Gaussian 09 GINC-KIMIK2023 CBGUSER 000224163 EM64L-G09RevD.01 2-Dec-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 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,6,5,8,9,7,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:23OO1OO1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s5s6;s6s8;s1s2s7;s3s4s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24742.inp" -scrdir="/scratch/" chk=000224163.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 000224163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 8 12 12 13 23 13 7 8 10 14 9 10 11 15 9 12 16 11 17 13 18 19 20 21 22 1.462 1.4003 1.196 1.3749 0.9968 1.2082 1.5644 1.5705 1.5411 1.0931 1.5688 1.5544 1.5528 1.0985 1.5611 1.5269 1.1066 1.5511 1.096 1.5072 1.1185 1.0986 1.0989 1.1027 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 7 7 7 8 8 10 9 9 9 10 10 11 5 5 5 9 9 12 1 1 1 5 5 11 6 6 6 7 7 13 5 5 5 6 6 19 6 6 6 8 8 21 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 23 8 10 14 10 14 14 10 11 15 11 15 15 9 12 16 12 16 16 5 11 17 11 17 17 7 13 18 13 18 18 6 19 20 19 20 20 8 21 22 21 22 22 2 7 7 4 9 9 109.56 112.6192 98.6482 104.4161 115.3685 103.3018 115.844 116.9032 101.2492 107.7768 113.5251 101.6168 116.3686 114.7829 103.2425 103.3739 114.8712 109.0083 113.307 112.2046 105.0893 109.094 104.7532 103.4184 117.5357 116.3029 102.8258 110.5614 111.1086 114.0641 111.4416 106.9011 94.7444 113.7951 113.8093 113.7027 113.9574 106.7957 103.2706 113.1137 111.2371 111.2401 111.8209 106.2978 119.3673 108.5767 132.0558 119.658 111.5609 128.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 23 23 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 5 5 5 12 12 12 16 16 16 5 5 9 9 16 16 1 1 1 5 5 5 17 17 17 6 6 7 7 18 18 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 11 17 2 7 4 9 9 12 16 9 12 16 9 12 16 1 11 17 1 11 17 1 11 17 6 19 20 6 19 20 6 19 20 7 13 18 7 13 18 7 13 18 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 6 13 18 6 13 18 6 13 18 1 2 1 2 1 2 6 21 22 6 21 22 6 21 22 3 4 3 4 3 4 24.8834 -85.4617 149.3646 178.4731 -1.3858 1.2625 -177.4275 -78.7497 34.821 157.3941 27.4741 141.0448 -96.3821 157.1868 -89.2425 33.3307 -36.5094 77.861 -152.4865 -143.6505 -29.2802 100.3724 87.2148 -158.4148 -28.7623 -51.0672 -169.5859 67.7475 51.66 -66.8586 170.4747 -179.8583 61.623 -61.0436 -40.2866 81.8572 -159.6115 65.9363 -171.92 -53.3886 -165.771 -43.6273 74.904 55.5371 174.1304 -63.158 -55.4826 63.1107 -174.1778 179.0984 -62.3083 60.4032 -67.0937 53.262 172.8146 38.8715 159.2272 -81.2202 165.3373 -74.3069 45.2457 7.9388 -111.807 127.0317 -101.4756 138.7786 17.6174 132.8175 13.0718 -108.0895 -22.566 157.5996 86.7599 -93.0745 -146.8974 33.2682 105.4951 -16.1321 -134.8139 -5.9615 -127.5887 113.7294 -136.3595 102.0133 -16.6685 -143.2904 38.1697 -28.0023 153.4577 95.6469 -82.893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4654 LenP2D= 16766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.48D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00581 0.01020 0.01410 0.01496 0.02041 0.02251 0.02532 0.02904 0.03159 0.03313 0.03823 0.04080 0.04258 0.04608 0.04763 0.05136 0.05223 0.05348 0.05555 0.05614 0.05912 0.06105 0.06665 0.06767 0.07031 0.07400 0.07892 0.09000 0.09854 0.10457 0.11382 0.13034 0.15683 0.17986 0.18637 0.18928 0.21838 0.23282 0.24107 0.24580 0.24694 0.25466 0.25779 0.26573 0.27237 0.28785 0.29261 0.31081 0.32120 0.33136 0.33523 0.33768 0.33816 0.33915 0.34233 0.34424 0.34861 0.39346 0.48243 0.50556 0.86572 1.05298 RFO step: Lambda=-9.14402192D-09. 1 2 3 0.00257198 0.00001138 0.00000000 0.00000953 0.00000014 0.00000014 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 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 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 2.83716 2.68162 2.34121 2.64412 1.88180 2.36343 2.95058 2.95693 2.92251 2.07775 2.94392 2.94237 2.94251 2.07713 3.00907 2.89939 2.07468 2.95340 2.07591 2.87903 2.09329 2.08646 2.08385 2.08570 2.08721 1.88833 1.91298 1.71547 1.83138 1.99899 1.81024 2.00372 2.06174 1.76920 1.89521 1.97533 1.76170 2.02820 2.00811 1.78553 1.82384 2.03180 1.93124 1.95636 1.92669 1.84210 1.94325 1.84028 1.80181 2.02850 2.00375 