Gaussian 09 GINC-KIMIK2021 CBGUSER 000185790 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,7,14,10,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:31OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s2s5s7;s8;s5;s8s11;s6;s10;s13s14;s10;s14;s16;s17s18;s4;s7;s7;s11;s12;s13;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17796.inp" -scrdir="/scratch/" chk=000185790.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000185790 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 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 R34 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 4 27 9 4 5 6 7 20 9 11 8 13 9 21 22 10 12 14 16 12 23 24 15 25 15 17 26 18 28 19 29 19 30 31 1.4328 0.9779 1.2031 1.521 1.3978 1.4071 1.5457 1.1125 1.4895 1.4016 1.4241 1.4473 1.5308 1.107 1.1023 1.4597 1.419 1.4154 1.4202 1.3869 1.091 1.092 1.3548 1.0938 1.4492 1.42 1.0898 1.3817 1.0916 1.3814 1.0892 1.4136 1.0889 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 4 4 4 5 1 1 1 3 3 7 3 3 9 3 3 8 4 4 4 9 9 21 6 6 10 2 2 5 8 8 14 5 5 12 8 8 11 6 6 15 10 10 15 13 13 14 10 10 18 14 14 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 27 5 6 6 3 7 20 7 20 20 9 11 11 8 13 13 9 21 22 21 22 22 10 12 12 5 7 7 14 16 16 12 23 23 11 24 24 15 25 25 15 17 17 14 26 26 18 28 28 19 29 29 19 30 30 18 31 31 110.74 110.6551 128.2157 121.1106 107.2407 112.6848 107.8463 104.9571 111.8241 112.22 110.6637 121.1622 128.1688 117.9797 121.8886 120.127 106.2965 111.4968 113.0515 109.2752 110.8086 105.9319 118.7045 119.6624 121.6331 128.01 125.1149 106.875 119.492 121.8102 118.6978 118.4931 119.8771 121.6298 121.5628 118.9304 119.5059 120.8088 117.2508 121.9197 119.9237 119.6889 120.3868 120.9149 121.2765 117.8073 120.8851 119.1178 119.9971 120.4601 119.1017 120.4382 120.1947 120.4862 119.3192 120.0733 120.5892 119.3374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 27 27 27 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 20 20 20 3 3 11 11 3 3 9 9 3 3 13 13 3 3 8 8 4 4 21 21 22 22 6 6 12 12 6 6 10 10 8 8 16 16 8 8 14 14 5 5 23 23 6 6 25 25 10 10 17 17 10 10 15 15 10 10 28 28 14 14 29 29 16 16 30 30 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 7 20 1 7 20 1 7 20 9 11 9 11 8 13 8 13 9 21 22 9 21 22 9 21 22 2 7 2 7 12 23 12 23 10 12 10 12 15 25 15 25 2 5 2 5 2 5 14 16 14 16 11 24 11 24 15 17 15 17 18 28 18 28 8 24 8 24 14 26 14 26 13 26 13 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 -165.7555 -50.7558 73.6581 126.9956 6.938 -114.9747 -54.5813 -174.6389 63.4484 -3.7086 177.0669 177.7385 -1.486 -176.2342 4.5507 2.0423 -177.1727 -123.6893 -4.6912 114.5319 -7.319 111.679 -129.0979 114.3352 -126.6668 -7.4437 178.7058 -1.1729 -2.1383 177.983 0.0323 -179.938 -179.0447 0.985 178.8083 -1.2126 -1.9623 178.0168 -179.231 2.3938 1.5705 -176.8048 -174.4938 5.3893 65.0619 -115.0549 -51.2968 128.5864 0.9595 -178.9691 -179.0192 1.0522 -0.1917 -179.8537 179.7868 0.1248 0.4568 -179.8228 -179.6124 0.108 179.8222 -0.1685 -0.1069 179.9024 0.7929 -179.547 -179.2374 0.4227 -0.1134 -179.6856 178.1849 -1.3873 -0.899 178.6876 179.3826 -1.0308 -0.0416 -179.9972 179.6775 -0.2781 0.0375 -179.9825 -179.9718 0.0082 -0.0293 -179.9912 179.9257 -0.0362 0.0317 179.9941 -179.9486 0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8618 LenP2D= 28825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.70D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00770 0.01003 0.01318 0.01544 0.01578 0.01667 0.01690 0.01739 0.01765 0.01803 0.01982 0.01986 0.02008 0.02037 0.02039 0.02075 0.02079 0.02113 0.02147 0.02170 0.02214 0.02261 0.02602 0.04116 0.04647 0.05481 0.05894 0.07278 0.08312 0.09746 0.14139 0.14917 0.15986 0.15992 0.16000 0.16000 0.16001 0.16002 0.16154 0.16692 0.21276 0.21994 0.22379 0.22662 0.22747 0.23656 0.24477 0.24562 0.24788 0.24978 0.25096 0.26195 0.27504 0.28481 0.29717 0.30792 0.32369 0.32950 0.33416 0.34418 0.34603 0.34697 0.34731 0.34849 0.34900 0.34922 0.34948 0.35536 0.36667 0.38011 0.39058 0.39690 0.39939 0.40696 0.42384 0.42539 0.43413 0.43878 0.44639 0.45222 0.47146 0.47218 0.48679 0.51510 0.52429 0.88772 RFO step: Lambda=-2.87687353D-07. 