Gaussian 09 GINC-KIMIK2027 CBGUSER 000005528 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:10,11,7,6,8,12,5,9,3,4,2,1/CRV:6.3,8.3,11.1,12.1/rA:26O1O1CCCCCCC3CCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s1s3s8;s3;s4;s2s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1752.inp" -scrdir="/scratch/" chk=000005528.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005528 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 9 12 4 6 9 10 5 11 12 7 8 13 7 14 15 16 17 9 18 19 20 21 22 23 24 25 26 1.2213 1.2266 1.5464 1.5449 1.5326 1.51 1.5472 1.5315 1.5097 1.553 1.5455 1.0928 1.5452 1.0961 1.0956 1.0958 1.0949 1.5148 1.0922 1.0923 1.0957 1.0942 1.0952 1.0939 1.0967 1.0961 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 7 7 8 3 3 3 7 7 14 5 5 5 6 6 16 5 5 5 9 9 18 1 1 3 3 3 3 20 20 21 4 4 4 23 23 24 2 2 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 9 10 9 10 10 5 11 12 11 12 12 7 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 3 8 8 20 21 22 21 22 22 23 24 25 24 25 25 4 26 26 103.3939 99.7518 118.2886 103.5343 115.4228 114.2391 93.1496 115.9146 114.2423 115.7506 111.6075 106.1281 102.3716 104.0287 115.8771 107.6412 112.6364 113.2741 102.7906 112.3576 112.3081 110.8743 110.572 107.9264 103.3822 111.1562 112.4933 110.2691 111.8745 107.6819 98.4415 112.8517 112.2914 111.2396 110.2566 111.1407 126.0404 124.8138 109.1367 110.8272 111.6591 111.3546 107.6864 107.0451 108.069 113.5253 110.8341 110.7259 106.8093 107.4418 107.2083 123.446 119.8748 116.5962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 6 6 10 10 4 4 4 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 5 5 11 11 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 5 5 18 18 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 11 12 5 11 12 5 11 12 7 14 15 7 14 15 7 14 15 1 8 1 8 1 8 20 21 22 20 21 22 20 21 22 7 8 13 7 8 13 7 8 13 23 24 25 23 24 25 23 24 25 2 26 2 26 2 26 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 5 16 17 5 16 17 5 16 17 1 3 1 3 1 3 54.5632 175.2597 -60.8568 -51.9971 68.6995 -167.417 -176.438 -55.7415 68.142 -34.4267 -153.6661 84.43 69.248 -49.9914 -171.8953 -165.1632 75.5973 -46.3065 -148.5472 32.5117 105.0061 -73.935 -21.3375 159.7214 179.5525 -60.3941 60.5093 -57.2805 62.7729 -176.3237 62.5992 -177.3474 -56.444 -54.5865 57.4133 -177.5663 -175.4165 -63.4167 61.6037 63.065 175.0648 -59.9148 -43.8756 76.332 -164.8231 63.7137 -176.0787 -57.2338 -171.8786 -51.671 67.1739 164.0675 -19.2574 59.9939 -123.3309 -66.9454 109.7297 35.7883 -82.4997 156.6534 -73.4909 168.2211 47.3742 160.9285 42.6405 -78.2064 -37.9475 -155.3328 78.1009 70.1837 -47.2016 -173.768 -164.6159 77.9989 -48.5675 -0.898 118.0053 -122.1818 119.3697 -121.727 -1.9141 -120.9618 -2.0585 117.7544 -176.1161 2.841 -57.5029 121.4542 66.2692 -114.7737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4937 LenP2D= 17812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.47D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00166 0.00253 0.00404 0.00734 0.01617 0.02208 0.02613 0.02849 0.03464 0.03862 0.04171 0.04381 0.04639 0.04820 0.05128 0.05166 0.05346 0.05505 0.05512 0.05564 0.05585 0.05836 0.06459 0.06718 0.06980 0.07074 0.07723 0.08169 0.08701 0.09301 0.09518 0.11126 0.12168 0.13147 0.15585 0.15898 0.15946 0.16003 0.16060 0.16098 0.16465 0.18392 0.21790 0.22524 0.24519 0.24809 0.25263 0.26352 0.26661 0.27888 0.29071 0.30232 0.30584 0.31455 0.32268 0.33602 0.34052 0.34087 0.34150 0.34168 0.34188 0.34234 0.34293 0.34350 0.34390 0.34469 0.34566 0.34644 0.37669 0.90334 0.94533 RFO step: Lambda=-1.06276546D-07. 