1.79733 1.95374 1.96158 1.97348 1.92769 1.85287 1.65529 1.97298 1.98261 1.96908 1.98059 1.89661 1.80064 1.99641 1.91853 1.93469 1.92952 1.88364 2.13259 1.88649 2.26403 2.12940 1.94464 2.20883 0.43512 -1.50805 2.59148 3.11610 -0.01448 0.02268 -3.09319 -1.38539 0.62907 2.75880 0.47639 2.49084 -1.66261 2.76542 -1.50331 0.62642 -0.64735 1.39409 -2.67939 -2.52659 -0.48515 1.72455 1.48157 -2.76018 -0.55048 -0.89351 -2.94117 1.17035 0.89776 -1.14991 2.96161 3.13754 1.08987 -1.08179 -0.70661 1.41857 -2.78116 1.13946 -3.01855 -0.93509 -2.89134 -0.76617 1.31729 0.97208 3.02293 -1.09340 -0.97773 1.07312 -3.04321 3.12097 -1.11137 1.05548 -1.14600 0.95697 3.07900 0.70526 2.80823 -1.35293 2.90324 -1.27698 0.84505 0.14281 -1.96895 2.24083 -1.79201 2.37942 0.30601 2.33222 0.22045 -1.85295 -0.41015 2.74356 1.49978 -1.62969 -2.60747 0.54625 1.83237 -0.31226 -2.40034 -0.13631 -2.28094 1.91416 -2.36165 1.77690 -0.31118 -2.92107 0.24768 -0.90047 2.26828 1.21578 -1.89866 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 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0.00013 0.00004 0.00004 0.00006 0.00007 0.00003 0.00004 0.00005 -0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00013 -0.00006 -0.00001 -0.00014 -0.00005 0.00000 -0.00013 0.00012 -0.00071 0.00022 0.00018 -0.00065 0.00028 0.00021 -0.00062 0.00031 0.00000 -0.00007 -0.00011 0.00003 -0.00004 -0.00008 0.00016 0.00009 0.00004 -0.00011 -0.00013 -0.00009 -0.00001 -0.00002 0.00002 -0.00025 -0.00026 -0.00022 -0.00015 -0.00006 0.00024 -0.00013 -0.00005 0.00026 -0.00013 -0.00004 0.00026 -0.00019 -0.00028 -0.00026 -0.00036 -0.00014 -0.00024 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00888 -0.00924 -0.00925 -0.00961 -0.00984 -0.01019 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 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0.00026 0.00021 -0.00064 0.00032 0.00023 -0.00062 0.00035 0.00000 -0.00008 -0.00012 0.00003 -0.00005 -0.00008 0.00014 0.00007 0.00003 -0.00009 -0.00010 -0.00005 0.00002 0.00001 0.00006 -0.00020 -0.00021 -0.00017 -0.00019 -0.00011 0.00020 -0.00017 -0.00009 0.00022 -0.00016 -0.00009 0.00022 -0.00021 -0.00031 -0.00029 -0.00039 -0.00017 -0.00027 -0.00002 -0.00003 -0.00002 -0.00006 -0.00007 -0.00006 -0.00002 -0.00003 -0.00002 -0.00890 -0.00923 -0.00928 -0.00960 -0.00988 -0.01020 2.83718 2.68162 2.34120 2.64409 1.88180 2.36346 2.95052 2.95696 2.92249 2.07776 2.94372 2.94234 2.94254 2.07713 3.00945 2.89945 2.07473 2.95338 2.07592 2.87894 2.09321 2.08647 2.08380 2.08571 2.08720 1.88835 1.91311 1.71545 1.83139 1.99895 1.81027 2.00369 2.06177 1.76931 1.89513 1.97547 1.76174 2.02801 2.00809 1.78546 1.82386 2.03180 1.93122 1.95650 1.92662 1.84213 1.94327 1.84027 1.80182 2.02847 2.00374 1.79730 1.95405 1.96204 1.97265 1.92742 1.85320 1.65530 1.97291 1.98273 1.96905 1.98050 1.89666 1.80062 1.99644 1.91855 1.93469 1.92949 1.88365 2.13263 1.88644 2.26405 2.12950 1.94403 2.20933 0.43493 -1.50828 2.59125 3.11642 -0.01424 0.02210 -3.09408 -1.38526 0.62916 2.75880 0.47655 2.49096 -1.66257 2.76561 -1.50316 0.62649 -0.64729 1.39419 -2.67932 -2.52654 -0.48507 1.72461 1.48156 -2.76016 -0.55048 -0.89358 -2.94120 1.17021 0.89768 -1.14994 2.96147 3.13748 1.08987 -1.08191 -0.70646 1.41787 -2.78089 1.13967 -3.01919 -0.93477 -2.89111 -0.76679 1.31764 0.97207 3.02284 -1.09352 -0.97769 1.07307 -3.04329 3.12111 -1.11131 1.05552 -1.14608 0.95688 3.07895 0.70528 2.80824 -1.35287 2.90304 -1.27719 0.84488 0.14263 -1.96906 2.24103 -1.79217 2.37932 0.30623 2.33205 0.22037 -1.85273 -0.41037 2.74325 1.49949 -1.63008 -2.60764 0.54598 1.83235 -0.31229 -2.40036 -0.13636 -2.28101 1.91410 -2.36167 1.77687 -0.31121 -2.92997 0.23846 -0.90975 2.25868 1.20590 -1.90886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.021734 0.002572 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.673283e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 8 12 12 13 23 13 7 8 10 14 9 10 11 15 9 12 16 11 17 13 18 19 20 21 22 1.5014 1.4191 1.2389 1.3992 0.9958 1.2507 1.5614 1.5647 1.5465 1.0995 1.5579 1.557 1.5571 1.0992 1.5923 1.5343 1.0979 1.5629 1.0985 1.5235 1.1077 1.1041 1.1027 1.1037 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 7 7 7 8 8 