0.00219 0.00211 0.00000 0.00000 0.00007 0.00008 -0.00030 -0.00031 0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00008 0.00004 -0.00005 -0.00009 0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00003 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00022 -0.00003 -0.00002 0.00005 -0.00003 -0.00007 0.00004 0.00003 -0.00005 0.00006 -0.00001 0.00006 -0.00010 0.00004 -0.00003 -0.00004 0.00007 0.00000 -0.00008 0.00008 0.00001 -0.00005 0.00004 -0.00002 -0.00007 0.00009 0.00001 -0.00012 0.00011 -0.00006 0.00007 -0.00001 0.00007 -0.00011 -0.00001 0.00002 0.00002 0.00002 0.00012 -0.00027 0.00016 0.00002 -0.00004 -0.00003 0.00010 0.00005 -0.00009 0.00008 0.00006 0.00005 -0.00006 -0.00010 -0.00001 0.00152 0.00175 -0.00041 -0.00051 -0.00036 0.00080 0.00061 -0.00020 0.00002 -0.00048 -0.00048 -0.00053 -0.00013 -0.00015 -0.00009 -0.00011 -0.00003 0.00031 -0.00007 0.00027 0.00041 0.00039 0.00046 0.00043 -0.00011 -0.00033 -0.00009 -0.00032 0.00007 0.00007 0.00006 0.00005 0.00008 0.00028 -0.00022 -0.00002 -0.00087 -0.00064 -0.00054 -0.00031 0.00019 0.00025 0.00044 0.00049 -0.00032 -0.00043 -0.00029 -0.00040 -0.00012 -0.00017 -0.00001 -0.00006 0.00096 0.00096 0.00089 0.00085 0.00085 0.00079 0.00018 0.00009 0.00019 0.00009 -0.00018 -0.00009 -0.00037 -0.00028 2.65278 2.76584 2.59371 1.95634 2.61824 2.80662 2.43640 2.73538 2.76489 2.71054 2.72332 2.70772 2.72225 2.77516 2.64206 2.64979 2.05749 2.69948 2.86971 2.06809 2.61942 2.06547 2.69776 2.06548 2.09163 2.09160 2.08381 2.09233 2.07834 2.09236 2.07703 2.08273 2.08263 2.05450 1.87505 2.01830 2.06080 2.05634 2.16605 2.08337 2.10523 2.09458 2.07698 2.19914 2.00707 2.00204 2.16472 2.11643 2.12553 2.07609 2.08156 2.09872 2.10554 2.07893 2.08597 2.11765 2.07956 2.11409 2.06406 2.10504 2.15227 2.01778 2.11314 2.09614 2.13604 2.05100 1.94153 1.94164 1.94394 1.86797 1.88273 1.88282 2.07014 2.06411 2.14893 1.94094 1.83537 1.94102 1.91625 1.91289 1.91605 1.82077 1.92355 1.92374 1.94394 1.94404 1.90668 3.13994 -0.00168 -1.06400 -3.13710 1.07318 -0.00076 3.14084 -0.00025 3.14088 -3.13726 1.05738 -1.04851 -3.14149 -0.00034 -0.00016 3.14098 0.00103 -3.14131 -3.14028 0.00056 0.00005 -3.14105 3.14136 0.00026 -3.14146 0.00016 0.00058 -3.14099 -0.00025 3.14141 3.14089 -0.00063 3.14044 -0.00117 -0.00048 3.14110 0.00243 -3.13965 -3.13989 0.00122 3.14158 -0.00083 -0.00004 3.14074 0.00006 -3.14129 3.14116 -0.00019 -0.00007 -3.14086 3.14128 0.00049 2.09905 -2.10329 -0.00203 -1.04231 1.03854 3.13980 0.00015 -3.14153 -3.14152 -0.00001 -3.14103 0.00064 0.00058 -3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.003750 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555991e-07 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 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 15 15 17 17 17 18 18 18 8 17 13 26 16 18 16 6 7 9 8 12 13 16 11 10 19 11 15 20 14 21 14 22 23 24 25 27 28 29 30 31 32 1.4038 1.4637 1.3725 1.0355 1.3854 1.4853 1.2894 1.4475 1.4631 1.4344 1.4411 1.4329 1.4406 1.4685 1.3981 1.4022 1.0888 1.4285 1.5186 1.0944 1.3861 1.093 1.4276 1.093 1.1068 1.1068 1.1027 1.1072 1.0998 1.1072 1.0991 1.1021 1.1021 -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 = 0.0|-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 8 13 16 6 6 7 5 5 8 5 5 13 1 1 6 5 5 10 9 9 11 8 8 10 6 6 14 2 2 7 12 12 13 10 10 10 23 23 24 3 3 4 1 1 1 27 27 28 3 3 3 30 30 31 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 26 18 7 9 9 8 12 12 13 16 16 6 11 11 10 19 19 11 15 15 10 20 20 14 21 21 7 14 14 13 22 22 23 24 25 24 25 25 4 7 7 27 28 29 28 29 29 30 31 32 31 32 32 117.717 107.4202 115.642 118.0763 117.8166 124.1071 119.3728 120.6183 120.0089 119.0048 125.9981 114.9971 114.7051 124.0349 121.2601 121.7857 118.9536 119.2607 120.2478 120.6429 119.1093 119.517 121.3355 119.1474 121.1297 118.2658 120.6046 123.3151 115.617 121.0679 120.103 122.3826 117.5144 111.2377 111.2543 111.3799 107.0259 107.8712 107.8766 118.6037 118.2805 123.1158 111.2067 105.1617 111.2143 109.7875 109.5978 109.7867 104.3181 110.2079 110.2194 111.3832 111.3912 109.2458 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 8 8 8 26 26 18 18 16 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 5 5 16 16 5 5 13 13 1 1 6 6 5 5 19 19 9 9 15 15 9 9 9 11 11 11 6 6 21 21 2 