1 2 3 0.00134005 0.00000218 0.00000000 0.00000210 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.36678 2.36964 3.00544 2.98466 2.92833 2.88359 2.96457 2.93459 2.88224 2.94751 2.93465 2.07951 2.96698 2.08619 2.09014 2.08029 2.08642 2.91416 2.08724 2.09011 2.08730 2.08828 2.08826 2.08569 2.09048 2.08788 2.12215 1.76169 1.74177 2.09744 1.80229 2.01583 1.99929 1.65081 1.98490 1.94873 2.02975 2.00760 1.84312 1.79206 1.77888 2.00480 1.86737 1.99285 2.00322 1.82490 1.94489 1.89719 1.97720 1.94706 1.87225 1.79995 1.93345 1.93998 1.94314 1.95929 1.88803 1.77996 1.98644 1.97723 1.93769 1.91396 1.86826 2.19851 2.21528 1.86921 1.91452 1.94997 1.94904 1.88861 1.86413 1.89461 1.95771 1.93678 1.93113 1.86750 1.88828 1.87931 2.20330 2.09755 1.98164 0.92941 3.04789 -1.15171 -0.91530 1.20318 -2.99642 -3.11484 -0.99636 1.08723 -0.58404 -2.72614 1.49737 1.21225 -0.92984 -2.98952 -2.87479 1.26630 -0.79338 -2.60252 0.55826 1.86903 -1.25337 -0.33769 2.82309 2.96132 -1.22759 0.89817 -1.20368 0.89060 3.01635 0.88762 2.98190 -1.17553 -0.95755 0.97471 -3.13124 -3.04029 -1.10803 1.06920 1.07552 3.00778 -1.09817 -0.80191 1.28586 -2.91226 1.08889 -3.10652 -1.02146 -2.94461 -0.85684 1.22823 2.05055 -1.13131 0.19568 -2.98618 -2.06702 1.03431 0.61827 -1.46239 2.72113 -1.24692 2.95560 0.85594 2.79982 0.71916 -1.38051 -0.64872 -2.73679 1.40665 1.22579 -0.86229 -3.00203 -2.82700 1.36811 -0.77164 -0.01219 2.06175 -2.10179 2.10875 -2.10050 0.01914 -2.05962 0.01432 2.13396 -3.07613 0.04604 -0.95406 2.16811 1.10687 -2.05415 0.00011 0.00009 -0.00001 0.00005 0.00003 0.00002 0.00001 0.00003 0.00005 0.00006 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00006 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00012 -0.00018 0.00004 0.00006 0.00004 0.00005 0.00009 0.00016 0.00000 0.00002 0.00000 -0.00003 0.00004 0.00004 0.00009 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00009 0.00009 -0.00011 -0.00004 -0.00008 0.00007 -0.00004 0.00003 0.00053 0.00000 -0.00041 -0.00006 -0.00010 0.00008 0.00011 0.00000 -0.00020 0.00012 -0.00005 -0.00002 0.00005 0.00002 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00006 0.00003 -0.00008 -0.00003 -0.00012 -0.00007 -0.00003 0.00002 0.00022 0.00006 -0.00006 0.00000 0.00014 -0.00002 0.00006 -0.00008 -0.00005 -0.00006 0.00011 0.00003 0.00003 -0.00002 -0.00012 -0.00004 -0.00007 -0.00006 0.00012 -0.00005 -0.00006 0.00026 -0.00006 -0.00007 0.00026 -0.00015 -0.00016 0.00016 0.00030 0.00033 0.00027 0.00041 0.00044 0.00038 0.00043 0.00045 0.00039 0.00039 0.00023 0.00028 0.00011 0.00036 0.00020 0.00189 0.00188 0.00183 0.00185 0.00184 0.00179 0.00179 0.00178 0.00173 -0.00017 -0.00017 0.00009 -0.00018 -0.00019 0.00008 0.00029 0.00028 0.00054 -0.00122 -0.00115 -0.00116 -0.00125 -0.00118 -0.00119 -0.00186 -0.00179 -0.00180 0.00206 0.00175 0.00201 0.00171 0.00237 0.00207 0.00038 0.00032 0.00043 0.00033 0.00028 0.00038 0.00032 0.00027 0.00037 0.00026 0.00038 0.00024 0.00018 0.00029 0.00015 0.00001 0.00012 -0.00002 -0.00043 -0.00044 -0.00048 -0.00048 -0.00049 -0.00053 -0.00044 -0.00045 -0.00049 -0.00045 -0.00029 -0.00063 -0.00046 -0.00036 -0.00020 0.00010 0.00009 -0.00011 0.00017 -0.00006 -0.00004 -0.00001 0.00000 0.00003 0.00008 -0.00004 0.00001 -0.00009 0.00003 0.00004 0.00002 -0.00001 0.00012 0.00002 0.00004 0.00000 0.00004 -0.00001 0.00002 0.00003 0.00003 0.00007 -0.00003 -0.00009 -0.00001 0.00006 -0.00010 0.00017 0.00010 -0.00019 0.00014 0.00014 0.00016 -0.00030 -0.00010 -0.00010 -0.00007 0.00017 0.00013 -0.00005 0.00004 -0.00005 -0.00014 0.00003 0.00012 -0.00001 0.00001 -0.00002 0.00000 -0.00007 0.00001 0.00007 0.00004 -0.00003 0.00020 0.00000 -0.00005 -0.00015 0.00003 -0.00001 -0.00002 0.00001 -0.00008 -0.00008 0.00003 0.00004 0.00009 -0.00020 -0.00014 0.00010 0.00011 0.00003 0.00012 -0.00008 0.00006 0.00003 -0.00010 0.00004 -0.00038 -0.00013 0.00001 -0.00041 -0.00027 -0.00013 -0.00055 0.00026 0.00023 0.00035 0.00017 0.00014 0.00027 0.00037 0.00033 0.00046 -0.00019 0.00012 -0.00015 0.00016 -0.00016 0.00015 0.00126 0.00125 0.00125 0.00111 0.00110 0.00110 0.00124 0.00123 0.00123 -0.00009 0.00004 -0.00013 0.00003 0.00015 -0.00002 0.00018 0.00031 0.00014 -0.00270 -0.00278 -0.00266 -0.00261 -0.00269 -0.00257 -0.00254 -0.00263 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-0.00015 0.00000 0.00015 -0.00015 -0.00002 -0.00012 -0.00019 -0.00005 -0.00015 -0.00043 -0.00029 -0.00039 0.00056 0.00055 0.00062 0.00059 0.00058 0.00064 0.00079 0.00078 0.00085 0.00020 0.00035 0.00013 0.00028 0.00019 0.00034 0.00315 0.00313 0.00308 0.00296 0.00294 0.00289 0.00303 0.00301 0.00296 -0.00026 -0.00014 -0.00005 -0.00016 -0.00004 0.00006 0.00047 0.00059 0.00068 -0.00392 -0.00394 -0.00382 -0.00385 -0.00387 -0.00376 -0.00440 -0.00442 -0.00431 0.00109 0.00085 0.00074 0.00050 0.00105 0.00081 0.00056 0.00059 0.00062 0.00061 0.00064 0.00067 0.00043 0.00046 0.00049 0.00037 0.00047 0.00040 0.00019 0.00030 0.00022 0.00030 0.00040 0.00032 -0.00072 -0.00077 -0.00077 -0.00079 -0.00084 -0.00084 -0.00065 -0.00071 -0.00071 -0.00026 -0.00041 -0.00044 -0.00059 -0.00039 -0.00054 2.36690 2.36972 3.00530 2.98496 2.92809 2.88360 2.96463 2.93464 2.88232 2.94767 2.93477 2.07952 2.96691 2.08621 2.09015 2.08035 2.08644 2.91437 2.08725 2.09011 2.08731 2.08835 2.08827 2.08572 2.09049 2.08795 2.12223 1.76175 1.74177 2.09732 1.80231 2.01564 1.99953 1.65088 1.98474 1.94940 2.02988 2.00735 1.84276 1.79185 1.77886 2.00484 1.86754 1.99278 2.00329 1.82489 1.94482 1.89710 1.97724 1.94715 1.87228 1.79997 1.93340 1.94000 1.94313 1.95932 1.88801 1.77996 1.98629 1.97736 1.93766 1.91393 1.86833 2.19860 2.21521 1.86919 1.91467 1.94987 1.94902 1.88857 1.86411 1.89464 1.95762 1.93667 1.93126 1.86760 1.88819 1.87939 2.20315 2.09754 1.98179 0.92926 3.04787 -1.15183 -0.91548 1.20313 -2.99657 -3.11526 -0.99665 1.08684 -0.58348 -2.72558 1.49799 1.21284 -0.92927 -2.98888 -2.87399 1.26709 -0.79253 -2.60232 0.55861 1.86916 -1.25310 -0.33749 2.82343 2.96446 -1.22445 0.90125 -1.20073 0.89354 3.01924 0.89065 2.98492 -1.17256 -0.95780 0.97458 -3.13129 -3.04045 -1.10807 1.06925 1.07599 3.00837 -1.09749 -0.80583 1.28193 -2.91608 1.08503 -3.11039 -1.02522 -2.94901 -0.86126 1.22392 2.05164 -1.13046 0.19642 -2.98568 -2.06597 1.03511 0.61883 -1.46180 2.72175 -1.24631 2.95624 0.85661 2.80024 0.71961 -1.38002 -0.64834 -2.73632 1.40704 1.22598 -0.86199 -3.00182 -2.82670 1.36851 -0.77131 -0.01291 2.06098 -2.10256 2.10796 -2.10134 0.01830 -2.06027 0.01361 2.13325 -3.07638 0.04564 -0.95450 2.16752 1.10648 -2.05468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000018 0.007064 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.324289e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 9 12 4 6 9 10 5 11 12 7 8 13 7 14 15 16 17 9 18 19 20 21 22 23 24 25 26 1.2524 1.254 1.5904 1.5794 1.5496 1.5259 1.5688 1.5529 1.5252 1.5598 1.5529 1.1004 1.5701 1.104 1.1061 1.1008 1.1041 1.5421 1.1045 1.106 1.1045 1.1051 1.1051 1.1037 1.1062 1.1049 1.123 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 7 7 8 3 3 3 7 7 14 5 5 5 6 6 16 5 5 5 9 9 18 1 1 3 3 3 3 20 20 21 4 4 4 23 23 24 2 2 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 9 10 9 10 10 5 11 12 11 12 12 7 8 13 8 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 3 8 8 20 21 22 21 22 22 23 24 25 24 25 25 4 26 26 100.9373 99.7962 120.1745 103.2636 115.4983 114.5511 94.5845 113.7264 111.6541 116.296 115.027 105.6031 102.6773 101.9226 114.8667 106.9923 114.1819 114.776 104.5591 111.4341 108.7009 113.285 111.5583 107.2723 103.1298 110.7786 111.1528 111.3337 112.2588 108.176 101.984 113.8143 113.287 111.0213 109.6616 107.0436 125.9654 126.9264 107.098 109.6939 111.7251 111.6719 108.2094 106.8067 108.5533 112.1684 110.9693 110.6454 107.0001 108.1904 107.6766 126.2399 120.1807 113.