10 9 9 9 10 10 11 5 5 5 9 9 12 1 1 1 5 5 11 6 6 6 7 7 13 5 5 5 6 6 19 6 6 6 8 8 21 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 23 8 10 14 10 14 14 10 11 15 11 15 15 9 12 16 12 16 16 5 11 17 11 17 17 7 13 18 13 18 18 6 19 20 19 20 20 8 21 22 21 22 22 2 7 7 4 9 9 108.1931 109.6056 98.2893 104.9305 114.5334 103.719 114.8047 118.1287 101.368 108.5874 113.1779 100.938 116.2075 115.0563 102.3031 104.4986 116.4138 110.6517 112.0912 110.3913 105.5448 111.3402 105.4402 103.236 116.2243 114.8063 102.9796 111.9409 112.3902 113.0719 110.4487 106.1614 94.8412 113.0433 113.595 112.82 113.4797 108.6676 103.169 114.3859 109.9236 110.8499 110.5535 107.9246 122.1887 108.0882 129.7195 122.0054 111.4196 126.5564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 23 23 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 5 5 5 12 12 12 16 16 16 5 5 9 9 16 16 1 1 1 5 5 5 17 17 17 6 6 7 7 18 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 8 8 8 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 11 17 2 7 4 9 9 12 16 9 12 16 9 12 16 1 11 17 1 11 17 1 11 17 6 19 20 6 19 20 6 19 20 7 13 18 7 13 18 7 13 18 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 6 13 18 6 13 18 6 13 18 1 2 1 2 1 2 6 21 22 6 21 22 6 21 22 3 4 3 4 3 24.9304 -86.405 148.4806 178.5391 -0.8296 1.2996 -177.2265 -79.3767 36.0431 158.0678 27.295 142.7148 -95.2605 158.4468 -86.1334 35.8913 -37.0902 79.8755 -153.5179 -144.763 -27.7973 98.8093 84.8875 -158.1468 -31.5402 -51.1941 -168.5169 67.0561 51.4378 -65.8849 169.688 179.7679 62.4452 -61.9818 -40.4856 81.2779 -159.3486 65.2863 -172.9502 -53.5768 -165.6616 -43.8981 75.4753 55.696 173.2009 -62.6474 -56.0196 61.4853 -174.3631 178.8182 -63.6769 60.4747 -65.6607 54.8305 176.4137 40.4083 160.8995 -77.5173 166.3435 -73.1653 48.4179 8.1826 -112.8125 128.3901 -102.6743 136.3305 17.5331 133.6261 12.631 -106.1664 -23.5001 157.1945 85.9309 -93.3746 -149.3968 31.2978 104.987 -17.8913 -137.5296 -7.8099 -130.6882 109.6736 -135.3128 101.8088 -17.8294 -167.3648 14.1911 -51.5933 129.9626 69.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:10,11,6,5,8,9,7,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:23OO1OO1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s5s6;s6s8;s1s2s7;s3s4s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243703 0.000000 4.991381 4.264351 0.000000 5.588170 5.531376 2.234735 0.000000 2.408131 3.583345 3.896041 4.390043 0.000000 3.316720 4.387578 3.657248 2.965079 2.277581 0.000000 2.378009 2.491741 2.732381 3.705881 1.564427 2.446527 0.000000 1.461978 3.462290 4.939320 5.139006 1.570454 2.433730 2.377524 0.000000 3.142782 3.339770 2.384390 2.451904 2.450201 1.568770 1.561132 2.908087 0.000000 3.601067 4.784761 3.845564 3.598663 1.541078 1.554410 2.454138 2.440271 2.414254 0.000000 2.455012 4.136915 4.861593 4.417253 2.450100 1.552799 2.894341 1.551148 2.521842 2.408203 0.000000 1.400346 1.196038 3.871631 4.883150 2.425713 3.330910 1.526948 2.338627 2.514263 3.630275 3.086838 0.000000 4.592058 4.387342 1.374926 1.208171 3.491668 2.528574 2.574453 4.306592 1.507238 3.077796 3.863451 3.756651 0.000000 2.952677 4.003796 4.445002 5.213028 1.093078 3.324728 2.259987 2.271075 3.430089 2.257028 3.434805 2.972576 4.295251 0.000000 4.326402 5.321505 4.032288 2.680359 3.325382 1.098536 3.441547 3.435295 2.245790 2.267111 2.246786 4.338096 2.717106 4.327108 0.000000 3.287609 2.803427 2.246671 3.819521 2.264575 3.315925 1.106627 3.381032 2.242505 3.064954 3.975049 2.198493 2.651935 2.562678 4.206552 0.000000 2.038327 4.211034 5.972861 6.149530 2.293274 3.335648 3.368987 1.096033 3.992058 3.103526 2.261425 3.186695 5.359126 2.599458 4.242599 4.281914 0.000000 3.155439 3.072834 2.917942 2.912991 3.276229 2.230657 2.228158 3.291574 1.118473 3.401453 2.723256 2.528003 2.122014 4.272557 2.713703 2.927709 4.365467 0.000000 4.144005 5.652875 4.909353 4.439854 2.224417 2.235192 3.455020 2.764203 3.429011 1.098609 2.696583 4.464455 4.089608 2.678498 2.688946 4.087277 3.073591 4.330136 0.000000 4.459880 5.274813 3.396370 3.198873 2.224812 2.238518 2.790969 3.446893 2.702066 1.098896 3.422328 4.208676 2.802301 2.675619 2.682101 3.029923 4.126578 3.799317 1.764146 0.000000 