2 7 1 1 1 1 1 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 8 8 17 17 17 13 13 16 16 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 6 11 27 28 29 7 14 4 7 30 31 32 8 12 8 12 13 16 13 16 10 19 10 19 1 11 1 11 14 21 14 21 2 14 2 14 3 4 3 4 10 20 10 20 11 15 11 15 8 20 8 20 23 24 25 23 24 25 13 22 13 22 12 22 12 179.8184 -0.1961 -60.9394 -179.7136 61.5092 -0.0897 179.9221 -0.0028 179.9585 -179.7244 60.6111 -60.0446 -179.9864 -0.011 -0.0041 179.9713 0.0605 -180.0021 -179.9206 0.0168 -0.0205 -179.9909 179.9607 -0.0097 -179.9859 0.0281 0.0385 -179.9474 -0.0189 179.9858 179.9564 -0.039 179.9293 -0.083 -0.0148 179.9728 0.1888 -179.8518 -179.8715 0.0879 179.988 -0.0619 -0.0274 179.9227 0.0217 -179.9581 179.9921 0.0122 0.0026 -179.9486 179.9827 0.0315 120.2114 -120.5643 -0.1674 -59.7686 59.4556 179.8526 -0.0021 -180.0014 -180.0068 -0.0061 -179.9575 0.0418 0.054 -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 0 0 232.1473999999999 AuxInfo=1/0/N:15,17,18,12,14,9,11,10,6,5,13,8,7,16,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s9;s8s10;s6;s2s7;s12s13;s10;s3s4s7;s1;s3;s9;s11;s12;s14;s15;s15;s15;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398618 0.000000 6.751730 3.318565 0.000000 6.892456 3.349787 2.301845 0.000000 3.693904 3.684578 3.209202 3.290279 0.000000 2.415497 4.171902 4.447601 4.567909 1.415230 0.000000 4.847808 2.402861 2.334630 2.384334 1.404416 2.432792 0.000000 1.365870 5.576270 5.524437 5.647661 2.432923 1.404384 3.712060 0.000000 4.153973 4.852835 3.440055 3.480304 1.404320 2.432824 2.450154 2.788711 0.000000 3.644087 6.095905 4.755896 4.816055 2.432766 2.808530 3.723974 2.414064 1.395190 0.000000 2.366161 6.397330 5.651906 5.750510 2.808628 2.432793 4.212970 1.395183 2.414119 1.391787 0.000000 2.848047 3.649666 4.912982 5.046698 2.433081 1.404489 2.788728 2.450013 3.712188 4.212950 3.723902 0.000000 5.067894 1.363489 3.153085 3.229662 2.432999 2.808602 1.395276 4.212917 3.724087 4.865706 5.060803 2.414089 0.000000 4.242945 2.371869 4.389688 4.506085 2.808892 2.432906 2.414235 3.723895 4.213139 5.060852 4.865645 1.395177 1.391860 0.000000 4.862408 7.353161 5.526339 5.554526 3.796381 4.299991 4.950350 3.779790 2.500407 1.491461 2.496890 5.704404 6.202828 6.518058 0.000000 6.170702 2.784126 1.365115 1.233370 2.502714 3.787702 1.462793 4.935561 2.903729 4.298915 5.141040 4.250743 2.446669 3.733180 5.205201 0.000000 1.424659 6.964164 7.236443 7.769802 4.494201 3.250715 5.567429 2.378228 4.963115 4.438410 3.198213 3.467019 5.686641 4.782006 5.563721 6.888788 0.000000 8.103353 4.339185 1.431592 2.718840 4.512027 5.819983 3.662917 6.834043 4.480439 5.743161 6.802518 6.328377 4.445588 5.749420 6.239273 2.379001 8.599032 0.000000 5.241190 5.014910 2.987956 2.964508 2.175187 3.428709 2.711351 3.876345 1.088006 2.137431 3.387791 4.603686 4.100890 4.870962 2.677271 2.569982 6.019871 3.751458 0.000000 2.587179 7.465820 6.676591 6.777987 3.896131 3.414350 5.300446 2.152147 3.401719 2.155514 1.087514 4.599375 6.120435 5.830593 2.708000 6.204006 3.250974 7.782930 4.283765 0.000000 2.553948 4.504078 5.970194 6.113379 3.430390 2.178098 3.875739 2.716037 4.606108 4.874512 4.105381 1.087529 3.385180 2.133721 6.346004 5.337184 3.008585 7.392397 5.567427 4.798158 0.000000 4.885130 2.611561 5.198301 5.315111 3.895525 3.412898 3.401792 4.597521 5.299737 6.119207 5.828929 2.150246 2.156067 1.086655 7.586756 4.601859 5.298245 6.501596 5.943205 6.742039 2.441601 0.000000 4.874761 8.186275 6.576067 6.465213 4.553919 4.808435 5.799029 4.015063 3.380122 2.148118 2.637784 6.190581 6.979150 7.145032 1.095365 6.169446 5.601731 7.317395 3.686594 2.426418 6.694093 8.183911 0.000000 5.332498 7.709133 5.562155 5.987480 4.252746 4.786650 5.338688 4.288015 2.979348 2.131312 3.047757 6.165384 6.596656 6.947160 1.094489 5.509028 5.785323 6.191323 3.032123 3.185770 6.808331 8.009709 1.777825 0.000000 5.672615 7.370157 5.383956 5.119916 4.048870 4.802863 5.004233 4.506568 2.675392 2.143367 3.340323 6.180054 6.333343 6.831884 1.095340 4.993977 6.494867 5.908478 2.466918 3.661447 6.921366 7.912908 1.760620 1.780701 0.000000 6.963971 0.970344 2.736238 2.709984 3.847220 4.620687 2.449875 6.003178 4.809538 6.145413 6.648893 4.348554 1.936217 3.192435 7.273399 2.277039 7.567717 