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 6 6 10 10 4 4 4 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 5 5 11 11 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 5 5 18 18 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 5 11 12 5 11 12 5 11 12 7 14 15 7 14 15 7 14 15 1 8 1 8 1 8 20 21 22 20 21 22 20 21 22 7 8 13 7 8 13 7 8 13 23 24 25 23 24 25 23 24 25 2 26 2 26 2 26 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 5 16 17 5 16 17 5 16 17 1 3 1 3 1 53.2514 174.6311 -65.9882 -52.4426 68.9371 -171.6822 -178.467 -57.0873 62.2934 -33.4632 -156.1962 85.7928 69.4569 -53.2761 -171.2871 -164.7131 72.5539 -45.4571 -149.1132 31.986 107.0877 -71.8131 -19.348 161.7512 169.6709 -70.3355 51.4611 -68.9661 51.0275 172.8242 50.8569 170.8505 -67.3528 -54.8634 55.847 -179.4069 -174.1959 -63.4855 61.2605 61.6228 172.3333 -62.9207 -45.9463 73.6746 -166.86 62.3887 -177.9904 -58.5251 -168.714 -49.0931 70.3723 117.4878 -64.8192 11.2115 -171.0956 -118.4316 59.2614 35.424 -83.789 155.9091 -71.4433 169.3437 49.0417 160.4176 41.2046 -79.0973 -37.1687 -156.8066 80.595 70.2325 -49.4055 -172.0039 -161.9751 78.3869 -44.2115 -0.6982 118.1296 -120.4239 120.8223 -120.3499 1.0966 -118.0075 0.8203 122.2668 -176.2491 2.638 -54.6635 124.2236 63.419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,11,7,6,8,12,5,9,3,4,2,1/CRV:6.3,8.3,11.1,12.1/rA:26O1O1CCCCCCC3CCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s1s3s8;s3;s4;s2s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.893204 0.000000 2.458264 3.710373 0.000000 3.490199 2.413453 1.546374 0.000000 3.514192 3.039169 2.246743 1.547153 0.000000 3.290242 3.934669 1.544892 2.425851 2.431041 0.000000 3.900735 3.498883 2.414787 2.415553 1.552956 1.545167 0.000000 2.428701 4.460245 2.483050 2.437502 1.545476 2.971514 2.500973 0.000000 1.221322 4.727592 1.532602 2.354357 2.317409 2.417391 2.818261 1.514778 0.000000 2.929355 4.466439 1.509982 2.623831 3.709841 2.582561 3.811888 3.828570 2.555207 0.000000 3.849491 2.975005 2.608977 1.531495 2.607298 3.860769 3.854015 2.998865 2.965526 3.193085 0.000000 4.875134 1.226560 2.566618 1.509686 2.528453 2.917138 2.876690 3.814552 3.757614 3.256534 2.430875 0.000000 4.472261 2.919491 3.291280 2.250275 1.092809 3.402542 2.216362 2.217523 3.315405 4.702822 2.968625 2.865277 0.000000 3.115442 5.024896 2.208240 3.377335 3.180680 1.096081 2.189948 3.292074 2.586575 3.002012 4.708812 4.008286 4.166795 0.000000 4.237407 3.817874 2.207244 2.893430 3.189223 1.095578 2.185752 3.991015 3.408477 2.790026 4.335498 2.828243 4.030720 1.772262 0.000000 4.946030 3.081583 3.149447 2.850078 2.200161 2.182058 1.095773 3.464265 3.831371 4.404309 4.294778 2.729383 2.481436 2.928042 2.310040 0.000000 4.076109 4.505683 3.193765 3.379263 2.216165 2.201566 1.094870 2.670033 3.172524 4.586310 4.717430 3.962873 2.710583 2.343903 2.919174 1.768687 0.000000 2.782994 5.250049 3.239276 3.392507 2.211867 3.307745 2.670954 1.092176 2.164735 4.594874 4.084177 4.652823 2.714293 3.347238 4.367980 3.658105 2.373380 0.000000 2.817398 4.763220 3.182419 2.846112 2.205047 3.959921 3.477398 1.092284 2.152520 4.352945 2.831652 4.254521 2.531045 4.332972 4.932707 4.339376 3.686007 1.801788 0.000000 2.842612 5.450231 2.158022 3.552661 4.386830 2.831724 4.246652 4.279606 2.842371 1.095683 4.193969 4.225519 5.446615 2.845092 3.048596 4.917971 4.836654 4.858969 4.889975 0.000000 4.004829 4.183673 2.167244 2.919773 4.166698 2.885103 4.118546 4.618362 3.506208 1.094204 3.548646 3.011078 5.068099 3.457087 2.667814 4.457852 5.008760 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4.787951 2.189763 2.942300 4.217538 3.581145 4.652805 4.155482 2.927817 1.105062 2.929586 3.554371 5.110780 4.022140 3.781323 5.264285 5.451415 5.057954 4.449916 1.773991 1.794286 0.000000 3.266917 4.447858 2.811324 2.218821 2.964645 4.203957 4.278445 2.711431 2.613798 3.394347 1.103698 3.436594 3.399324 4.871996 4.835732 4.941141 4.957467 3.775104 2.312019 4.121475 4.157447 2.936820 0.000000 4.398705 3.717424 3.007152 2.205646 3.597025 4.354168 4.646134 3.981627 3.646230 3.112140 1.106234 2.608211 3.994391 5.215694 4.584490 5.009928 5.584281 5.083864 3.886177 4.109050 3.440890 2.543668 1.776471 0.000000 4.796074 3.466082 3.576246 2.200493 2.912863 4.629264 4.303231 3.443180 3.840651 4.326957 1.104858 2.782416 2.837360 5.549180 5.045123 4.598206 5.119417 4.475744 3.118757 5.279308 4.740900 4.012383 1.788915 1.785136 0.000000 5.266743 2.061409 2.916595 2.226101 3.595566 3.502453 3.904653 4.636715 