2.477182 3.903698 5.111367 4.671276 3.265738 2.229706 3.278513 2.204869 2.742666 3.393892 1.102738 3.080686 4.118756 4.261894 2.731285 4.366459 2.894456 2.472792 3.784365 4.327879 0.000000 3.300208 5.178465 5.788832 5.068427 3.168626 2.205052 3.909013 2.210926 3.497871 2.832517 1.101095 4.127097 4.700939 4.022847 2.534770 4.960562 2.463615 3.724241 2.688215 3.862780 1.763500 0.000000 5.987591 5.186503 0.996761 2.359786 4.790869 4.431556 3.713621 5.892097 3.276374 4.577740 5.739768 4.858700 1.984473 5.281859 4.635982 3.148289 6.915899 3.758621 5.588494 3.959438 5.994067 6.614465 0.000000 1.3111138 0.7681738 0.5840203 -10.02380 -9.97012 -9.94680 -9.93440 -9.93070 -9.92939 -9.91531 -9.91292 -1.04991 -1.02601 -0.96088 -0.95921 -0.82661 -0.72727 -0.69666 -0.66028 -0.63320 -0.57840 -0.54058 -0.52110 -0.50454 -0.50040 -0.46836 -0.44786 -0.43119 -0.42138 -0.40468 -0.39921 -0.39190 -0.38161 -0.35675 -0.35410 -0.34493 -0.33224 -0.32753 -0.31648 -0.31148 -0.30499 -0.29737 -0.29130 -0.24866 -0.24697 -0.22585 -0.05778 -0.04103 0.02467 0.04360 0.07247 0.08453 0.09261 0.10158 0.10256 0.10990 0.11254 0.12279 0.13128 0.14287 0.15605 0.17125 0.17262 0.18742 0.18792 0.19867 0.21211 0.22594 0.23107 0.24596 0.25695 0.26004 0.27895 0.28627 0.29841 0.30552 0.32563 0.34288 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2S 22 H 1S 2S 23 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13241 0.85922 0.95681 0.87671 1.18384 0.98540 1.25438 0.34680 0.14481 0.45151 1.13245 0.85919 0.97791 0.82157 1.25206 1.10627 1.05238 0.40120 0.20707 0.34760 1.13230 0.85944 0.95034 0.87402 1.11765 1.15170 1.19907 0.33473 0.37166 0.43084 1.13245 0.85921 0.97447 0.83313 1.15578 1.15667 1.09848 0.25804 0.36706 0.36330 1.17435 0.81407 0.72564 0.58978 0.85701 0.84295 0.91496 0.05902 0.03253 0.21970 1.17437 0.81410 0.72483 0.59783 0.89295 0.83799 0.87172 0.12850 0.06960 0.07095 1.17427 0.81405 0.72211 0.63220 0.87273 0.89594 0.87633 0.11069 0.10910 0.13474 1.17447 0.81403 0.74645 0.56512 0.91187 0.75152 0.87805 0.17772 0.05395 0.04817 1.17430 0.81401 0.72400 0.61945 0.84470 0.88899 0.90369 0.03055 0.07160 0.15140 1.17429 0.81419 0.72350 0.63788 0.89711 0.90831 0.86152 0.20142 0.19771 0.09698 1.17427 0.81416 0.72356 0.64331 0.85192 0.93270 0.88856 0.06216 0.25883 0.14433 1.17457 0.81382 0.80378 0.24180 0.84986 0.85796 0.76484 0.15980 0.03885 0.16005 1.17459 0.81381 0.81120 0.20072 0.94599 0.77086 0.74852 0.13598 0.11832 0.14663 0.51917 0.19894 0.51549 0.19465 0.50493 0.16937 0.52038 0.21082 0.50443 0.21151 0.51549 0.24969 0.51632 0.23382 0.51084 0.24449 0.51438 0.24601 0.46843 0.14319 -1.7956 -3.4236 -1.9480 4.3289 -83.7545 -78.8629 -71.3327 -15.0242 2.2998 -1.2588 -5.7711 -0.8796 6.6507 -15.0242 2.2998 -1.2588 -20.6994 -20.3120 -6.5512 -20.1497 11.9204 -31.2137 1.7000 5.5052 -5.9066 -1.6976 -1422.9459 -851.7267 -308.6357 -132.4834 71.4024 -47.1750 -2.1283 9.8462 11.8867 -340.2071 -281.3111 -181.1286 -12.0908 2.5964 0.8351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:10,11,6,5,8,9,7,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:23OO1OO1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s5s6;s6s8;s1s2s7;s3s4s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328458 0.000000 5.061292 4.151975 0.000000 5.636296 5.636024 2.318818 0.000000 2.441648 3.637390 4.187141 4.230879 0.000000 3.379656 4.476632 3.782142 2.899665 2.285290 0.000000 2.391597 2.513640 2.922257 3.662275 1.561381 2.465107 0.000000 1.501361 3.551745 5.086134 5.068430 1.564739 2.444588 2.364484 0.000000 3.191893 3.410807 2.415753 2.480944 2.456213 1.557854 1.592333 2.907020 0.000000 3.653256 4.848605 4.166756 3.369720 1.546526 1.557038 2.464537 2.447033 2.409877 0.000000 2.530695 4.272907 4.943764 4.411859 2.451700 1.557109 2.913401 1.562873 2.529411 2.401879 0.000000 1.419050 1.238917 3.898283 4.942704 2.447749 3.389570 1.534293 2.366044 2.571552 3.669570 3.163282 0.000000 4.642798 4.407976 1.399206 1.250676 3.508679 2.553756 2.599619 4.323330 1.523517 3.097975 3.898407 3.793777 0.000000 2.954313 4.020209 4.813778 5.026110 1.099497 3.343609 2.252213 2.258503 3.445573 2.281219 3.436854 2.962495 4.321016 0.000000 4.393768 5.412267 4.108682 