3.546460 4.757231 7.734794 5.289281 3.562382 8.172622 7.594102 7.170433 0.000000 2.086657 6.321876 6.717716 7.469075 4.277564 3.081322 5.155741 2.664141 4.943987 4.690534 3.652972 3.039293 5.123367 4.194428 5.920107 6.487236 1.094526 8.100293 5.955542 3.952574 2.616239 4.637272 6.143627 6.053565 6.806660 6.956678 0.000000 2.049635 7.692769 8.243488 8.697106 5.455598 4.132079 6.476958 3.282268 5.981405 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0.000000 4.890102 2.476025 2.450277 2.426583 1.463120 2.495879 0.000000 1.403832 5.652474 5.369549 6.230750 2.493673 1.441138 3.816892 0.000000 4.224762 5.029308 2.820720 4.418846 1.434366 2.467852 2.559634 2.823706 0.000000 3.758940 6.254269 4.141463 5.819412 2.478374 2.849780 3.838804 2.442016 1.402182 0.000000 2.474360 6.521944 5.267532 6.608632 2.877381 2.474403 4.339490 1.398099 2.454572 1.428546 0.000000 2.744703 3.649046 5.209756 5.074084 2.502185 1.432854 2.866451 2.489066 3.789669 4.282482 3.774497 0.000000 5.022893 1.372464 3.721823 2.790877 2.501982 2.842924 1.440559 4.283931 3.845402 4.978547 5.160903 2.438125 0.000000 4.130359 2.369807 4.941068 4.218192 2.887282 2.455197 2.497172 3.763618 4.319341 5.149685 4.928683 1.386132 1.427611 0.000000 5.015337 7.566711 4.756734 6.768148 3.869684 4.368289 5.097687 3.824432 2.538253 1.518569 2.541155 5.800888 6.356151 6.641515 0.000000 6.276540 2.820951 1.385414 1.289435 2.612106 3.888775 1.468539 5.101617 3.130575 4.531968 5.365415 4.328223 2.453514 3.788124 5.494327 0.000000 1.463667 7.786509 7.800826 8.648283 4.946392 3.742358 6.222540 2.454466 5.128154 4.298467 2.870383 4.207604 6.465157 5.592630 5.231545 7.548690 0.000000 8.173287 5.036535 1.485261 2.653551 4.468697 5.904620 3.787939 6.845818 4.213175 5.447607 6.666424 6.624697 4.881025 6.211155 5.807532 2.430288 9.266710 0.000000 5.313487 5.211022 2.054947 4.059279 2.180564 3.455296 2.793882 3.912383 1.088770 2.154981 3.437006 4.674661 4.218746 4.977135 2.731733 2.810095 6.191592 3.293956 0.000000 2.762426 7.595448 6.255316 7.689511 3.971524 3.473619 5.433832 2.178014 3.437144 2.182043 1.094378 4.665004 6.228966 5.902605 2.725683 6.436399 2.559044 7.609646 4.327436 0.000000 2.347121 4.527061 6.283546 6.140388 3.478566 2.175094 3.959282 2.686412 4.642111 4.885596 4.081225 1.093004 3.435464 2.158395 6.377025 5.421067 3.722411 7.709834 5.604971 4.787120 0.000000 4.788135 2.540135 5.862952 4.807466 3.979582 3.460782 3.466309 4.663552 5.412189 6.220764 5.910337 2.176896 2.162050 1.093011 7.720616 4.615510 6.217580 7.041669 6.051035 6.835577 2.528038 0.000000 5.232262 8.213016 5.483950 7.473337 4.518956 4.875931 5.774451 4.176101 3.272791 2.179190 2.856731 6.280589 6.985916 7.191275 1.106844 6.208567 5.263450 6.501048 3.503054 2.775482 6.770504 8.250999 0.000000 5.230332 8.216999 5.486854 7.478273 4.521020 4.876647 5.777528 4.175061 3.274981 2.179386 2.854856 6.281603 6.989104 7.193427 1.106828 6.212528 5.258604 6.504395 3.506406 2.772219 6.770699 8.253155 1.779773 0.000000 5.906135 7.535754 4.203739 6.385694 4.074638 4.886161 5.072840 4.618390 2.641347 2.177828 3.466448 6.299177 6.442645 6.953380 1.102711 5.166840 6.258691 5.049867 2.371264 3.799541 7.006873 8.046262 1.786108 1.786157 0.000000 6.949723 1.035527 3.583358 1.553512 3.934098 4.677615 2.483088 6.103631 4.978226 6.307791 6.793336 4.385922 1.951137 3.235076 7.490650 2.246149 8.376780 4.191752 4.939428 7.885957 5.352820 3.552932 8.167245 8.172029 7.309287 0.000000 2.130894 8.201992 7.896211 8.898096 5.172743 4.111166 6.502483 2.774815 5.174535 4.218005 2.855937 4.732493 6.866736 6.096892 4.977221 7.757625 1.107220 9.331967 6.191295 2.353611 4.353324 6.777075 5.109037 4.778102 6.023954 8.731951 0.000000 2.047911 8.241428 8.695056 9.353608 5.765470 4.442748 6.935402 3.330171 6.107726 5.364723 3.941928 4.593513 6.981811 5.937777 6.331087 8.323857 1.099807 10.174151 7.186324 3.653068 3.871379 6.394645 6.345937 6.340102 7.354357 8.927412 1.805545 0.000000 2.130987 8.205768 7.904242 8.903681 5.178711 4.115669 6.508206 2.778957 5.181384 4.224525 2.861306 4.735089 6.870894 6.099711 4.983423 7.764023 1.107220 9.340246 6.198473 2.356899 4.354102 6.778940 4.788649 5.108812 6.031471 8.736185 1.809495 1.805536 0.000000 8.474534 6.036442 2.054626 3.723189 4.896407 