1 2 0.00075390 0.00000046 0.00000359 0.00000356 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 R34 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 A56 A57 A58 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.79470 1.87340 2.37928 2.88375 2.65568 2.69681 2.93748 2.10173 2.80516 2.68593 2.73691 2.73299 2.91877 2.09144 2.08525 2.76838 2.71462 2.72936 2.70317 2.63920 2.06813 2.06648 2.60931 2.06592 2.73053 2.70096 2.07190 2.64754 2.06707 2.64384 2.07176 2.69261 2.06998 2.06976 1.89353 1.93581 2.23560 2.11037 1.91258 1.98550 1.90075 1.82396 1.91271 1.92658 1.92979 2.11935 2.23403 2.06249 2.12548 2.09520 1.84802 1.90923 1.99862 1.88481 1.93251 1.88769 2.07624 2.07858 2.12835 2.22042 2.19608 1.86667 2.07983 2.14568 2.05767 2.06812 2.08932 2.12575 2.12743 2.08632 2.06944 2.10625 2.05946 2.11688 2.09111 2.09054 2.10152 2.11765 2.10141 2.06406 2.11905 2.09665 2.06748 2.11142 2.07115 2.10061 2.10103 2.09131 2.09084 2.08665 2.10207 2.09447 3.12705 -1.12185 1.03497 2.28888 0.15504 -1.90955 -0.91002 -3.04387 1.17472 -0.05569 3.08161 3.13848 -0.00740 -3.06890 0.06584 0.01028 -3.13817 -2.27361 -0.24653 1.87531 -0.18824 1.83883 -2.32251 1.86687 -2.38924 -0.26740 3.07649 -0.06970 -0.06046 3.07654 0.00087 -3.13873 3.13736 -0.00223 3.12874 -0.00691 -0.00612 3.14141 -3.12155 0.05631 0.01307 -3.09226 -2.98412 0.16199 1.25551 -1.88157 -0.80819 2.33792 -0.00476 3.13864 3.13071 -0.00907 0.00065 3.13925 -3.13482 0.00378 0.00911 -3.13816 -3.13420 0.00171 3.13799 -0.00466 -0.00181 3.13872 0.00246 -3.13617 -3.14117 0.00338 -0.00877 -3.13869 3.09535 -0.03457 -0.00241 3.12775 -3.13828 -0.00812 -0.00035 -3.14057 3.13552 -0.00470 0.00054 3.14158 -3.14001 0.00103 -0.00096 -3.14130 3.13924 -0.00110 0.00087 3.14122 -3.14017 0.00018 -0.00024 -0.00001 0.00021 -0.00001 -0.00004 0.00000 0.00005 0.00004 0.00006 -0.00001 0.00004 -0.00002 0.00005 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00003 0.00008 0.00000 0.00000 0.00004 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00006 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00008 0.00007 -0.00006 0.00006 -0.00001 0.00000 0.00005 0.00000 0.00007 -0.00001 0.00006 0.00004 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00005 0.00001 -0.00001 0.00005 -0.00001 -0.00005 0.00001 0.00002 0.00004 0.00000 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00001 0.00004 -0.00004 0.00029 0.00002 0.00010 -0.00001 -0.00023 -0.00019 0.00000 0.00008 -0.00007 0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00000 -0.00012 0.00005 0.00010 -0.00003 -0.00001 0.00003 -0.00009 0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00011 -0.00010 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00026 -0.00006 -0.00022 0.00023 0.00005 0.00039 0.00008 -0.00010 0.00024 -0.00003 -0.00006 0.00011 0.00007 0.00008 -0.00001 -0.00009 -0.00017 -0.00041 -0.00058 -0.00045 -0.00005 -0.00022 -0.00009 -0.00042 -0.00058 -0.00045 -0.00054 -0.00001 -0.00050 0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 0.00003 0.00004 0.00011 0.00006 -0.00001 -0.00002 -0.00009 0.00056 0.00004 0.00065 0.00013 0.00057 0.00005 0.00000 0.00000 -0.00008 -0.00007 0.00004 0.00007 0.00012 0.00015 -0.00005 -0.00003 -0.00006 -0.00003 0.00001 0.00004 0.00002 0.00005 -0.00006 -0.00008 -0.00005 -0.00008 -0.00003 -0.00006 0.00004 0.00002 0.00007 0.00009 0.00004 0.00007 0.00002 0.00003 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00073 -0.00010 0.00001 0.00003 -0.00005 -0.00003 0.00021 0.00015 0.00032 -0.00005 0.00004 0.00004 0.00018 0.00004 -0.00003 0.00010 -0.00003 -0.00002 0.00007 0.00017 -0.00001 0.00001 0.00002 0.00005 0.00013 0.00008 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00007 0.00001 0.00000 0.00023 0.00011 -0.00007 -0.00005 0.00013 0.00046 0.00035 -0.00022 -0.00053 -0.00024 0.00007 0.00006 -0.00013 0.00005 -0.00018 0.00012 0.00015 0.00018 -0.00019 -0.00004 -0.00002 -0.00007 -0.00010 -0.00002 0.00012 -0.00004 0.00031 -0.00027 0.00001 -0.00004 0.00003 -0.00002 0.00008 -0.00006 -0.00004 0.00013 -0.00009 -0.00005 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-0.00006 -0.00020 -0.00026 -0.00025 -0.00031 0.00005 -0.00007 0.00010 -0.00003 0.00029 0.00060 0.00011 0.00042 0.00015 0.00046 0.00024 0.00027 0.00030 0.00033 0.00015 0.00047 0.00009 0.00040 -0.00008 -0.00006 -0.00011 -0.00009 0.00003 0.00012 0.00006 0.00016 -0.00005 -0.00037 0.00007 -0.00024 0.00006 -0.00005 0.00019 0.00008 -0.00007 0.00004 -0.00009 0.00002 0.00006 0.00005 0.00008 0.00007 0.00001 0.00005 -0.00008 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00006 -0.00009 -0.00010 2.79391 1.87337 2.37937 2.88385 