2.641346 3.332839 1.099167 3.461262 3.451120 2.232262 2.268075 2.254429 4.399822 2.740882 4.347732 0.000000 3.290224 2.761765 2.510719 3.722647 2.273404 3.319171 1.097876 3.371376 2.248505 3.076204 3.983910 2.175597 2.643591 2.579795 4.207501 0.000000 2.083033 4.320467 6.146955 6.041862 2.274708 3.331686 3.355724 1.098526 3.987724 3.086004 2.256093 3.221184 5.369616 2.568666 4.242754 4.275362 0.000000 3.199094 3.147178 2.711832 3.077236 3.273623 2.229041 2.234960 3.292743 1.107723 3.396203 2.750171 2.578644 2.118405 4.272206 2.714900 2.902213 4.372225 0.000000 4.182252 5.718959 5.247944 4.204326 2.224308 2.230899 3.461465 2.757265 3.421956 1.104108 2.662540 4.496091 4.118955 2.701176 2.687445 4.104198 3.032532 4.321991 0.000000 4.504808 5.308423 3.796974 2.871222 2.230019 2.237980 2.796725 3.452450 2.691099 1.102728 3.419130 4.234524 2.806836 2.705961 2.678022 3.036925 4.111540 3.782528 1.792894 0.000000 2.556262 4.087002 5.119247 4.792989 3.284330 2.249866 3.331041 2.211024 2.788881 3.402926 1.103705 3.191140 4.190733 4.275410 2.750318 4.407097 2.884281 2.549231 3.755194 4.343883 0.000000 3.375456 5.321797 5.884917 5.022399 3.127513 2.194684 3.905332 2.207843 3.496332 2.774389 1.104503 4.197051 4.725515 3.975565 2.540167 4.944316 2.432267 3.765751 2.583810 3.810362 1.785623 0.000000 6.049622 5.095313 0.995804 2.399436 5.024982 4.512134 3.859744 6.006848 3.285141 4.832878 5.792333 4.886583 1.970902 5.598743 4.670689 3.354128 7.055810 3.585513 5.871733 4.288565 5.990968 6.674338 0.000000 1.2580453 0.7758702 0.5620970 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4649 LenP2D= 16701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.776469129924 -648.864174180447 -0.087705050523 -648.942470558101 -0.078296377654 -648.390109531553 0.552361026548 -649.009495420240 -0.619385888687 -649.056359127646 -0.046863707406 -649.062232948812 -0.005873821167 -649.062376782989 -0.000143834176 -649.062383088998 -0.000006306009 -649.062449597721 -0.000066508723 -649.062449603858 -0.000000006138 -649.062449811084 -0.000000207226 -649.062449937053 -0.000000125969 -649.062449956975 -0.000000019922 -649.062449957261 -0.000000000286 -649.062449957316 -0.000000000055 -649.062449957335 -0.000000000019 -649.062449957330 0.000000000005 -649.062449957 18 6.467294453147e+02 -3.222017886116e+03 1.074595628945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.06436468e-01 -1.34693957e+00 -7.66399401e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016048805 0.001062452 0.003538462 0.006452283 0.072175722 0.013341358 0.001712406 0.024748840 -0.018791435 -0.046504982 -0.041189152 0.030513173 -0.002408462 -0.005796998 0.002906829 -0.001464676 -0.001131517 0.002140215 0.006235287 0.002034834 -0.010683780 -0.002745333 -0.002828892 -0.003184292 0.001280995 -0.008368953 0.009603809 -0.001624300 -0.000036150 0.001081471 -0.002870677 -0.007438180 0.003901931 -0.008033874 -0.047163028 -0.015513549 0.030915524 0.026847710 -0.017356254 0.003007046 0.001860279 -0.003027919 -0.001047442 0.000934828 0.000782506 0.003292050 -0.002363285 0.006603320 -0.001798892 -0.004746088 -0.001821726 -0.002781106 -0.002850607 -0.005202971 0.003205104 -0.003344422 0.001547560 -0.003216793 0.002686160 -0.001251076 0.001501894 0.001581623 -0.000350595 -0.001132688 -0.003154285 -0.002063975 0.001977831 -0.003520889 0.003286937 0.072175722 0.015556532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.073319595196 -649.073361173486 -0.000041578289 -649.073361259795 -0.000000086309 -649.073361355862 -0.000000096068 -649.073361552309 -0.000000196446 -649.073361563420 -0.000000011111 -649.073361563591 -0.000000000171 -649.073361563602 -0.000000000011 -649.073361563611 -0.000000000008 -649.073361564 9 6.461469351718e+02 -3.203017292704e+03 1.065455451834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -18.826142 -18.804545 -18.784099 -18.764247 -10.054211 -10.029340 -9.974870 -9.949478 -9.941470 -9.934093 -9.929282 -9.917491 -9.916750 -1.033638 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-0.21459 -0.25109 -0.26262 0.10488 -0.00257 0.03834 0.02326 0.03465 0.02636 0.03814 -0.04617 -0.02262 0.03454 -0.00617 0.00549 -0.00589 -0.00312 