Gaussian 09 GINC-KIMIK2079 CBGUSER 000255495 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,8,18,17,13,16,6,10,12,5,11,7,15,14,9,2,4,3,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:40OO1OOCCC3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s2s7;s7;s10;s11;s11;s3s12;s4s14;s13s15;s3;s4;s17;s18;s5;s6;s6;s8;s8;s8;s10;s12;s13;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29438.inp" -scrdir="/scratch/" chk=000255495.chk nprocshared=4 mem=3GB #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 000255495 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 5 9 9 14 17 15 18 6 8 21 7 22 23 9 10 24 25 26 11 27 12 13 14 28 16 29 15 16 30 19 31 32 20 33 34 35 36 37 38 39 40 1.4749 1.3896 1.2019 1.3693 1.467 1.3701 1.4663 1.5464 1.5153 1.1098 1.4977 1.1064 1.1079 1.4967 1.3364 1.0982 1.1005 1.0953 1.4723 1.0996 1.4173 1.3897 1.3857 1.086 1.4098 1.0883 1.4404 1.387 1.0858 1.5157 1.1032 1.1031 1.5158 1.103 1.1032 1.0954 1.0995 1.0997 1.0952 1.0997 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 14 15 1 1 1 6 6 8 5 5 5 7 7 22 6 6 9 5 5 5 24 24 25 1 1 2 7 7 11 10 10 12 11 11 14 11 11 16 3 3 12 4 4 14 13 13 15 3 3 3 19 19 31 4 4 4 20 20 33 17 17 17 35 35 36 18 18 18 38 38 39 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 17 18 6 8 21 8 21 21 7 22 23 22 23 23 9 10 10 24 25 26 25 26 26 2 7 7 11 27 27 12 13 13 14 28 28 16 29 29 12 15 15 14 16 16 15 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.2952 117.5043 117.4146 106.1563 106.6524 103.3451 114.4936 112.7318 112.409 105.2652 111.3091 112.185 111.4352 111.1672 105.6109 107.8171 129.025 123.1487 111.95 110.5977 111.8989 106.1844 108.0561 107.8981 119.1619 109.2459 131.5905 124.7493 120.2959 114.9523 118.2238 121.3205 120.4447 119.3867 119.1586 121.4539 120.5985 120.4671 118.9287 126.7462 113.1863 120.0675 113.183 126.9462 119.8708 119.6288 118.9632 121.4078 102.6981 108.5092 108.4746 112.902 112.918 110.8574 102.7076 108.4887 108.538 112.8943 112.8818 110.8542 111.4844 111.2 111.1574 108.2609 108.2309 106.3021 111.523 111.1395 111.1795 108.2464 108.2762 106.2693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 5 5 17 17 14 14 14 18 18 15 15 15 1 1 1 8 8 8 21 21 21 1 1 1 6 6 6 21 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 7 7 27 27 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 3 3 12 12 4 4 14 14 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 5 5 9 9 14 14 17 17 17 15 15 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 6 8 21 2 7 12 15 19 31 32 14 16 20 33 34 7 22 23 7 22 23 7 22 23 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 1 2 1 2 11 27 11 27 12 13 12 13 14 28 14 28 16 29 16 29 3 15 3 15 15 30 15 30 4 16 4 16 13 30 13 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -4.3939 118.0983 -123.2228 -178.1192 2.3003 -1.3505 178.6895 -179.4178 -59.6751 60.8367 -178.5541 1.4858 179.2826 -60.988 59.5451 4.6503 -116.2182 125.682 -112.7262 126.4053 8.3055 117.1028 -3.7656 -121.8654 -65.6709 52.5258 172.8517 51.4218 169.6185 -70.0555 -178.2487 -60.052 60.2739 -3.3961 175.5101 117.3896 -63.7042 -125.0916 53.8146 0.8385 -178.6717 -178.1466 2.3433 0.6268 -178.7639 179.383 -0.0077 -122.8381 58.3652 56.5817 -122.215 -179.344 0.9663 -0.5364 179.7739 178.8799 -0.2459 0.1098 -179.016 -179.4235 0.5341 0.2589 -179.7836 0.3168 -179.5548 179.4558 -0.4158 -0.1132 179.8501 179.9238 -0.1129 179.6431 -0.4885 -0.3147 179.5537 179.8709 -59.2084 59.0178 63.2264 -175.8529 -57.6267 -63.518 57.4027 175.6289 -179.9312 -59.0442 59.1161 63.4466 -175.6664 -57.5061 -63.2564 57.6305 175.7909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10836 LenP2D= 33954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.39D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00456 0.00529 0.00559 0.00654 0.00776 0.00874 0.01041 0.01400 0.01718 0.01880 0.01973 0.01984 0.02026 0.02060 0.02063 0.02109 0.02132 0.02184 0.02196 0.02402 0.03362 0.03448 0.03909 0.04562 0.05242 0.05469 0.05508 0.05533 0.05730 0.05731 0.05750 0.05761 0.05780 0.05783 0.05799 0.05916 0.07992 0.08252 0.09412 0.10944 0.10996 0.13425 0.13528 0.14737 0.15640 0.15763 0.15990 0.16000 0.16000 0.16000 0.16005 0.16011 0.16025 0.16038 0.16060 0.16097 0.16231 0.20331 0.21961 0.22409 0.22608 0.23004 0.23781 0.23877 0.24332 0.24724 0.25006 0.25049 0.25239 0.26045 0.26510 0.27469 0.29402 0.30556 0.30778 0.31083 0.31989 0.32335 0.32593 0.32718 0.32852 0.33206 0.33329 0.33339 0.33343 0.33389 0.33638 0.33717 0.33727 0.33738 0.33771 0.33887 0.34103 0.34202 0.34218 0.34249 0.35292 0.35369 0.35975 0.36152 0.36605 0.38316 0.40682 0.41799 0.43022 0.45396 0.46576 0.47529 0.47969 0.50352 0.51081 0.59919 0.97080 RFO step: Lambda=-3.49091538D-08. 1 2 3 0.00234318 0.00000286 0.00000000 0.00000919 0.00000911 0.00000911 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.83899 2.68425 2.35789 2.63847 2.79363 2.63169 2.79568 2.94465 2.88536 2.09130 2.86169 2.08785 2.09533 2.81881 2.59125 2.08664 2.08455 2.09007 2.76478 2.08160 2.70452 2.68594 2.65693 2.06850 2.66382 2.06279 2.71391 2.67275 2.06676 2.88315 2.09696 2.09691 2.88302 2.09643 2.09645 2.08846 2.08454 2.08455 2.08859 2.08441 2.08437 1.92168 2.05165 2.05598 1.84563 1.89223 1.84188 2.01409 1.92713 1.93247 1.81656 1.93977 1.92128 1.96913 1.94099 1.87662 1.89919 2.29920 2.08479 1.92968 1.93296 1.92135 1.89120 1.89557 1.89209 2.12327 1.89845 2.26138 2.27563 1.99027 2.01728 2.04934 2.17659 2.05721 2.12771 2.06250 2.09297 2.10832 2.10471 2.06988 2.18347 2.01740 2.08231 2.02250 2.18167 2.07900 2.11174 2.07855 2.09288 1.86124 1.90900 1.90864 1.94407 1.94418 1.89618 1.86007 1.90696 1.90804 1.94518 1.94491 1.89799 1.92014 1.93078 1.93085 1.89534 1.89548 1.89035 1.92086 1.93057 1.93076 1.89539 1.89544 1.88991 0.24861 2.41812 -1.79405 3.03460 -0.11909 0.00582 -3.13337 3.14021 -1.03864 1.03593 3.13466 -0.00158 3.13630 -1.04303 1.03217 -0.27233 -2.39673 1.80923 -2.36355 1.79524 -0.28199 1.71196 -0.41243 -2.48966 -1.08077 1.01575 3.10797 0.98470 3.08122 -1.10975 -3.09353 -0.99701 1.09521 0.20947 -2.93350 2.31425 -0.82871 -1.85863 1.28159 -0.06439 3.06384 3.07838 -0.07658 -0.02238 3.11564 3.11772 -0.02745 3.01471 -0.13767 -0.12326 3.00754 -3.13944 -0.00215 0.01219 -3.13371 -3.13656 -0.02064 -0.00581 3.11012 3.13639 -0.00769 -0.00082 3.13829 -0.00495 3.13238 -3.12138 0.01595 -0.00054 3.13604 -3.13988 -0.00330 -3.13753 0.00837 0.00957 -3.12771 -3.14073 -1.04664 1.04815 1.06076 -3.12834 -1.03355 -1.05941 1.03468 3.12948 3.13992 -1.04879 1.04526 1.06079 -3.12792 -1.03387 -1.06299 1.03149 3.12554 