4.284781 3.023653 2.727959 1.122995 4.033042 4.519510 3.163103 3.820539 5.004320 5.580224 5.050260 4.094803 2.613157 3.171329 3.703242 2.401921 3.193096 0.000000 1.4170149 0.8732259 0.8220934 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= 146 146 146 146 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4938 LenP2D= 17749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.58D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.890825965143 -538.987882625756 -0.097056660613 -539.076780680153 -0.088898054397 -538.528660583727 0.548120096426 -539.124046539439 -0.595385955712 -539.173548222217 -0.049501682778 -539.175352224489 -0.001804002272 -539.175419514740 -0.000067290251 -539.175425948900 -0.000006434160 -539.175336373299 0.000089575601 -539.175336595067 -0.000000221768 -539.175336629613 -0.000000034546 -539.175336944348 -0.000000314735 -539.175336953860 -0.000000009512 -539.175336954176 -0.000000000316 -539.175336954380 -0.000000000204 -539.175336954385 -0.000000000005 -539.175336954383 0.000000000002 -539.175336954 18 5.372751999444e+02 -2.789211839417e+03 9.465424050110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57440059e-02 -1.59923735e-01 -2.95780432e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046445517 0.018943167 -0.000660973 -0.036056274 -0.014961940 0.015181406 0.004044023 0.017384029 -0.003114118 -0.000309998 -0.005320250 0.001660984 -0.007398466 -0.025783170 0.008853839 0.001737252 -0.007252035 -0.003489557 -0.005225224 -0.005777708 0.001458676 -0.017314314 0.002383272 -0.009750000 -0.014772058 -0.006395293 0.000064771 0.003418377 0.003635622 -0.000978550 -0.001163176 0.003624323 0.005013813 0.022132760 0.009950641 -0.010669668 -0.005659286 -0.000475893 0.003238998 0.004657090 0.003197128 -0.003816472 -0.001694421 0.005835331 -0.004350510 -0.005412080 -0.003371788 -0.000023810 0.001716475 -0.005680411 0.001437135 0.004696690 -0.005363104 0.003206318 0.002809067 -0.001312177 0.007666105 0.004983034 0.000252306 -0.002578262 -0.005855632 0.002343983 -0.004477236 0.001189717 0.004274612 0.004431072 0.007201616 -0.000095993 0.001511330 -0.001167609 0.005981327 -0.000773110 -0.004563492 -0.002578755 0.001808437 0.001560413 0.006562776 -0.010850618 0.046445517 0.009971554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.187027085590 -539.187045422317 -0.000018336727 -539.187044631483 0.000000790834 -539.187045623812 -0.000000992329 -539.187045644748 -0.000000020935 -539.187045650321 -0.000000005573 -539.187045650506 -0.000000000186 -539.187045650533 -0.000000000026 -539.187045650545 -0.000000000012 -539.187045651 9 5.365010771568e+02 -2.771068581865e+03 9.380170508044e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.778281 -18.766038 -9.996265 -9.993879 -9.937235 -9.935048 -9.919570 -9.912264 -9.911455 -9.909700 -9.899944 -9.895530 -0.969493 -0.961378 -0.819202 -0.707898 -0.702975 -0.671079 -0.613123 -0.607570 -0.572275 -0.531920 -0.486522 -0.460879 -0.447306 -0.441643 -0.429366 -0.404371 -0.388855 -0.380409 -0.368423 -0.365642 -0.362205 -0.353994 -0.351342 -0.344612 -0.334378 -0.322191 -0.314945 -0.309821 -0.298107 -0.281271 -0.276812 -0.216740 -0.201806 -0.090238 -0.069011 0.062059 0.073238 0.080062 0.089569 0.097461 0.100351 0.114049 0.118888 0.123234 0.129219 0.133784 0.140327 0.147881 0.149925 0.169455 0.179638 0.182116 0.185313 0.189352 0.194365 0.217116 0.224590 0.227717 0.235647 0.240399 0.255862 0.271233 0.287540 0.288943 0.291833 0.304767 0.314932 0.334607 0.353514 0.360050 0.369058 0.379781 0.384220 0.402033 0.421273 0.423480 0.438729 0.444760 0.452379 0.476205 0.490956 0.503049 0.511145 0.519001 0.528009 0.545274 0.561493 0.583694 0.592014 0.632485 0.666795 0.696029 0.723380 0.780072 0.786538 0.832105 0.842066 0.853401 0.873250 0.889737 0.919648 0.923764 0.994377 1.001900 1.015994 1.046850 1.068855 1.093541 1.103491 1.121075 1.132630 1.142065 1.155546 1.192817 1.200046 1.219852 1.223849 1.233214 1.293376 1.327167 