6.341030 4.504618 7.096380 4.313650 5.364465 6.698566 7.236338 5.736112 6.991751 5.431291 3.302714 9.441773 1.099112 3.264527 7.545086 8.296985 7.892178 6.090284 6.090992 4.533409 5.240492 9.431174 10.411978 9.441358 0.000000 8.633387 5.028292 2.133444 2.634299 4.940034 6.333721 4.114941 7.344194 4.821172 6.077643 7.245995 6.939245 5.047640 6.410221 6.486601 2.727731 9.770036 1.102129 3.968994 8.206717 8.023438 7.163871 7.059047 7.286521 5.750932 4.127218 9.943085 10.645556 9.785635 1.818261 0.000000 8.634195 5.019881 2.133547 2.626713 4.940612 6.333430 4.111856 7.346059 4.825981 6.084055 7.250724 6.936253 5.041794 6.404865 6.496169 2.723811 9.771527 1.102074 3.975869 8.212607 8.020430 7.157046 7.292138 7.074006 5.761122 4.118823 9.780757 10.645358 9.952925 1.818302 1.797218 0.000000 0.6318056 0.3015227 0.2049192 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8365 LenP2D= 27385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.365611979459 -841.359054692477 0.006557286982 -841.555849019125 -0.196794326648 -840.990384478977 0.565464540148 -841.645425968137 -0.655041489160 -841.690233210388 -0.044807242251 -841.693364393372 -0.003131182984 -841.693416608391 -0.000052215019 -841.693430781091 -0.000014172700 -841.693434475395 -0.000003694305 -841.693574238167 -0.000139762772 -841.693574552791 -0.000000314624 -841.693574530215 0.000000022576 -841.693574659823 -0.000000129608 -841.693574677061 -0.000000017239 -841.693574677668 -0.000000000607 -841.693574677745 -0.000000000077 -841.693574677782 -0.000000000037 -841.693574677776 0.000000000006 -841.693574678 19 8.391136412289e+02 -4.581449564004e+03 1.593138075374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62519110e-02 -7.35529951e-01 1.40671577e+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 31 32 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017815821 0.021400826 -0.025272608 -0.011079075 0.027519708 0.000956946 0.010243919 0.008258112 0.019802994 -0.022921582 -0.013274767 -0.024087400 -0.004674460 -0.009639972 -0.000202611 0.005689905 0.011332329 -0.000777791 -0.000133673 0.017372306 0.004256080 0.001834758 -0.032414689 0.003704171 0.005065076 -0.014877770 0.000460152 -0.018811942 -0.010811922 -0.003244727 0.013923412 0.015256537 0.000674742 -0.010931955 0.022321030 0.000691225 0.002584983 -0.020909999 -0.000711460 0.024202349 0.016852250 0.000408471 0.001530425 -0.007363864 -0.003838919 0.015150905 0.001780255 0.000422818 0.008125055 0.004923768 0.013565698 -0.019252260 -0.013871805 0.005971399 -0.005314345 -0.001804270 -0.000797176 0.005444098 -0.000493691 -0.000723248 0.005661795 -0.000468846 -0.001135313 -0.003628664 0.004387935 -0.000082357 0.005521837 -0.002458898 -0.000188471 -0.000001888 -0.006273387 0.006052258 -0.004830593 -0.004197864 -0.000750203 -0.016035743 -0.008604729 -0.001234524 -0.005824893 0.003222900 0.007315892 0.003946474 0.003002628 -0.003196395 0.002186255 -0.006689106 0.007264013 0.002879170 0.001993164 0.005411298 -0.002274716 -0.004988055 -0.005372296 -0.006090448 -0.000480111 -0.005342660 0.032414689 0.010747156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.744591174395 -841.744608563094 -0.000017388699 -841.744607379053 0.000001184041 -841.744608732548 -0.000001353495 -841.744608758123 -0.000000025575 -841.744608763683 -0.000000005560 -841.744608763758 -0.000000000075 -841.744608763826 -0.000000000068 -841.744608763815 0.000000000011 -841.744608764 9 8.377538097573e+02 -4.530567118266e+03 1.568775515856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817431 -18.799135 -18.774734 -18.768980 -10.038584 -9.979259 -9.968592 -9.957065 -9.956803 -9.929077 -9.928056 -9.919044 -9.915950 -9.913737 -9.904779 -9.902463 -9.893814 -9.888798 -1.019510 -0.975213 -0.968650 -0.928203 -0.796700 -0.753090 -0.720239 -0.695627 -0.674615 -0.657298 -0.646128 -0.623040 -0.580961 -0.556382 -0.539920 -0.523036 -0.488417 -0.479172 -0.465373 -0.442946 -0.438988 -0.431174 -0.421170 -0.418935 -0.410495 -0.397646 -0.386951 -0.380643 -0.379075 -0.373003 -0.367985 -0.346838 -0.344636 -0.338750 -0.332192 -0.329076 -0.327740 -0.303614 -0.292347 -0.287050 -0.279365 -0.266361 -0.263580 -0.237137 -0.233774 -0.199958 -0.184634 -0.091336 -0.038560 -0.035151 0.016219 0.034739 0.037090 