2.65557 2.69684 2.93769 2.10188 2.80553 2.68588 2.73702 2.73302 2.91901 2.09152 2.08522 2.76847 2.71461 2.72936 2.70325 2.63942 2.06812 2.06648 2.60938 2.06597 2.73060 2.70105 2.07192 2.64760 2.06706 2.64390 2.07178 2.69269 2.07002 2.06978 1.89370 1.93592 2.23557 2.11027 1.91300 1.98598 1.90120 1.82374 1.91194 1.92614 1.92986 2.11949 2.23383 2.06255 2.12528 2.09534 1.84814 1.90940 1.99843 1.88465 1.93254 1.88772 2.07612 2.07856 2.12849 2.22031 2.19646 1.86640 2.07984 2.14565 2.05769 2.06807 2.08944 2.12567 2.12738 2.08656 2.06924 2.10619 2.05939 2.11702 2.09119 2.09057 2.10141 2.11760 2.10154 2.06399 2.11901 2.09673 2.06745 2.11141 2.07113 2.10065 2.10108 2.09135 2.09076 2.08662 2.10215 2.09441 3.12823 -1.12036 1.03656 2.29039 0.15588 -1.90771 -0.90885 -3.04336 1.17623 -0.05618 3.08111 3.13829 -0.00760 -3.06826 0.06653 0.01056 -3.13784 -2.27510 -0.24807 1.87382 -0.18910 1.83793 -2.32337 1.86478 -2.39138 -0.26949 3.07672 -0.06978 -0.06022 3.07646 0.00094 -3.13878 3.13743 -0.00229 3.12854 -0.00717 -0.00637 3.14110 -3.12149 0.05624 0.01317 -3.09229 -2.98383 0.16259 1.25562 -1.88115 -0.80804 2.33838 -0.00453 3.13891 3.13101 -0.00874 0.00080 3.13972 -3.13473 0.00419 0.00903 -3.13822 -3.13432 0.00161 3.13801 -0.00454 -0.00175 3.13888 0.00240 -3.13654 -3.14110 0.00314 -0.00871 -3.13874 3.09554 -0.03449 -0.00248 3.12779 -3.13837 -0.00810 -0.00030 -3.14052 3.13560 -0.00462 0.00055 -3.14155 -3.14009 0.00099 -0.00094 -3.14127 3.13926 -0.00108 0.00082 3.14116 -3.14026 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000030 0.004368 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.975600e-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 R34 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 4 27 9 4 5 6 7 20 9 11 8 13 9 21 22 10 12 14 16 12 23 24 15 25 15 17 26 18 28 19 29 19 30 31 1.4789 0.9914 1.2591 1.526 1.4053 1.4271 1.5544 1.1122 1.4844 1.4213 1.4483 1.4462 1.5445 1.1067 1.1035 1.465 1.4365 1.4443 1.4305 1.3966 1.0944 1.0935 1.3808 1.0932 1.4449 1.4293 1.0964 1.401 1.0938 1.3991 1.0963 1.4249 1.0954 1.0953 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 4 4 4 5 1 1 1 3 3 7 3 3 9 3 3 8 4 4 4 9 9 21 6 6 10 2 2 5 8 8 14 5 5 12 8 8 11 6 6 15 10 10 15 13 13 14 10 10 18 14 14 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 27 5 6 6 3 7 20 7 20 20 9 11 11 8 13 13 9 21 22 21 22 22 10 12 12 5 7 7 14 16 16 12 23 23 11 24 24 15 25 25 15 17 17 14 26 26 18 28 28 19 29 29 19 30 30 18 31 31 108.4912 110.9138 128.0905 120.915 109.5828 113.7605 108.9048 104.505 109.59 110.385 110.5689 121.4299 128.0007 118.1718 121.781 120.046 105.8837 109.3908 114.5127 107.9919 110.7249 108.1565 118.96 119.0939 121.9452 127.2209 125.8261 106.9524 119.1656 122.9384 117.8959 118.4945 119.709 121.7964 121.8925 119.5373 118.5699 120.6794 117.9986 121.2886 119.8117 119.7792 120.4083 121.3325 120.402 118.2622 121.4128 120.1291 118.4581 120.9757 118.6681 120.3561 120.3802 119.8234 119.7964 119.5561 120.4396 120.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 27 27 27 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 20 20 20 3 3 11 11 3 3 9 9 3 3 13 13 3 3 8 8 4 4 21 21 22 22 6 6 12 12 6 6 10 10 8 8 16 16 8 8 14 14 5 5 23 23 6 6 25 25 10 10 17 17 10 10 15 15 10 10 28 28 14 14 29 29 16 16 30 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 7 20 1 7 20 1 7 20 9 11 9 11 8 13 8 13 9 21 22 9 21 22 9 21 22 2 7 2 7 12 23 12 23 10 12 10 12 15 25 15 25 2 5 2 5 2 5 14 16 14 16 11 24 11 24 15 17 15 17 18 28 18 28 8 24 8 24 14 26 14 26 13 26 13 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 179.1668 -64.2773 59.2993 131.1434 8.8831 -109.4093 -52.1406 -174.4009 67.3067 -3.1909 176.5634 179.8215 -0.4242 -175.8352 3.7722 0.5887 -179.8039 -130.2681 -14.1252 107.4472 -10.7855 105.3574 -133.0703 106.9636 -136.8935 -15.3211 176.2699 -3.9936 -3.4641 176.2725 0.0497 -179.8361 179.7578 -0.128 179.2636 -0.3959 -0.3509 179.9896 -178.8514 3.2264 0.7488 -177.1734 -170.9775 9.2812 71.9352 -107.8061 -46.3059 133.9528 -0.2728 179.8311 179.3765 -0.5196 0.0371 179.8657 -179.6118 0.2168 0.5221 -179.8035 -179.5765 0.0979 179.7935 -0.2672 -0.1039 179.8354 0.1408 -179.6895 -179.976 0.1938 -0.5028 -179.834 177.3504 -1.9808 -0.138 179.2071 -179.8103 -0.4652 -0.0203 -179.9417 179.6521 -0.2692 0.031 -180.0006 -179.9092 0.0591 -0.0547 -179.9831 179.8653 -0.063 0.0501 179.9787 -179.9183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,7,14,10,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:31OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s2s5s7;s8;s5;s8s11;s6;s10;s13s14;s10;s14;s16;s17s18;s4;s7;s7;s11;s12;s13;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.642932 0.000000 2.378719 3.536392 0.000000 1.432813 3.624033 1.521019 0.000000 3.418298 2.423461 1.397771 2.401488 0.000000 3.044996 4.813886 1.407103 2.634659 2.442574 0.000000 2.480009 2.430935 2.432349 1.545713 2.426028 3.811332 0.000000 4.382737 5.184216 2.426562 3.886694 2.798448 1.424088 4.804499 0.000000 3.528609 1.203109 2.375244 2.461784 1.489505 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4.282470 1.401017 2.440141 0.000000 7.880163 9.568476 6.562881 7.779355 7.164632 5.169236 8.995097 4.331725 8.630393 2.867189 6.616969 5.255224 4.924390 2.461417 3.778876 2.451991 1.399060 1.424869 0.000000 2.118941 4.259583 2.168822 1.112189 3.081899 3.029164 2.204013 4.319023 3.128702 5.437514 4.351843 4.821911 3.258700 5.528964 4.571225 6.748683 6.877800 7.864728 7.926051 0.000000 2.553513 2.892359 3.065672 2.187133 3.068733 4.384630 1.106742 5.397988 2.160214 6.751726 4.383434 5.363394 5.061111 7.174824 6.413346 7.898693 8.582436 9.169212 9.479155 3.016425 0.000000 3.233789 2.791281 3.309090 2.248836 3.274502 4.675672 1.103465 5.706990 2.193067 7.076574 4.615836 5.647739 5.342020 7.494888 6.710157 8.229743 8.908962 9.508094 9.816965 2.415434 1.789869 0.000000 5.655019 2.933843 3.448537 4.594433 2.181681 3.973850 4.330557 3.476583 2.885971 4.716313 1.094405 2.181492 5.420078 5.971326 6.235694 5.066208 7.198497 6.452918 7.409220 5.180448 4.830085 5.019458 0.000000 6.212698 5.227125 3.914069 5.421453 3.410249 3.478015 5.834749 2.192771 4.745812 2.766164 2.146405 1.093534 4.695216 4.199183 4.965710 2.667075 5.163414 4.012192 5.099285 5.891511 6.366200 6.651837 2.496393 0.000000 2.391472 6.185940 2.723053 2.762397 4.122847 2.184318 4.301748 3.482543 4.929227 3.974268 4.940678 4.668800 1.093238 3.462561 2.160947 5.403155 4.652830 6.208609 5.899558 2.783449 4.695486 4.951415 6.013805 5.630399 0.000000 4.817098 8.247058 4.661252 5.169874 5.902407 3.455662 6.684911 3.972971 7.033157 3.480947 6.233725 5.408847 2.154280 2.188653 1.096400 4.649700 2.700773 4.894955 4.096144 5.127060 7.088514 7.373227 7.314596 6.045083 2.503645 0.000000 0.991361 5.209780 3.311536 2.024822 4.285474 4.048265 2.757080 5.444313 4.121222 6.453312 5.612664 6.068555 3.895663 6.321443 5.151077 7.827480 7.598585 8.862526 8.766588 2.370477 2.645874 3.166489 6.432398 7.151906 3.049222 5.467159 0.000000 7.238886 7.142332 5.170983 6.678651 5.085264 4.224850 7.406968 2.790503 6.524060 2.193972 4.019896 2.683789 4.983008 3.462675 4.686318 1.093847 3.917024 2.149388 3.432885 7.042054 7.926372 8.249498 4.481669 1.985421 6.058901 5.622685 8.210927 0.000000 7.022202 9.746507 6.320800 7.201655 7.290781 4.913011 8.622531 4.685904 8.637499 3.471474 7.162348 5.978704 4.078744 2.179048 2.701597 3.919825 1.096328 3.439544 2.170164 7.220125 9.063033 9.380397 8.134806 6.205362 4.785831 2.443394 7.776928 5.013347 0.000000 8.932318 9.548924 7.170082 8.591265 7.361854 5.956580 9.546420 4.706923 8.836336 3.457896 6.430465 5.050439 6.212760 3.932950 5.377849 2.165448 3.430788 1.095385 2.186614 8.845708 10.048528 10.389259 6.947501 4.451892 7.287569 5.972217 9.886890 2.467045 4.343842 0.000000 8.868380 10.662456 7.639747 8.823578 8.259816 6.236153 10.068318 5.426995 9.724769 3.962424 7.697360 6.326447 5.893455 3.455666 4.662555 3.441164 2.170173 2.188763 1.095270 8.940294 10.542773 10.883271 8.465649 6.108032 6.817545 4.792707 9.733019 4.329203 2.508011 2.516893 0.000000 0.9118937 0.2342044 0.1882719 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8585 LenP2D= 28666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.78D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.144667956866 -804.239308827891 -0.094640871024 -804.340545096497 -0.101236268606 -802.280775891639 2.059769204858 -804.167193136439 -1.886417244801 -804.407358130508 -0.240164994069 -804.418883807517 -0.011525677009 -804.419890740107 -0.001006932590 -804.420069682335 -0.000178942228 -804.420074555300 -0.000004872965 -804.420331345240 -0.000256789941 -804.420330877164 0.000000468076 -804.420331893115 -0.000001015951 -804.420332004156 -0.000000111041 -804.420332031932 -0.000000027776 -804.420332033727 -0.000000001795 -804.420332033830 -0.000000000103 -804.420332033869 -0.000000000039 -804.420332033852 0.000000000018 -804.420332034 19 8.013325564806e+02 -4.471882307353e+03 1.567090960472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.39360305e-01 -9.88384249e-01 3.30932111e-01 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 8 8 6 6 6 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 0.011650570 -0.016585900 -0.021153123 -0.053881454 0.065845265 -0.003407919 -0.012673717 0.000800351 0.005558868 -0.001204504 0.005191529 0.006465763 -0.007524023 -0.006804285 0.000745645 0.002301818 -0.012099193 -0.000010817 -0.004117907 -0.008303304 0.005594021 0.010573276 0.001637250 -0.000639532 0.049963621 -0.053940841 0.004122218 -0.008900403 0.011618071 -0.000612671 -0.001435357 0.013318580 -0.001504012 0.004670540 0.007987833 -0.000463518 -0.024086424 -0.000675838 0.002665323 0.000725646 -0.016789900 0.000895336 0.021887951 0.001660920 -0.000616843 -0.010116097 0.005744337 -0.000200357 -0.003379395 -0.008610452 0.000475968 0.010327072 0.005303585 -0.000609210 0.012279155 0.003528277 -0.000487089 -0.000851871 0.005256675 0.002750275 0.002686541 0.000831303 -0.001540896 -0.000694089 0.002116600 0.002311629 -0.001033158 0.002478567 -0.000283184 -0.001820096 0.001683387 -0.000056089 0.000820642 -0.000305140 -0.000332142 0.001418315 -0.004163386 0.000152608 -0.007853874 -0.006912162 0.000340873 0.002467740 0.001778040 -0.000063002 0.001355174 -0.004436641 0.000194280 0.002229192 0.003883773 -0.000253203 0.004215117 -0.001037300 -0.000039201 0.065845265 0.013482718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.431368036646 -804.431380658046 -0.000012621399 -804.431378121679 0.000002536367 -804.431381368068 -0.000003246389 -804.431381510182 -0.000000142114 -804.431381512514 -0.000000002332 -804.431381514962 -0.000000002447 -804.431381515096 -0.000000000135 -804.431381515111 -0.000000000015 -804.431381515 9 8.004399058392e+02 -4.442115292552e+03 1.552723864239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 V V V V V V -18.775246 -18.754811 -9.989625 -9.975500 -9.934532 -9.930684 -9.930042 -9.929261 -9.926494 -9.920139 -9.919369 -9.919015 -9.916443 -9.916161 -9.915771 -9.914696 -9.914182 -9.912130 -9.910460 -0.949253 -0.941604 -0.817236 -0.793225 -0.755312 -0.739439 -0.703533 -0.695167 -0.663851 -0.654844 -0.619166 -0.578615 -0.573069 -0.564499 -0.523325 -0.518042 -0.482268 -0.476331 -0.459399 -0.457567 -0.438983 -0.429003 -0.409250 -0.400432 -0.395516 -0.392394 -0.382451 -0.373254 -0.368715 -0.363703 -0.353378 -0.351953 -0.342262 -0.337595 -0.327978 -0.313324 -0.308927 -0.299712 -0.288499 -0.283631 -0.264333 -0.248761 -0.238173 -0.216639 -0.203875 -0.200544 -0.099454 -0.081377 -0.053833 -0.035945 -0.003544 0.029116 0.035226 0.077945 0.082404 0.087141 0.099973 0.106859 0.112930 0.123328 0.126161 0.128976 0.130486 0.142056 0.150206 0.154682 0.164041 0.174040 0.182387 0.190837 0.203262 0.211792 0.214920 0.220588 0.226798 0.230792 0.236150 0.245093 0.253496 0.265342 0.268575 0.273270 0.289407 0.290313 0.297046 0.300557 0.307027 0.314943 0.317570 0.326357 0.328273 0.335178 0.337920 0.347761 0.351473 0.354475 0.361112 0.364064 0.375828 0.379196 0.383147 0.386257 0.389705 0.391550 0.399905 0.404797 0.410659 0.420157 0.429244 0.435594 0.441104 0.450193 0.465399 0.472721 0.475065 0.488082 0.497371 0.511572 0.522924 0.524644 0.533413 0.558290 0.568151 0.575434 0.585473 0.591961 0.608683 0.613084 0.626536 0.648033 0.655164 0.663384 0.688427 0.694414 0.710174 0.729885 0.764373 0.772998 0.796275 0.819538 0.836212 0.841079 0.870037 0.878317 0.892193 0.896139 0.932525 0.943982 0.950194 0.957930 0.971954 0.990503 1.003328 1.012723 1.021875 1.034002 1.039805 1.083511 1.101564 1.132481 1.137574 1.146651 1.173993 1.200062 1.204980 1.246282 1.258993 1.288599 1.307519 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85943 0.94685 0.92310 1.19328 1.04648 1.18855 0.43095 0.29090 0.43957 1.13254 0.85914 0.97815 0.85803 1.22464 1.17536 0.96528 0.34118 0.30818 0.34972 1.17437 0.81362 0.75430 0.45742 0.92158 0.91565 0.74960 -0.10780 -0.07330 0.21423 1.17443 0.81401 0.73649 0.61017 0.88774 0.81188 0.85059 0.10208 0.11302 0.12081 1.17433 0.81374 0.75214 0.47983 0.90857 0.92975 0.78391 -0.04146 -0.18546 0.23731 1.17432 0.81374 0.75019 0.49232 0.91669 0.91953 0.77761 -0.14870 -0.16402 