1.410527 1.481800 1.693859 1.712603 22.387368 22.523390 22.551211 22.598752 22.610673 22.623631 22.656181 22.664101 22.674367 22.694345 41.519481 41.547059 29.116962 29.116597 15.954777 15.955302 15.957250 15.957281 15.958231 15.955113 15.957501 15.956047 15.957561 15.955931 2.674294 2.654583 1.356059 1.393221 1.399742 1.515229 1.460574 1.435946 1.436262 1.435553 1.355657 1.462900 1.190684 1.031172 1.293802 1.654508 1.175426 1.448952 1.672167 1.206254 1.382250 1.386250 1.442842 1.393943 1.536005 1.607719 1.260935 1.478725 1.334991 1.475492 1.445090 2.228442 2.226315 2.055526 2.038906 1.099523 1.193640 1.280182 1.101730 1.234911 1.233250 1.138885 1.350314 1.213112 1.217031 1.279429 1.214648 1.254569 1.123126 1.249292 1.428568 1.131585 1.122710 1.508358 1.449251 1.354274 1.393337 1.348426 1.322810 1.224589 1.456414 1.487767 1.949159 1.561921 2.069404 1.575936 1.627582 1.893155 2.157377 1.915141 2.080129 2.067368 2.295825 2.134927 1.982016 1.971347 1.928134 2.297979 2.337635 2.477165 1.791832 2.219063 3.260419 2.106230 2.238032 2.266054 1.871789 1.938098 1.999489 1.758562 1.894723 2.298045 2.314413 2.568998 2.510763 2.664125 2.777804 2.599895 2.789399 2.852364 2.959280 3.041355 3.001164 2.978108 3.119079 2.792561 3.046795 2.682396 2.723646 2.685320 2.898718 2.769121 2.700310 2.933455 2.927018 2.688432 2.854266 2.830140 2.761039 3.011391 2.967857 2.965928 5.044773 5.130269 57.414526 57.401000 57.405430 57.412478 57.411280 57.397987 57.397368 57.385770 57.376454 57.391588 105.843982 105.842263 5.365010771568D+02 PT2210.600S 2017-04-14T03:18:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.148832 -0.161198 0.213417 0.298630 -0.245330 -0.573104 -0.496023 -0.558723 0.035661 -0.804783 -0.799614 -0.163804 0.286841 0.249069 0.265187 0.256159 0.225699 0.246728 0.277546 0.243182 0.208253 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 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0.23365 0.51325 0.21235 0.51568 0.27297 0.50769 0.24795 0.50785 0.22688 0.50588 0.24525 0.51047 0.27695 0.50990 0.26296 0.51073 0.24327 0.50882 0.26950 0.50898 0.25170 0.51063 0.31716 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.174173 -0.182912 0.196677 0.258940 -0.214804 -0.527416 -0.476497 -0.555593 0.068558 -0.801404 -0.772469 -0.143790 0.268978 0.239865 0.252862 0.274404 0.211358 0.244360 0.265261 0.248877 0.212578 0.227138 0.245997 0.221675 0.239326 0.172204 0.00000 -2.14508318e-01 1.37797298e-01 2.16660132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5452 0.3502 0.5507 0.8504 -93.3325 -68.1845 -68.1896 -6.7743 -4.2145 -1.0987 -16.7637 8.3844 8.3793 -6.7743 -4.2145 -1.0987 -5.0049 0.1501 15.1716 -0.9475 0.8352 7.0496 0.5559 0.2869 4.3904 0.7457 -1296.8015 -641.1336 -542.6869 -61.1099 -81.3744 -26.4508 0.7468 -24.6553 -4.5569 -272.8407 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0.000000002 0.000026919 0.000009579 -0.000026526 0.000022318 -0.000000020 0.000006255 -0.000008659 -0.000035395 -0.000005643 0.000021159 0.000004064 0.000052322 -0.000019476 152.1058 AuxInfo=1/0/N:10,11,7,6,8,12,5,9,3,4,2,1/CRV:6.3,8.3,11.1,12.1/rA:26O1O1CCCCCCC3CCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s1s3s8;s3;s4;s2s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000005528 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,11,7,6,8,12,5,9,3,4,2,1/CRV:6.3,8.3,11.1,12.1/rA:26O1O1CCCCCCC3CCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s1s3s8;s3;s4;s2s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15371.inp" -scrdir="/scratch/" chk=000005528-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 000005528 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000634 0.000128 0.011155 0.004024 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.496068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.3633817862 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:10,11,7,6,8,12,5,9,3,4,2,1/CRV:6.3,8.3,11.1,12.1/rA:26O1O1CCCCCCC3CCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s1s3s8;s3;s4;s2s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901746 