0.058949 0.083258 0.083987 0.096130 0.103019 0.110121 0.129832 0.141044 0.141736 0.149511 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57.395048 57.389772 57.381016 105.848020 105.846020 105.840634 105.840331 8.377538097573D+02 PT8247.500S 2017-07-16T20:41:16.000+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 31 32 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277645 -0.387035 -0.200133 -0.183803 0.308054 0.243805 0.080308 0.203175 -0.605855 0.566705 -0.643959 -0.395348 0.125529 -0.389309 -0.832299 -0.064450 -0.538337 -0.514419 0.243007 0.259678 0.265128 0.259095 0.226396 0.237324 0.230524 0.378420 0.222406 0.236290 0.221419 0.243465 0.244460 0.237402 0.00000 -9.97926 -9.96859 -9.95707 -9.95680 -9.92908 -9.92806 -9.91904 -9.91595 -9.91374 -9.90478 -9.90246 -9.89381 -9.88880 -1.01951 -0.97521 -0.96865 -0.92820 -0.79670 -0.75309 -0.72024 -0.69563 -0.67462 -0.65730 -0.64613 -0.62304 -0.58096 -0.55638 -0.53992 -0.52304 -0.48842 -0.47917 -0.46537 -0.44295 -0.43899 -0.43117 -0.42117 -0.41893 -0.41050 -0.39765 -0.38695 -0.38064 -0.37908 -0.37300 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197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81743 -18.79914 -18.77473 -18.76898 -10.03858 -9.97926 -9.96859 -9.95707 -9.95680 -9.92908 -9.92806 -9.91904 -9.91595 -9.91374 -9.90478 -9.90246 -9.89381 -9.88880 -1.01951 -0.97521 -0.96865 -0.92820 -0.79670 -0.75309 -0.72024 -0.69563 -0.67462 -0.65730 -0.64613 -0.62304 -0.58096 -0.55638 -0.53992 -0.52304 -0.48842 -0.47917 -0.46537 -0.44295 -0.43899 -0.43117 -0.42117 -0.41893 -0.41050 -0.39765 -0.38695 -0.38064 -0.37908 -0.37300 -0.36799 -0.34684 -0.34464 -0.33875 -0.33219 -0.32908 -0.32774 -0.30361 -0.29235 -0.28705 -0.27937 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.13231 0.85939 0.94250 0.90076 0.96289 1.16478 1.30686 0.14993 0.38108 0.47735 1.13230 0.85942 0.94817 0.89796 1.01308 1.20680 1.23730 0.20419 0.39629 0.49857 1.13238 0.85929 0.94990 0.89704 1.12589 1.03317 1.26265 0.34160 0.21902 0.47282 1.13246 0.85927 0.95890 0.89085 1.09322 1.21921 1.08399 0.28343 0.40970 0.43310 1.17437 0.81374 0.75105 0.48574 0.89483 0.92826 0.76663 -0.23843 -0.12320 0.19815 1.17426 0.81380 0.74505 0.48885 0.90003 0.91480 0.82109 -0.17388 -0.09638 0.22942 1.17420 0.81392 0.73337 0.49330 0.88335 0.88363 0.87724 -0.09750 -0.00937 0.28227 1.17444 0.81376 0.77199 0.34675 0.83817 0.88480 0.80863 -0.09616 0.07996 0.20161 1.17431 0.81390 0.74434 0.60097 0.94228 0.91126 0.78549 0.18083 0.24360 0.25258 1.17443 0.81392 0.75641 0.40383 0.92366 0.89814 0.74503 -0.31503 -0.14034 0.20172 1.17426 0.81401 0.73865 0.57681 0.93069 0.90176 0.82293 0.17043 0.13757 0.29635 1.17440 0.81395 0.75775 0.54938 0.95847 0.92496 0.72174 0.14731 0.10938 0.22177 1.17450 0.81383 0.77603 0.36497 0.83325 0.91966 0.75866 0.01853 0.05240 0.18507 1.17432 0.81407 0.74870 0.55555 0.90911 0.93967 0.78858 0.01166 0.16831 0.24783 1.17419 0.81429 0.72306 0.73762 0.93699 0.87336 0.92175 0.26033 0.16118 0.22373 1.17460 0.81375 0.79630 0.27147 0.90439 0.79423 0.74859 0.06476 0.02784 0.16981 1.17435 0.81431 0.74862 0.68613 0.71395 0.95643 0.96385 0.07629 0.21015 0.18561 1.17438 0.81428 0.75252 0.67319 0.74428 0.89614 0.98358 0.08443 0.16427 0.20500 0.51171 0.18296 0.51547 0.23988 0.51215 0.20721 0.51084 0.22972 0.50784 0.26495 0.50786 0.26505 0.51162 0.25827 0.43991 0.17097 0.51158 0.26526 0.51289 0.24207 0.51159 0.26528 0.51315 0.25714 0.50941 0.24355 0.50937 0.24338 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 31 32 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277837 -0.394078 -0.293760 -0.364132 0.348872 0.182956 -0.034414 0.176041 -0.649549 0.538238 -0.563450 -0.379120 0.103106 -0.357812 -0.826505 0.234267 -0.529689 -0.492057 0.305326 0.244647 0.280636 0.259437 0.227212 0.227094 0.230118 0.389121 0.223163 0.245038 0.223131 0.229714 0.247034 0.247255 0.00000 1.26532798e+00 -1.47099519e+00 2.52656728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2161 -3.7389 0.6422 4.9735 -85.7714 -99.3676 -107.9284 11.7240 0.8378 -0.7583 11.9177 -1.6785 -10.2393 11.7240 0.8378 -0.7583 114.6092 -47.7509 -51.0102 11.8470 -59.0732 -0.2197 4.8520 -10.2096 -12.8145 -2.3724 -3719.9630 -2100.3544 -191.8613 230.2566 -114.9100 106.1930 96.5923 -140.1313 