0.21058 1.17425 0.81411 0.72398 0.65546 0.89048 0.86393 0.93478 0.12640 0.12360 0.25187 1.17436 0.81372 0.75197 0.48409 0.91484 0.91824 0.76166 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0.21042 0.51549 0.24724 0.48852 0.16492 0.51920 0.25770 0.51616 0.23941 0.51578 0.25366 0.51574 0.25226 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 O O C C C 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 -0.451503 -0.192222 0.180325 -0.221229 0.147339 0.257742 -0.558861 0.273414 -0.021989 0.172511 -0.446150 -0.403572 -0.417821 0.429751 -0.491945 -0.348045 -0.438044 -0.257580 -0.246613 0.231845 0.262797 0.245610 0.273183 0.229398 0.277756 0.237262 0.346564 0.223100 0.244424 0.230552 0.232001 0.00000 9.59604930e-01 -1.10102927e+00 3.95818501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4391 -2.7985 1.0061 3.8462 -104.6823 -97.2980 -114.7296 19.1144 -2.2398 -4.3182 0.8877 8.2720 -9.1596 19.1144 -2.2398 -4.3182 118.7722 -13.5820 -5.0615 18.5666 -92.9520 -5.3380 -17.0624 2.3061 -0.5146 5.5624 -5555.1014 -1318.2831 -163.1910 433.2034 56.7963 108.5140 -13.7731 49.1918 -2.0838 -1121.0461 -1017.0063 -302.2413 -28.3460 18.2166 -6.8685 0 -804.4313815 9.433E-9 6.241E-5 0.6599555,6.1500066,-6.809962,14.2111134,-1.6652201,-3.2104918 C01 [X(C17H12O2)] 0.9596049 -1.1010293 0.3958185 @ 0.000016219 0.000148793 0.000184047 -0.000109363 0.000182760 -0.000006051 -0.000069348 0.000036735 0.000024666 0.000039208 -0.000298864 -0.000274621 0.000128173 -0.000070003 -0.000021845 0.000037198 -0.000021493 0.000000767 -0.000006898 -0.000027093 0.000021421 0.000004147 0.000051943 0.000000943 0.000009622 -0.000112145 0.000019318 -0.000001170 -0.000015793 0.000007488 -0.000115745 0.000031355 0.000017803 0.000086247 -0.000025220 0.000008488 -0.000074686 0.000014958 -0.000018024 -0.000023865 0.000002044 0.000001768 0.000045790 -0.000014024 -0.000000655 -0.000031634 0.000026724 -0.000001293 0.000007939 -0.000015566 0.000001922 0.000002876 0.000009747 -0.000001235 0.000030384 -0.000002693 0.000003513 0.000023902 0.000052151 0.000063793 -0.000011537 0.000022176 -0.000021774 0.000018196 -0.000007459 0.000003244 0.000005220 0.000000228 -0.000001142 -0.000028181 0.000012855 -0.000013669 -0.000013247 -0.000012749 0.000003318 0.000009386 -0.000002158 0.000001406 -0.000009435 0.000018797 -0.000009987 0.000015070 0.000001147 0.000003803 0.000001155 -0.000006617 0.000000969 0.000008770 0.000010403 0.000002552 0.000005608 0.000009060 -0.000000933 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,7,14,10,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:31OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s2s5s7;s8;s5;s8s11;s6;s10;s13s14;s10;s14;s16;s17s18;s4;s7;s7;s11;s12;s13;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000185790 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,7,14,10,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:31OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s2s5s7;s8;s5;s8s11;s6;s10;s13s14;s10;s14;s16;s17s18;s4;s7;s7;s11;s12;s13;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29313.inp" -scrdir="/scratch/" chk=000185790-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185790 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 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| 0.000297 0.000065 0.013772 0.003176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.986686e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.5201162031 214 504 214 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 31 31 31 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 0 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,7,14,10,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:31OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s2s5s7;s8;s5;s8s11;s6;s10;s13s14;s10;s14;s16;s17s18;s4;s7;s7;s11;s12;s13;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821478 0.000000 2.455334 3.588224 0.000000 1.478893 3.690490 1.526013 0.000000 3.526878 2.459635 1.405325 2.415512 0.000000 3.115130 4.877734 1.427088 2.655605 2.464196 0.000000 2.540852 2.499481 2.435834 1.554449 2.434375 3.834935 0.000000 4.487560 5.247242 2.466942 3.930341 2.833791 1.448313 4.847378 0.000000 3.641280 1.259059 2.375772 2.473082 1.484425 3.729547 1.544548 4.306443 0.000000 5.506477 6.704922 3.803577 5.160651 4.298669 2.509662 6.230602 1.464963 5.769082 0.000000 