0.000000 2.499910 3.567872 0.000000 3.569654 2.481931 1.590408 0.000000 3.632393 2.968000 2.321494 1.568785 0.000000 3.363930 3.457702 1.579415 2.444820 2.451630 0.000000 4.016078 3.050527 2.491255 2.442932 1.559752 1.570058 0.000000 2.503489 4.449119 2.486870 2.424735 1.552949 2.952333 2.502044 0.000000 1.252448 4.699819 1.549604 2.401939 2.405049 2.453340 2.898744 1.542107 0.000000 2.969967 4.378269 1.525931 2.701391 3.804478 2.626407 3.894386 3.865066 2.587419 0.000000 3.894629 3.450417 2.632202 1.552921 2.651634 3.891093 3.901847 3.000352 2.989562 3.258383 0.000000 4.937291 1.253960 2.577957 1.525214 2.609948 2.939703 2.959958 3.847900 3.803461 3.246290 2.451932 0.000000 4.592358 2.988203 3.366781 2.263605 1.100428 3.441140 2.247212 2.248312 3.404305 4.796874 2.998995 2.969100 0.000000 3.196941 4.542172 2.233298 3.413202 3.238403 1.103963 2.248147 3.316623 2.635380 3.012049 4.750645 4.032722 4.246223 0.000000 4.288898 3.187071 2.199575 2.880054 3.203988 1.106055 2.228146 3.971033 3.426143 2.771861 4.330460 2.797457 4.066179 1.779658 0.000000 5.066227 2.490695 3.236030 2.885497 2.205211 2.221376 1.100845 3.471207 3.917301 4.497677 4.354574 2.840597 2.505486 2.987295 2.377009 0.000000 4.181882 4.072082 3.263849 3.403168 2.212395 2.235472 1.104084 2.660610 3.240411 4.666750 4.754697 4.056328 2.734958 2.424767 2.993181 1.785814 0.000000 2.848085 5.173393 3.271879 3.409531 2.239817 3.321616 2.703762 1.104521 2.195461 4.647569 4.100306 4.729321 2.768555 3.404778 4.397421 3.697230 2.388153 0.000000 2.874950 4.970095 3.213813 2.869584 2.234513 3.970391 3.498806 1.106038 2.179261 4.423699 2.861185 4.324806 2.566021 4.375097 4.938935 4.367994 3.679859 1.777473 0.000000 2.728252 5.337649 2.164366 3.614130 4.459811 2.948895 4.365616 4.240087 2.771187 1.104549 4.191997 4.269742 5.521869 2.918683 3.174189 5.076247 4.943828 4.838731 4.849511 0.000000 4.032930 4.108304 2.190434 3.077513 4.284110 2.843043 4.157865 4.668570 3.542334 1.105071 3.763943 3.079887 5.205732 3.330957 2.537046 4.517464 5.029118 5.443596 5.290687 1.789991 0.000000 3.167119 4.787951 2.189763 2.942300 4.217538 3.581145 4.652805 4.155482 2.927818 1.105062 2.929586 3.554372 5.110780 4.022140 3.781323 5.264285 5.451416 5.057954 4.449916 1.773992 1.794286 0.000000 3.266917 4.447859 2.811324 2.218821 2.964645 4.203957 4.278444 2.711431 2.613798 3.394348 1.103699 3.436594 3.399324 4.871996 4.835733 4.941142 4.957467 3.775103 2.312020 4.121475 4.157447 2.936820 0.000000 4.398705 3.717424 3.007152 2.205646 3.597025 4.354168 4.646134 3.981627 3.646230 3.112141 1.106234 2.608211 3.994391 5.215695 4.584491 5.009928 5.584281 5.083863 3.886177 4.109050 3.440890 2.543668 1.776472 0.000000 4.796074 3.466083 3.576247 2.200493 2.912863 4.629265 4.303231 3.443180 3.840650 4.326957 1.104857 2.782416 2.837360 5.549180 5.045123 4.598206 5.119418 4.475743 3.118758 5.279309 4.740901 4.012384 1.788915 1.785136 0.000000 5.266743 2.061409 2.916595 2.226101 3.595565 3.502453 3.904652 4.636714 4.284780 3.023654 2.727959 1.122994 4.033041 4.519510 3.163103 3.820538 5.004319 5.580223 5.050260 4.094803 2.613157 3.171329 3.703242 2.401921 3.193096 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:10,11,7,6,8,12,5,9,3,4,2,1/CRV:6.3,8.3,11.1,12.1/rA:26O1O1CCCCCCC3CCC3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s1s3s8;s3;s4;s2s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4170148 0.8732259 0.8220934 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= 5050 NPrTT= 25494 LenC2= 4938 LenP2D= 17749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.58D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.909913140606 -538.999569985716 -0.089656845110 -539.071224827346 -0.071654841629 -538.612666470486 0.458558356860 -539.149308190913 -0.536641720427 -539.186650506021 -0.037342315109 -539.186951867821 -0.000301361800 -539.187005436697 -0.000053568876 -539.187009417516 -0.000003980819 -539.187156342036 -0.000146924520 -539.187156680138 -0.000000338101 -539.187156541281 0.000000138856 -539.187156743044 -0.000000201763 -539.187156754273 -0.000000011229 -539.187156754430 -0.000000000157 -539.187156754432 -0.000000000003 -539.187156754449 -0.000000000016 -539.187156754 17 5.365004211039e+02 -2.771067763245e+03 9.380168036004e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.73D+02 4.