112.4898 -1009.8461 -730.1239 -412.5952 38.3418 -53.5233 -4.8102 0 -841.7446088 5.838E-9 3.341E-5 8.8605291,-1.2478923,-7.6126368,8.7164761,0.6229187,-0.563791 C01 [X(C14H14O4)] 1.265328 -1.4709952 0.2526567 @ 0.000017810 -0.000020330 0.000031374 -0.000099947 -0.000084381 -0.000013217 0.000006395 -0.000059030 0.000001486 0.000119266 -0.000039872 0.000001416 -0.000004279 -0.000017153 0.000009453 0.000031452 0.000010526 0.000003871 0.000011190 -0.000043353 -0.000022888 -0.000016812 0.000026793 -0.000036986 -0.000033086 0.000014991 -0.000000809 0.000054914 0.000019623 0.000002446 -0.000018059 -0.000029714 0.000002977 -0.000001005 0.000013313 0.000004374 0.000040609 -0.000001824 0.000008991 -0.000019345 0.000009778 0.000001910 -0.000012514 -0.000014447 0.000000525 -0.000144404 0.000116409 0.000010801 -0.000026896 -0.000011925 0.000001352 0.000047638 0.000031600 -0.000004987 -0.000012397 -0.000003807 -0.000009726 0.000006936 0.000008281 0.000016915 0.000002323 -0.000007413 0.000000187 -0.000000186 -0.000002483 -0.000004617 0.000000759 -0.000002519 -0.000000160 -0.000002164 0.000003272 -0.000000987 0.000002160 0.000002874 -0.000000478 0.000070141 0.000090752 0.000016665 -0.000008792 -0.000002199 -0.000000695 -0.000000591 0.000000640 -0.000020101 0.000004511 0.000003626 -0.000007607 -0.000008590 -0.000003120 0.000000968 -0.000004876 -0.000002760 0.000001257 -0.000002164 -0.000006146 0.000006288 232.1473999999999 AuxInfo=1/0/N:15,17,18,12,14,9,11,10,6,5,13,8,7,16,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s9;s8s10;s6;s2s7;s12s13;s10;s3s4s7;s1;s3;s9;s11;s12;s14;s15;s15;s15;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000131144 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,17,18,12,14,9,11,10,6,5,13,8,7,16,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s9;s8s10;s6;s2s7;s12s13;s10;s3s4s7;s1;s3;s9;s11;s12;s14;s15;s15;s15;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1739.inp" -scrdir="/scratch/" chk=000131144-Freq.chk nprocshared=4 mem=3GB #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 000131144 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000150 0.000040 0.023578 0.004627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.088286e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.2931841194 208 488 208 65 65 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 32 32 32 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 0 0 232.1473999999999 AuxInfo=1/0/N:15,17,18,12,14,9,11,10,6,5,13,8,7,16,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s9;s8s10;s6;s2s7;s12s13;s10;s3s4s7;s1;s3;s9;s11;s12;s14;s15;s15;s15;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.331559 0.000000 6.689229 4.206335 0.000000 7.311644 2.487714 2.300540 0.000000 3.732401 3.784203 2.985117 3.784602 0.000000 2.395566 4.212330 4.424849 4.920540 1.447478 0.000000 4.890102 2.476026 2.450277 2.426584 1.463119 2.495879 0.000000 1.403832 5.652473 5.369549 6.230750 2.493674 1.441138 3.816892 0.000000 4.224762 5.029308 2.820720 4.418846 1.434366 2.467852 2.559634 2.823706 0.000000 3.758940 6.254269 4.141463 5.819412 2.478374 2.849780 3.838803 2.442016 1.402182 0.000000 2.474360 6.521944 5.267532 6.608631 2.877381 2.474403 4.339489 1.398099 2.454572 1.428545 0.000000 2.744704 3.649046 5.209756 5.074084 2.502186 1.432855 2.866451 2.489066 3.789670 4.282482 3.774497 0.000000 5.022893 1.372463 3.721823 2.790876 2.501981 2.842925 1.440559 4.283931 3.845401 4.978547 5.160903 2.438125 0.000000 4.130359 2.369807 4.941069 4.218193 2.887282 2.455197 2.497173 3.763617 4.319341 5.149685 4.928682 1.386131 1.427612 0.000000 5.015338 7.566711 4.756734 6.768147 3.869684 4.368289 5.097686 3.824432 2.538253 1.518570 2.541155 5.800889 6.356151 6.641515 0.000000 6.276540 2.820951 1.385414 1.289435 2.612105 3.888775 1.468539 5.101617 3.130575 4.531968 5.365414 4.328222 2.453514 3.788124 5.494326 0.000000 1.463666 7.786508 7.800826 8.648283 4.946392 3.742357 6.222539 2.454466 5.128154 4.298466 2.870383 4.207604 6.465157 5.592630 5.231545 7.548689 0.000000 8.173288 5.036535 1.485261 2.653550 4.468697 5.904621 3.787939 6.845818 4.213175 5.447608 6.666424 6.624697 4.881025 6.211155 5.807532 2.430288 9.266710 0.000000 5.313487 5.211023 2.054947 4.059279 2.180565 3.455296 