4.776408 3.123957 2.465417 3.767879 1.421336 2.879714 3.825576 2.476686 2.611835 3.820852 0.000000 5.138046 4.500228 2.820575 4.330281 2.421718 2.486857 4.809413 1.436513 3.841295 2.537053 1.396603 0.000000 3.077053 6.098409 2.510416 3.131340 3.795030 1.446236 4.594860 2.507334 4.879403 2.881936 4.325891 3.811571 0.000000 5.449691 7.609838 4.296996 5.383794 5.151150 2.870113 6.688978 2.508872 6.540384 1.444315 4.985410 3.837897 2.463609 0.000000 4.370195 7.318956 3.766469 4.510860 4.920981 2.456825 5.962330 2.876728 6.137424 2.499784 5.161321 4.312475 1.380788 1.444932 0.000000 6.865438 7.483061 5.009840 6.449704 5.223875 3.841483 7.381073 2.543856 6.705346 1.430458 4.399480 3.002904 4.310713 2.462825 3.789434 0.000000 6.761956 9.006149 5.726236 6.782972 6.550834 4.299321 8.113203 3.817759 7.958142 2.485850 6.271907 5.021960 3.761575 1.429286 2.494263 2.823546 0.000000 7.919956 8.876836 6.254726 7.629719 6.586232 4.978163 8.665960 3.824464 8.070486 2.469439 5.800193 4.403698 5.140916 2.837567 4.282471 1.401017 2.440141 0.000000 7.880163 9.568476 6.562881 7.779355 7.164632 5.169236 8.995097 4.331725 8.630393 2.867190 6.616969 5.255224 4.924391 2.461418 3.778876 2.451991 1.399060 1.424869 0.000000 2.118942 4.259583 2.168822 1.112188 3.081899 3.029163 2.204014 4.319022 3.128702 5.437513 4.351843 4.821911 3.258699 5.528963 4.571224 6.748682 6.877799 7.864728 7.926050 0.000000 2.553512 2.892360 3.065672 2.187133 3.068733 4.384630 1.106743 5.397988 2.160215 6.751725 4.383434 5.363395 5.061111 7.174824 6.413345 7.898692 8.582435 9.169212 9.479155 3.016425 0.000000 3.233789 2.791281 3.309091 2.248837 3.274502 4.675672 1.103465 5.706990 2.193067 7.076575 4.615837 5.647739 5.342020 7.494888 6.710157 8.229744 8.908962 9.508095 9.816965 2.415435 1.789870 0.000000 5.655019 2.933843 3.448537 4.594434 2.181681 3.973850 4.330557 3.476583 2.885972 4.716312 1.094405 2.181491 5.420078 5.971326 6.235694 5.066208 7.198496 6.452918 7.409219 5.180448 4.830085 5.019459 0.000000 6.212698 5.227124 3.914069 5.421453 3.410249 3.478015 5.834748 2.192771 4.745812 2.766164 2.146405 1.093534 4.695216 4.199183 4.965710 2.667075 5.163413 4.012193 5.099285 5.891511 6.366200 6.651838 2.496393 0.000000 2.391473 6.185939 2.723053 2.762397 4.122847 2.184317 4.301748 3.482542 4.929227 3.974268 4.940678 4.668800 1.093238 3.462561 2.160946 5.403155 4.652829 6.208609 5.899558 2.783449 4.695486 4.951416 6.013805 5.630399 0.000000 4.817098 8.247058 4.661251 5.169874 5.902408 3.455662 6.684911 3.972971 7.033157 3.480948 6.233726 5.408847 2.154280 2.188653 1.096400 4.649700 2.700774 4.894955 4.096145 5.127059 7.088514 7.373227 7.314596 6.045084 2.503645 0.000000 0.991361 5.209780 3.311536 2.024822 4.285474 4.048265 2.757080 5.444314 4.121222 6.453313 5.612664 6.068555 3.895663 6.321443 5.151077 7.827480 7.598585 8.862527 8.766589 2.370477 2.645873 3.166490 6.432398 7.151906 3.049223 5.467159 0.000000 7.238886 7.142331 5.170982 6.678651 5.085265 4.224850 7.406968 2.790503 6.524061 2.193972 4.019896 2.683789 4.983008 3.462676 4.686318 1.093847 3.917023 2.149388 3.432885 7.042053 7.926372 8.249498 4.481669 1.985421 6.058901 5.622685 8.210927 0.000000 7.022202 9.746507 6.320800 7.201655 7.290781 4.913011 8.622531 4.685903 8.637499 3.471474 7.162348 5.978704 4.078744 2.179048 2.701597 3.919825 1.096328 3.439544 2.170164 7.220124 9.063032 9.380397 8.134806 6.205361 4.785831 2.443394 7.776929 5.013346 0.000000 8.932318 9.548923 7.170082 8.591265 7.361854 5.956581 9.546420 4.706924 8.836336 3.457896 6.430465 5.050439 6.212761 3.932950 5.377849 2.165448 3.430788 1.095384 2.186614 8.845707 10.048528 10.389259 6.947501 4.451892 7.287569 5.972217 9.886890 2.467045 4.343842 0.000000 8.868380 10.662455 7.639746 8.823578 8.259816 6.236153 10.068318 5.426995 9.724769 3.962424 7.697361 6.326447 5.893455 3.455666 4.662556 3.441164 2.170173 2.188763 1.095270 8.940293 10.542773 10.883271 8.465648 6.108032 6.817544 4.792707 9.733019 4.329202 2.508011 2.516893 0.000000 C17H12O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,7,14,10,8,6,5,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:31OO1C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s6;s2s5s7;s8;s5;s8s11;s6;s10;s13s14;s10;s14;s16;s17s18;s4;s7;s7;s11;s12;s13;s15;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9118936 0.2342045 0.1882719 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= 