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00002 0.00000 0.00004 0.00003 0.00003 -0.00005 -0.00003 -0.00001 0.00009 -0.00007 0.00001 -0.00011 0.00006 0.00002 0.00003 -0.00002 0.00000 0.00007 -0.00003 0.00000 -0.00001 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0.00005 0.00013 -0.00009 -0.00015 -0.00018 -0.00024 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00004 -0.00010 -0.00007 -0.00008 0.00031 0.00030 0.00030 0.00029 0.00028 0.00028 0.00025 0.00024 0.00024 0.00016 -0.00006 0.00003 -0.00001 -0.00005 0.00001 -0.00005 -0.00002 0.00008 -0.00007 -0.00002 -0.00004 0.00003 0.00006 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00003 0.00000 -0.00008 -0.00005 -0.00005 0.00021 -0.00003 -0.00004 0.00004 0.00010 0.00009 -0.00002 -0.00015 0.00001 0.00000 -0.00001 -0.00017 0.00003 0.00001 0.00004 0.00007 0.00003 0.00003 0.00002 -0.00005 0.00014 -0.00009 -0.00005 -0.00007 0.00008 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00031 0.00020 0.00010 0.00001 -0.00020 -0.00066 -0.00050 0.00029 0.00035 0.00034 0.00019 0.00029 -0.00040 -0.00040 -0.00042 -0.00029 -0.00040 -0.00029 -0.00016 -0.00026 -0.00016 -0.00025 -0.00036 -0.00025 -0.00018 -0.00022 -0.00016 -0.00027 -0.00032 -0.00026 -0.00006 -0.00010 -0.00005 0.00018 -0.00035 0.00025 -0.00029 0.00010 -0.00044 0.00001 -0.00022 0.00046 0.00024 0.00036 0.00043 -0.00022 -0.00016 0.00076 0.00065 0.00070 0.00058 -0.00001 0.00003 0.00009 0.00013 -0.00006 -0.00016 -0.00018 -0.00027 0.00029 0.00012 0.00025 0.00008 0.00005 -0.00001 0.00014 0.00008 -0.00031 -0.00040 -0.00016 -0.00025 0.00006 0.00013 0.00016 0.00023 0.00020 0.00015 0.00016 0.00014 0.00010 0.00011 0.00020 0.00015 0.00017 -0.00049 -0.00047 -0.00047 -0.00049 -0.00047 -0.00047 -0.00043 -0.00041 -0.00041 0.00002 -0.00007 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00008 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00003 0.00008 -0.00007 -0.00003 -0.00012 0.00017 -0.00003 0.00011 -0.00005 0.00010 -0.00003 0.00002 -0.00012 0.00007 -0.00004 -0.00003 -0.00010 0.00000 0.00000 0.00003 0.00004 0.00003 0.00001 0.00003 -0.00004 0.00007 -0.00005 -0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00098 -0.00112 -0.00120 0.00043 0.00035 -0.00018 -0.00011 -0.00002 0.00002 0.00000 0.00009 0.00011 -0.00029 -0.00028 -0.00029 0.00119 0.00119 0.00132 0.00130 0.00130 0.00143 0.00128 0.00128 0.00141 -0.00018 -0.00020 -0.00017 -0.00021 -0.00023 -0.00019 -0.00009 -0.00011 -0.00008 -0.00101 -0.00151 -0.00102 -0.00153 -0.00119 -0.00170 0.00044 0.00036 0.00088 0.00079 0.00033 0.00054 -0.00022 -0.00001 0.00156 0.00157 0.00135 0.00135 -0.00007 0.00003 -0.00007 0.00003 -0.00007 0.00011 -0.00007 0.00011 0.00023 0.00016 0.00013 0.00006 0.00011 0.00010 -0.00007 -0.00008 -0.00016 -0.00018 -0.00011 -0.00012 -0.00003 -0.00002 -0.00001 -0.00001 0.00011 0.00009 0.00010 0.00008 0.00006 0.00007 0.00010 0.00008 0.00009 -0.00018 -0.00017 -0.00017 -0.00020 -0.00019 -0.00019 -0.00018 -0.00017 -0.00017 2.83901 2.68418 2.35791 2.63846 2.79361 2.63169 2.79566 2.94468 2.88544 2.09126 2.86166 2.08787 2.09533 2.81881 2.59126 2.08662 2.08455 2.09008 2.76476 2.08161 2.70452 2.68595 2.65693 2.06850 2.66381 2.06278 2.71391 2.67274 2.06676 2.88315 2.09696 2.09692 2.88302 2.09643 2.09646 2.08846 2.08454 2.08455 2.08858 