2.793882 3.912384 1.088770 2.154981 3.437005 4.674662 4.218746 4.977135 2.731732 2.810095 6.191592 3.293956 0.000000 2.762426 7.595448 6.255316 7.689511 3.971524 3.473619 5.433832 2.178015 3.437144 2.182043 1.094378 4.665005 6.228966 5.902605 2.725683 6.436399 2.559043 7.609647 4.327436 0.000000 2.347122 4.527060 6.283546 6.140387 3.478566 2.175094 3.959282 2.686412 4.642111 4.885596 4.081225 1.093004 3.435464 2.158395 6.377025 5.421067 3.722412 7.709834 5.604971 4.787121 0.000000 4.788135 2.540134 5.862951 4.807466 3.979581 3.460781 3.466308 4.663551 5.412189 6.220763 5.910336 2.176895 2.162050 1.093011 7.720616 4.615509 6.217580 7.041668 6.051035 6.835576 2.528037 0.000000 5.232262 8.213016 5.483951 7.473337 4.518957 4.875931 5.774451 4.176101 3.272792 2.179190 2.856732 6.280590 6.985916 7.191275 1.106844 6.208567 5.263450 6.501049 3.503054 2.775482 6.770504 8.250999 0.000000 5.230332 8.216999 5.486855 7.478273 4.521021 4.876646 5.777527 4.175062 3.274981 2.179386 2.854856 6.281603 6.989103 7.193427 1.106829 6.212528 5.258603 6.504396 3.506406 2.772219 6.770699 8.253155 1.779773 0.000000 5.906136 7.535754 4.203740 6.385694 4.074638 4.886161 5.072839 4.618391 2.641347 2.177828 3.466448 6.299178 6.442644 6.953380 1.102711 5.166840 6.258691 5.049867 2.371264 3.799541 7.006873 8.046262 1.786109 1.786157 0.000000 6.949724 1.035528 3.583358 1.553512 3.934098 4.677616 2.483089 6.103631 4.978226 6.307792 6.793336 4.385922 1.951137 3.235077 7.490650 2.246149 8.376780 4.191752 4.939429 7.885957 5.352821 3.552932 8.167246 8.172030 7.309287 0.000000 2.130894 8.201992 7.896211 8.898096 5.172743 4.111166 6.502482 2.774815 5.174535 4.218004 2.855936 4.732493 6.866736 6.096892 4.977221 7.757624 1.107221 9.331967 6.191294 2.353610 4.353324 6.777075 5.109037 4.778101 6.023954 8.731952 0.000000 2.047910 8.241427 8.695056 9.353608 5.765471 4.442747 6.935402 3.330171 6.107726 5.364723 3.941928 4.593513 6.981811 5.937776 6.331088 8.323856 1.099808 10.174151 7.186324 3.653068 3.871379 6.394645 6.345937 6.340102 7.354357 8.927412 1.805546 0.000000 2.130987 8.205767 7.904242 8.903680 5.178711 4.115668 6.508205 2.778957 5.181383 4.224524 2.861306 4.735089 6.870893 6.099711 4.983423 7.764022 1.107220 9.340246 6.198473 2.356898 4.354102 6.778940 4.788649 5.108811 6.031471 8.736185 1.809495 1.805537 0.000000 8.474534 6.036442 2.054625 3.723189 4.896406 6.341030 4.504618 7.096379 4.313650 5.364465 6.698565 7.236338 5.736112 6.991751 5.431290 3.302714 9.441772 1.099113 3.264526 7.545086 8.296985 7.892178 6.090285 6.090993 4.533409 5.240492 9.431173 10.411978 9.441357 0.000000 8.633388 5.028292 2.133444 2.634299 4.940034 6.333721 4.114941 7.344194 4.821172 6.077643 7.245995 6.939246 5.047640 6.410222 6.486601 2.727731 9.770036 1.102129 3.968994 8.206717 8.023438 7.163871 7.059047 7.286521 5.750933 4.127218 9.943085 10.645557 9.785635 1.818260 0.000000 8.634196 5.019881 2.133547 2.626713 4.940612 6.333431 4.111856 7.346059 4.825981 6.084055 7.250723 6.936254 5.041794 6.404865 6.496169 2.723811 9.771527 1.102074 3.975869 8.212608 8.020430 7.157045 7.292138 7.074007 5.761123 4.118823 9.780757 10.645359 9.952925 1.818302 1.797217 0.000000 C14H14O4 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 0 0 232.1473999999999 AuxInfo=1/0/N:15,17,18,12,14,9,11,10,6,5,13,8,7,16,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OOOO1C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s5;s9;s8s10;s6;s2s7;s12s13;s10;s3s4s7;s1;s3;s9;s11;s12;s14;s15;s15;s15;s2;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6318056 0.3015227 0.2049192 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= 9316 NPrTT= 48006 LenC2= 8365 LenP2D= 27385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.447135046441 -841.545750736801 -0.098615690360 -841.631469329679 -0.085718592878 -840.977666980745 0.653802348933 -841.684125239260 -0.706458258515 -841.738211074794 -0.054085835533 -841.743839250995 -0.005628176201 -841.744353494278 -0.000514243283 -841.744376479397 -0.000022985119 -841.744387448227 -0.000010968830 -841.744577840551 -0.000190392323 -841.744577949038 -0.000000108487 -841.744578080439 -0.000000131401 -841.744578238537 -0.000000158098 -841.744578256326 -0.000000017789 -841.744578257813 -0.000000001487 -841.744578258035 -0.000000000222 -841.744578258104 -0.000000000069 -841.744578258085 0.000000000019 -841.744578258 19 8.377539830483e+02 -4.530567555689e+03 1.568775810264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811796. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 7.29D+02 1.77D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 2.31D+02 3.11D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 1.61D+00 1.12D-01. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 5.71D-04 2.45D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 7.90D-08 3.46D-05. 16 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 1.37D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 2.99D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.395 9.503 214.240 -0.011 0.017 79.788 501.152 47.139 462.793 -0.066 -0.013 123.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2012.200S 2017-07-16T20:49:49.000+02:00 -18.81743 -18.79913 -18.77473 -18.76897 -10.03858 -9.97925 -9.96859 -9.95707 -9.95680 -9.92908 -9.92805 -9.91903 -9.91595 -9.91373 -9.90477 -9.90246 -9.89381 -9.88879 -1.01951 -0.97521 -0.96865 -0.92820 -0.79670 -0.75309 -0.72024 -0.69563 -0.67461 -0.65730 -0.64613 -0.62304 -0.58096 -0.55638 -0.53992 -0.52303 -0.48841 -0.47917 -0.46537 -0.44294 -0.43899 -0.43117 -0.42117 -0.41893 -0.41049 -0.39764 -0.38695 -0.38064 -0.37907 -0.37300 -0.36798 -0.34683 -0.34463 -0.33875 -0.33219 -0.32907 -0.32774 -0.30361 -0.29235 -0.28705 -0.27936 -0.26636 -0.26357 -0.23713 -0.23377 -0.19996 -0.18463 -0.09134 -0.03856 -0.03515 0.01622 0.03474 0.03709 0.05895 0.08326 0.08399 0.09614 0.10304 0.11014 0.12984 0.14105 0.14174 0.14951 0.15465 0.15933 0.16148 0.16822 0.16856 0.17069 0.18029 0.18597 0.19286 0.19819 0.21073 0.21589 0.22121 0.22514 0.23571 0.24502 0.24998 0.25175 0.26253 0.26823 0.26907 0.27430 0.28423 0.29027 0.29485 0.30307 0.30824 0.31879 0.32195 0.33157 0.33821 0.34998 0.36132 0.36226 0.36802 0.37025 0.38194 0.39596 0.40079 0.40106 0.41468 0.42076 0.42732 0.43505 0.43810 0.45249 0.45304 0.46501 0.47528 0.49693 0.50866 0.51768 0.52378 0.53826 0.55439 0.57791 0.59357 0.60428 0.63889 0.65327 0.66577 0.69030 0.69551 0.71508 0.73415 0.74096 0.75410 0.76687 0.79477 0.81257 0.81632 0.83066 0.83831 0.84916 0.87339 0.88124 0.89557 0.92453 0.94881 0.96821 0.99488 1.01234 1.03273 1.03850 1.04532 1.04560 1.06213 1.06611 1.06996 1.07849 1.09838 1.11368 1.12909 1.14053 1.16484 1.17504 1.19886 1.22986 1.25174 1.25776 1.28326 1.29794 1.37654 1.43863 1.48439 1.65892 1.76046 1.77103 1.80068 22.25153 22.48327 22.50465 22.50797 22.52598 22.58452 22.59336 22.62948 22.64323 22.70596 22.72588 22.74294 22.77545 22.81216 41.50605 41.54808 41.55536 41.55855 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 31 32 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277848 -0.394124 -0.293794 -0.364117 0.348816 0.183189 -0.034706 0.175997 -0.649638 0.538399 -0.563578 -0.379261 0.103388 -0.357857 -0.826542 0.234368 -0.529691 -0.491992 0.305362 0.244655 0.280689 0.259455 0.227222 0.227093 0.230114 0.389103 0.223164 0.245036 0.223138 0.229692 0.247021 0.247247 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.277848 -0.005021 -0.293794 -0.364117 0.348816 0.183189 -0.034706 0.175997 -0.344276 0.538399 -0.318922 -0.098572 0.103388 -0.098402 -0.142113 0.234368 0.161647 0.231968 0.00000 1.24669854e+00 1.50814453e+00 -2.14446271e-03 2.53395340e+02 9.50275481e+00 2.14240025e+02 -1.11174927e-02 1.73138817e-02 7.97881426e+01 -9.1324 -3.5069 0.0001 0.0004 0.0006 6.9121 34.3134 64.1292 72.1104 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 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|A|A|A|A|A|A 34.2126 64.1276 72.1004 100.1691 112.2989 123.0842 139.4882 151.8945 176.8355 187.9512 190.5046 225.6886 262.6270 292.4585 301.8906 324.3741 334.7497 376.9230 415.3839 428.7099 456.8281 477.9529 505.8570 544.5247 572.3929 576.3296 613.0291 651.3042 699.9596 727.3063 729.0939 774.1371 793.2629 829.8926 844.5992 853.4409 908.4396 909.5006 919.9207 939.4236 995.3591 999.6824 1011.8005 1041.1494 1050.1627 1098.1895 1110.7669 1114.1334 1142.1515 1148.2784 1159.9917 1180.6370 1226.8546 1240.2799 1257.6208 1286.1064 1330.9938 1349.0561 1395.9606 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