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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0.85912 0.98140 0.84607 1.25533 1.06394 1.05307 0.41962 0.21252 0.36749 1.13237 0.85936 0.95469 0.89027 1.10764 1.09418 1.24276 0.31765 0.32131 0.48820 1.13255 0.85914 0.97809 0.85454 1.15746 1.18106 1.03483 0.28757 0.36046 0.37493 1.17435 0.81408 0.72545 0.59254 0.85933 0.84272 0.91099 0.06161 0.03395 0.21113 1.17436 0.81411 0.72433 0.59821 0.89127 0.84411 0.87055 0.11713 0.06549 0.07759 1.17431 0.81405 0.72484 0.62628 0.86407 0.89298 0.87240 0.12431 0.09098 0.14700 1.17452 0.81402 0.74569 0.57628 0.90802 0.73573 0.87808 0.16839 0.05915 0.04908 1.17432 0.81400 0.72509 0.62100 0.83435 0.89589 0.89566 0.02882 0.06275 0.14482 1.17430 0.81418 0.72325 0.64292 0.89525 0.90319 0.86052 0.20452 0.19242 0.10304 1.17429 0.81418 0.72310 0.64873 0.84877 0.92724 0.88815 0.06336 0.24996 0.15139 1.17466 0.81385 0.80422 0.25875 0.83122 0.85246 0.74610 0.16258 0.02836 0.16868 1.17469 0.81383 0.81055 0.24364 0.92647 0.77995 0.71255 0.13965 0.08254 0.18885 0.51625 0.20509 0.51457 0.19945 0.51151 0.18077 0.51903 0.21402 0.50852 0.20646 0.51365 0.25703 0.51362 0.22616 0.50998 0.24374 0.51268 0.25290 0.47134 0.14237 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 O O O O C C C C C C C C C H H H H H H H H H H -0.204171 -0.191103 -0.408427 -0.220638 -0.226143 -0.177128 -0.331219 -0.108959 -0.196699 -0.513590 -0.489173 0.159118 0.127268 0.278664 0.285975 0.307723 0.266949 0.285024 0.229316 0.260224 0.246279 0.234412 0.386297 0.00000 -6.78655306e-01 -1.38803952e+00 -4.96737776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7250 -3.5280 -1.2626 4.1251 -83.4183 -80.5558 -70.5429 -16.7476 -0.2482 -1.3259 -5.2460 -2.3835 7.6294 -16.7476 -0.2482 -1.3259 -21.6310 -26.5330 -0.2397 -19.5900 17.4580 -16.1724 -0.4599 4.7967 -2.7463 -0.2817 -1434.3060 -925.7467 -282.5332 -161.5337 23.6374 -57.5068 1.5359 2.6384 11.8099 -350.6863 -273.2473 -188.7390 -7.4373 3.6981 3.7158 0 -649.0733616 6.196E-9 9.934E-6 -3.9002447,-1.7720537,5.6722984,-12.4514319,-0.1845045,-0.9857468 C01[X(C9H10O4)] -0.6786553 -1.3880395 -0.4967378 @ 0.000007199 -0.000012646 0.000002055 0.000009608 0.000000895 0.000013711 0.000015692 -0.000001446 0.000032700 -0.000011446 -0.000004362 0.000012979 -0.000004442 0.000005890 0.000002824 -0.000005459 -0.000001808 0.000003668 -0.000002095 0.000002320 -0.000003754 0.000000152 -0.000002582 -0.000005143 0.000001379 -0.000018491 0.000002261 -0.000015050 0.000017362 0.000006666 0.000003900 -0.000007820 -0.000012444 0.000006088 -0.000001966 0.000003326 0.000001658 0.000003030 -0.000015441 -0.000005530 0.000011930 -0.000005722 -0.000000703 -0.000001580 -0.000011602 0.000002006 0.000009907 0.000005266 -0.000003664 -0.000006827 -0.000015232 0.000011171 0.000001046 0.000003798 -0.000008992 0.000005495 -0.000014149 -0.000010960 0.000010937 -0.000009274 0.000006179 -0.000013943 -0.000004438 -0.000001244 -0.000009091 -0.000017646 0.000004552 0.000013750 0.000025593 172.09389999999996 AuxInfo=1/0/N:10,11,6,5,8,9,7,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:23OO1OO1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s5s6;s6s8;s1s2s7;s3s4s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000224163 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,6,5,8,9,7,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:23OO1OO1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s5s6;s6s8;s1s2s7;s3s4s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26845.inp" -scrdir="/scratch/" chk=000224163-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 000224163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000279 0.000069 0.017065 0.004635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.912595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.3415242132 150 352 150 48 48 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 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,6,5,8,9,7,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:23OO1OO1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s5s6;s6s8;s1s2s7;s3s4s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328458 0.000000 