9591 NPrTT= 49890 LenC2= 8585 LenP2D= 28666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.78D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.167820865437 -804.253611585445 -0.085790720008 -804.320781378202 -0.067169792757 -802.972274596996 1.348506781207 -804.264922943109 -1.292648346113 -804.419657421868 -0.154734478759 -804.429486899812 -0.009829477944 -804.430924961143 -0.001438061331 -804.431147505460 -0.000222544318 -804.431159595317 -0.000012089857 -804.431378175576 -0.000218580259 -804.431377306881 0.000000868694 -804.431378739341 -0.000001432460 -804.431378756683 -0.000000017341 -804.431378813612 -0.000000056929 -804.431378820311 -0.000000006699 -804.431378820427 -0.000000000116 -804.431378820452 -0.000000000025 -804.431378820437 0.000000000014 -804.431378820 19 8.004398883019e+02 -4.442115165817e+03 1.552723782492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 1.09D+03 2.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 1.78D+02 1.48D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 1.16D+00 7.86D-02. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 7.01D-04 2.02D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 1.56D-07 3.04D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 2.08D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 5.18D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.39D-15 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.754 9.087 200.979 3.208 -5.380 80.323 683.612 51.640 460.708 8.175 -16.343 129.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2325.300S 2017-10-10T09:16:05.000+02:00 -18.77525 -18.75481 -9.98963 -9.97550 -9.93453 -9.93069 -9.93004 -9.92926 -9.92649 -9.92014 -9.91937 -9.91902 -9.91644 -9.91616 -9.91577 -9.91470 -9.91418 -9.91213 -9.91046 -0.94925 -0.94160 -0.81723 -0.79322 -0.75531 -0.73944 -0.70353 -0.69517 -0.66385 -0.65484 -0.61917 -0.57862 -0.57307 -0.56450 -0.52333 -0.51804 -0.48227 -0.47633 -0.45940 -0.45757 -0.43898 -0.42900 -0.40925 -0.40043 -0.39552 -0.39239 -0.38245 -0.37325 -0.36872 -0.36370 -0.35338 -0.35195 -0.34226 -0.33760 -0.32798 -0.31332 -0.30893 -0.29971 -0.28850 -0.28363 -0.26433 -0.24876 -0.23817 -0.21664 -0.20388 -0.20054 -0.09946 -0.08138 -0.05383 -0.03595 -0.00354 0.02912 0.03523 0.07794 0.08240 0.08714 0.09997 0.10686 0.11293 0.12333 0.12616 0.12898 0.13049 0.14206 0.15021 0.15468 0.16404 0.17404 0.18239 0.19083 0.20326 0.21179 0.21492 0.22058 0.22680 0.23079 0.23615 0.24509 0.25348 0.26534 0.26857 0.27326 0.28940 0.29030 0.29704 0.30056 0.30702 0.31494 0.31757 0.32636 0.32827 0.33518 0.33791 0.34776 0.35147 0.35448 0.36111 0.36406 0.37582 0.37920 0.38315 0.38625 0.38971 0.39155 0.39990 0.40479 0.41066 0.42016 0.42925 0.43559 0.44111 0.45020 0.46540 0.47272 0.47507 0.48809 0.49738 0.51157 0.52293 0.52464 0.53342 0.55829 0.56815 0.57544 0.58548 0.59197 0.60868 0.61308 0.62654 0.64803 0.65517 0.66339 0.68843 0.69442 0.71018 0.72988 0.76438 0.77300 0.79628 0.81954 0.83622 0.84108 0.87003 0.87832 0.89219 0.89614 0.93252 0.94398 0.95019 0.95793 0.97195 0.99049 1.00333 1.01272 1.02188 1.03401 1.03981 1.08350 1.10156 1.13247 1.13757 1.14664 1.17399 1.20004 1.20498 1.24628 1.25899 1.28860 1.30752 1.35631 1.41315 1.42493 1.45145 1.50142 1.68319 1.70025 22.24692 22.44577 22.50022 22.52617 22.56437 22.56946 22.58842 22.60979 22.64351 22.66439 22.67871 22.69065 22.74542 22.75149 22.77451 22.77884 22.82662 41.48829 41.55280 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 O O C C C 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 -0.451501 -0.192225 0.180323 -0.221231 0.147360 0.257683 -0.558889 0.273324 -0.021984 0.172486 -0.446152 -0.403523 -0.417758 0.429810 -0.491950 -0.348036 -0.438048 -0.257581 -0.246613 0.231850 0.262805 0.245612 0.273184 0.229398 0.277749 0.237260 0.346563 0.223103 0.244423 0.230553 0.232003 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 19 O O C C C C C C C C C C C C C C C C C -0.104938 -0.192225 0.180323 0.010619 0.147360 0.257683 -0.050472 0.273324 -0.021984 0.172486 -0.172968 -0.174124 -0.140010 0.429810 -0.254690 -0.124934 -0.193624 -0.027027 -0.014610 0.00000 9.35707639e-01 1.11120269e+00 -4.23611233e-01 3.39754404e+02 9.08699047e+00 2.00978686e+02 3.20845075e+00 -5.38040364e+00 8.03234659e+01 -9.4967 -6.4976 -4.1656 -0.0005 -0.0002 0.0004 54.4637 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