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 6.39D+01 1.37D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 1.07D-01 2.78D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 4.58D-05 5.04D-04. 43 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 2.21D-09 4.28D-06. 4 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 2.22D-13 9.88D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.62D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.747 3.382 101.999 1.850 -1.367 94.991 220.475 19.473 168.440 5.736 -2.096 153.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1170.900S 2017-04-14T03:23:51.000+02:00 -18.77828 -18.76603 -9.99628 -9.99388 -9.93726 -9.93506 -9.91958 -9.91227 -9.91146 -9.90972 -9.89995 -9.89553 -0.96949 -0.96138 -0.81921 -0.70790 -0.70298 -0.67108 -0.61313 -0.60757 -0.57228 -0.53192 -0.48653 -0.46088 -0.44731 -0.44165 -0.42937 -0.40437 -0.38886 -0.38041 -0.36843 -0.36564 -0.36221 -0.35399 -0.35134 -0.34461 -0.33437 -0.32219 -0.31495 -0.30983 -0.29811 -0.28127 -0.27681 -0.21674 -0.20180 -0.09024 -0.06901 0.06205 0.07323 0.08005 0.08956 0.09745 0.10035 0.11405 0.11888 0.12323 0.12921 0.13377 0.14032 0.14787 0.14991 0.16945 0.17963 0.18211 0.18531 0.18936 0.19436 0.21711 0.22459 0.22771 0.23564 0.24040 0.25587 0.27123 0.28754 0.28893 0.29183 0.30476 0.31490 0.33460 0.35352 0.36005 0.36907 0.37977 0.38421 0.40201 0.42128 0.42348 0.43873 0.44475 0.45238 0.47620 0.49093 0.50301 0.51114 0.51898 0.52799 0.54526 0.56148 0.58364 0.59195 0.63244 0.66676 0.69598 0.72338 0.78005 0.78652 0.83208 0.84207 0.85340 0.87325 0.88974 0.91964 0.92374 0.99437 1.00191 1.01595 1.04684 1.06885 1.09354 1.10348 1.12107 1.13261 1.14207 1.15554 1.19282 1.20005 1.21984 1.22384 1.23321 1.29339 1.32717 1.41053 1.48181 1.69386 1.71261 22.38736 22.52338 22.55120 22.59874 22.61066 22.62362 22.65617 22.66409 22.67435 22.69434 41.51948 41.54706 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.174208 -0.182869 0.197271 0.257558 -0.214309 -0.527519 -0.476511 -0.555799 0.068635 -0.801388 -0.772489 -0.143526 0.268935 0.239890 0.252878 0.274465 0.211297 0.244364 0.265338 0.248862 0.212572 0.227140 0.246078 0.221751 0.239393 0.172194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.174208 -0.182869 0.197271 0.257558 0.054626 -0.034751 0.009251 -0.046098 0.068635 -0.112815 -0.065267 0.028668 0.00000 -1.74875210e-01 1.49310703e-01 2.42995536e-01 1.13746640e+02 3.38160657e+00 1.01998606e+02 1.84964691e+00 -1.36734446e+00 9.49911420e+01 -15.0885 -0.0005 0.0005 0.0006 9.6671 24.8606 64.3429 99.4381 151.0648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.1884 99.2603 151.0594 167.6401 184.4890 212.5963 233.3771 245.7795 260.1466 317.9991 352.4907 373.9495 395.6976 491.9930 521.0852 536.1172 587.0418 613.8881 664.5225 708.5035 763.0673 823.0237 851.0106 862.2020 907.6749 915.8107 930.2929 951.9561 965.2603 1009.1717 1028.0313 1038.6802 1070.9698 1082.3501 1105.9723 1140.7534 1151.6400 1183.5716 1191.5008 1207.7014 1228.1764 1238.1995 1266.2527 1289.2540 1304.4289 1308.9374 1386.4400 1390.4139 1399.8021 1437.3152 1463.5158 1469.5680 1473.1782 1478.0203 1483.5385 1489.7759 1630.1633 1664.1210 2845.2634 2981.3072 2983.4280 2999.9363 3009.8808 3024.4343 3063.6963 3066.5418 3070.0272 3075.9007 3080.6017 3084.8103 3085.8341 3100.8007 5.5288 5.5228 1.2830 2.2088 1.2099 2.1323 2.5187 2.0496 3.1053 3.0315 2.5230 4.0104 2.1066 3.4345 3.9957 4.2957 3.2729 3.5337 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