5.061291 4.151975 0.000000 5.636296 5.636024 2.318818 0.000000 2.441648 3.637391 4.187141 4.230879 0.000000 3.379656 4.476632 3.782142 2.899664 2.285290 0.000000 2.391597 2.513640 2.922256 3.662274 1.561382 2.465107 0.000000 1.501361 3.551746 5.086134 5.068429 1.564740 2.444588 2.364485 0.000000 3.191892 3.410808 2.415753 2.480945 2.456213 1.557854 1.592332 2.907020 0.000000 3.653256 4.848605 4.166756 3.369720 1.546527 1.557038 2.464538 2.447033 2.409877 0.000000 2.530695 4.272907 4.943764 4.411859 2.451700 1.557110 2.913401 1.562873 2.529410 2.401880 0.000000 1.419050 1.238918 3.898282 4.942704 2.447749 3.389569 1.534293 2.366044 2.571552 3.669570 3.163282 0.000000 4.642798 4.407976 1.399206 1.250676 3.508680 2.553756 2.599618 4.323330 1.523517 3.097976 3.898408 3.793777 0.000000 2.954313 4.020210 4.813778 5.026110 1.099497 3.343609 2.252214 2.258503 3.445574 2.281219 3.436854 2.962495 4.321017 0.000000 4.393767 5.412266 4.108682 2.641346 3.332839 1.099167 3.461261 3.451120 2.232261 2.268075 2.254428 4.399821 2.740882 4.347732 0.000000 3.290223 2.761766 2.510719 3.722647 2.273404 3.319171 1.097876 3.371376 2.248506 3.076204 3.983910 2.175597 2.643591 2.579794 4.207501 0.000000 2.083033 4.320467 6.146955 6.041862 2.274708 3.331687 3.355725 1.098526 3.987724 3.086004 2.256093 3.221183 5.369616 2.568666 4.242754 4.275362 0.000000 3.199094 3.147179 2.711831 3.077235 3.273624 2.229040 2.234960 3.292743 1.107723 3.396204 2.750172 2.578644 2.118405 4.272207 2.714899 2.902214 4.372225 0.000000 4.182252 5.718960 5.247943 4.204325 2.224308 2.230899 3.461465 2.757265 3.421956 1.104107 2.662540 4.496091 4.118955 2.701175 2.687445 4.104197 3.032533 4.321991 0.000000 4.504808 5.308423 3.796974 2.871222 2.230020 2.237980 2.796726 3.452450 2.691100 1.102728 3.419130 4.234524 2.806836 2.705961 2.678023 3.036925 4.111541 3.782528 1.792894 0.000000 2.556262 4.087002 5.119247 4.792990 3.284331 2.249867 3.331041 2.211024 2.788880 3.402927 1.103705 3.191140 4.190734 4.275410 2.750318 4.407097 2.884281 2.549231 3.755195 4.343884 0.000000 3.375456 5.321797 5.884917 5.022399 3.127513 2.194685 3.905332 2.207843 3.496331 2.774389 1.104502 4.197051 4.725516 3.975565 2.540167 4.944316 2.432267 3.765751 2.583811 3.810362 1.785623 0.000000 6.049622 5.095314 0.995805 2.399436 5.024983 4.512134 3.859744 6.006848 3.285142 4.832879 5.792334 4.886584 1.970902 5.598744 4.670689 3.354129 7.055811 3.585514 5.871734 4.288566 5.990969 6.674339 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,6,5,8,9,7,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:23OO1OO1CCCCCCCC3C3HHHHHHHHHH/rB:;;;;;s5;s1s5;s6s7;s5s6;s6s8;s1s2s7;s3s4s9;s5;s6;s7;s8;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2580452 0.7758702 0.5620970 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= 4851 NPrTT= 25056 LenC2= 4649 LenP2D= 16701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.782458242421 -648.861852072416 -0.079393829996 -648.914084918834 -0.052232846418 -648.440584327824 0.473500591010 -649.038653693148 -0.598069365325 -649.059251977086 -0.020598283938 -649.073275334956 -0.014023357870 -649.073464117693 -0.000188782737 -649.073471883239 -0.000007765546 -649.073480975898 -0.000009092659 -649.073351461177 0.000129514721 -649.073351644491 -0.000000183313 -649.073351601252 0.000000043238 -649.073351820058 -0.000000218806 -649.073351841747 -0.000000021689 -649.073351842335 -0.000000000588 -649.073351842406 -0.000000000071 -649.073351842436 -0.000000000030 -649.073351842416 0.000000000020 -649.073351842 19 6.461469921777e+02 -3.203017379710e+03 1.065455511477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861751. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 1.55D+02 5.22D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 9.80D+01 2.23D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 3.51D-01 7.30D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 2.70D-04 1.45D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 3.38D-08 1.95D-05. 5 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 3.07D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 6.72D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.663 0.525 109.617 2.194 0.930 75.600 168.557 -8.175 215.567 4.509 1.491 126.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT962.900S Sat Dec 2 16:24:03 2017 -18.82614 -18.80455 -18.78410 -18.76425 -10.05421 -10.02934 -9.97487 -9.94947 -9.94147 -9.93409 -9.92928 -9.91750 -9.91675 -1.03364 -1.00713 -0.95308 -0.94366 -0.82592 -0.72501 -0.69807 -0.65922 -0.63072 -0.57524 -0.53831 -0.51605 -0.50570 -0.49808 -0.46777 -0.44723 -0.42516 -0.42312 -0.40442 -0.39781 -0.38637 -0.38060 -0.35816 -0.35238 -0.34517 -0.33264 -0.32930 -0.31160 -0.30998 -0.30787 -0.30122 -0.29110 -0.25243 -0.24945 -0.22575 -0.07272 -0.05194 0.02089 0.03425 0.06672 0.08360 0.08599 0.09781 0.10362 0.10667 0.11184 0.11985 0.12575 0.13928 0.14776 0.15976 0.16603 0.18194 0.18397 0.19322 0.20556 0.20978 0.23085 0.23736 0.24337 0.25400 0.27416 0.28747 0.29259 0.29843 0.31660 0.33749 0.34650 0.34860 0.36120 0.36875 0.38818 0.39732 0.40657 0.41182 0.42166 0.42225 0.43726 0.45540 0.46132 0.47606 0.49272 0.49896 0.51777 0.52316 0.54541 0.55277 0.59327 0.61548 0.62695 0.68223 0.70267 0.73220 0.76619 0.76700 0.78278 0.80303 0.82060 0.85729 0.86360 0.87077 0.91254 0.93410 0.95119 0.98801 1.00401 1.02049 1.03708 1.07119 1.09784 1.11039 1.14295 1.16186 1.19410 1.20588 1.23906 1.27669 1.38144 1.40069 1.44739 1.57757 1.67750 1.70075 1.75873 22.35239 22.45132 22.47976 22.56451 22.58595 22.61621 22.63633 22.65560 22.65719 41.44416 41.50311 41.52630 41.55261 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 O O O O C C C C C C C C C H H H H H H H H H H -0.204149 -0.191090 -0.408436 -0.220666 -0.226136 -0.177063 -0.330992 -0.109111 -0.196835 -0.513473 -0.489173 0.159060 0.127300 0.278635 0.285955 0.307645 0.266984 0.285051 0.229287 0.260197 0.246300 0.234416 0.386295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.204149 -0.191090 -0.022141 -0.220666 0.052499 0.108891 -0.023348 0.157874 0.088216 -0.023989 -0.008457 0.159060 0.127300 0.00000 5.86373530e-01 -1.40610601e+00 5.59436391e-01 1.03663334e+02 5.24783117e-01 1.09617312e+02 2.19404968e+00 9.29942006e-01 7.56004234e+01 -20.1426 -0.0009 -0.0006 -0.0004 4.3694 14.0402 18.9279 88.7130 123.6668 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 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 16.2813 88.6581 123.6541 176.6951 218.4403 310.4601 355.6190 396.8946 423.2570 478.7601 511.0030 545.4401 558.5037 629.0571 650.8031 653.5325 705.8332 771.5480 797.9892 816.4781 838.6113 865.6104 893.3527 911.2773 931.6312 942.8219 954.4965 966.6511 979.4263 1000.7692 1030.8589 1048.4587 1082.1788 1094.5674 1106.7734 1133.9762 1150.8038 1185.1423 1202.4168 1232.9763 1246.2051 1260.8802 1266.6433 1271.3053 1283.6733 1296.8222 1303.2880 1315.4539 1335.7000 1460.2619 1490.5102 1650.1840 1710.5950 3007.1165 3017.8661 3025.5902 3081.6342 3091.5499 3093.9450 3103.0855 3108.9310 3116.8196 3514.1516 10.9597 6.1562 8.3554 4.7373 5.0570 4.0100 4.8106 3.3388 3.4906 2.6294 3.9762 3.4883 4.5164 2.1078 2.5950 5.6068 5.0403 5.1105 3.6263 3.4359 4.2662 2.7046 3.9216 3.4086 2.5971 1.9877 3.2695 1.9031 1.9534 2.0687 1.9277 1.7935 1.7404 2.1382 1.2380 1.6451 1.8610 1.4806 1.7989 1.2578 1.6030 1.5041 1.4406 1.5507 1.4628 1.7053 1.4655 1.5713 1.8891 1.0818 1.0959 9.3003 12.4895 1.0832 1.0614 1.0611 1.1025 1.0938 1.1014 1.0898 1.0889 1.0928 1.0641 0.0017 0.0285 0.0753 0.0871 0.1422 0.2277 0.3584 0.3099 0.3684 0.3551 0.6117 0.6114 0.8300 0.4914 0.6476 1.4109 1.4795 1.7924 1.3605 1.3495 1.7677 1.1940 1.8440 1.6677 1.3281 1.0410 1.7550 1.0477 1.1040 1.2207 1.2070 1.1616 1.2008 1.5093 0.8935 1.2464 1.4521 1.2252 1.5324 1.1266 1.4667 1.4089 1.3617 1.4766 1.4202 1.6897 1.4666 1.6020 1.9858 1.3592 1.4345 14.9215 21.5322 5.7711 5.6954 5.7230 6.1686 6.1593 6.2120 6.1827 6.2012 6.2549 7.7423 2.4883 1.3022 3.6793 0.5182 2.2879 4.9150 4.8549 4.0591 1.9311 13.2270 11.8556 24.3742 21.2933 63.3070 55.4660 1.5815 26.8957 0.6268 11.2131 15.4357 11.1201 4.5739 8.1578 5.3431 17.1006 12.9137 37.9372 9.8164 52.3463 7.2855 82.7469 226.0535 10.3216 10.0541 7.1343 37.8461 20.1290 5.9513 1.4790 8.2580 2.0914 10.9247 2.0258 0.3821 6.2037 16.9651 7.7805 19.2021 15.5908 14.1022 13.7514 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