2.08441 2.08437 1.92178 2.05164 2.05595 1.84571 1.89215 1.84185 2.01397 1.92731 1.93244 1.81666 1.93972 1.92138 1.96910 1.94101 1.87649 1.89926 2.29916 2.08476 1.92958 1.93296 1.92136 1.89123 1.89561 1.89212 2.12328 1.89848 2.26135 2.27570 1.99022 2.01726 2.04930 2.17663 2.05720 2.12772 2.06250 2.09296 2.10832 2.10474 2.06986 2.18346 2.01742 2.08231 2.02252 2.18165 2.07901 2.11175 2.07856 2.09287 1.86124 1.90902 1.90864 1.94409 1.94416 1.89617 1.86008 1.90697 1.90803 1.94518 1.94491 1.89797 1.92013 1.93077 1.93086 1.89534 1.89549 1.89035 1.92085 1.93058 1.93074 1.89540 1.89545 1.88991 0.24763 2.41701 -1.79525 3.03503 -0.11875 0.00564 -3.13348 3.14019 -1.03863 1.03594 3.13475 -0.00148 3.13602 -1.04330 1.03188 -0.27114 -2.39554 1.81055 -2.36225 1.79654 -0.28056 1.71325 -0.41115 -2.48825 -1.08094 1.01555 3.10780 0.98450 3.08099 -1.10994 -3.09361 -0.99712 1.09513 0.20846 -2.93502 2.31323 -0.83024 -1.85983 1.27989 -0.06395 3.06419 3.07926 -0.07579 -0.02205 3.11618 3.11750 -0.02746 3.01627 -0.13611 -0.12191 3.00890 -3.13951 -0.00212 0.01212 -3.13368 -3.13663 -0.02053 -0.00587 3.11023 3.13662 -0.00752 -0.00069 3.13835 -0.00484 3.13248 -3.12145 0.01587 -0.00070 3.13586 -3.13998 -0.00342 -3.13756 0.00835 0.00956 -3.12772 -3.14061 -1.04655 1.04825 1.06084 -3.12828 -1.03348 -1.05930 1.03476 3.12956 3.13974 -1.04896 1.04509 1.06059 -3.12811 -1.03406 -1.06316 1.03132 3.12537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.009394 0.002343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 5 9 9 14 17 15 18 6 8 21 7 22 23 9 10 24 25 26 11 27 12 13 14 28 16 29 15 16 30 19 31 32 20 33 34 35 36 37 38 39 40 1.5023 1.4204 1.2477 1.3962 1.4783 1.3926 1.4794 1.5582 1.5269 1.1067 1.5143 1.1048 1.1088 1.4916 1.3712 1.1042 1.1031 1.106 1.4631 1.1015 1.4312 1.4213 1.406 1.0946 1.4096 1.0916 1.4361 1.4144 1.0937 1.5257 1.1097 1.1096 1.5256 1.1094 1.1094 1.1052 1.1031 1.1031 1.1052 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 14 15 1 1 1 6 6 8 5 5 5 7 7 22 6 6 9 5 5 5 24 24 25 1 1 2 7 7 11 10 10 12 11 11 14 11 11 16 3 3 12 4 4 14 13 13 15 3 3 3 19 19 31 4 4 4 20 20 33 17 17 17 35 35 36 18 18 18 38 38 39 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 17 18 6 8 21 8 21 21 7 22 23 22 23 23 9 10 10 24 25 26 25 26 26 2 7 7 11 27 27 12 13 13 14 28 28 16 29 29 12 15 15 14 16 16 15 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.1041 117.5508 117.7989 105.7469 108.4166 105.5317 115.3987 110.4165 110.7221 104.0811 111.1407 110.0812 112.8231 111.2106 107.5223 108.8157 131.7345 119.4497 110.5623 110.7504 110.0855 108.3578 108.6083 108.4089 121.6545 108.7733 129.5678 130.3842 114.034 115.5816 117.4186 124.7092 117.8694 121.9087 118.1724 119.9184 120.7978 120.5907 118.5956 125.1034 115.5886 119.3078 115.8806 125.0007 119.118 120.9938 119.0924 119.9134 106.6411 109.3778 109.357 111.3868 111.3933 108.6432 106.5741 109.2607 109.3225 111.4507 111.435 108.7468 110.0161 110.6257 110.6294 108.5951 108.6031 108.3088 110.057 110.6133 110.6242 108.5981 108.6009 108.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 9 5 5 17 17 14 14 14 18 18 15 15 15 1 1 1 8 8 8 21 21 21 1 1 1 6 6 6 21 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 7 7 27 27 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 3 3 12 12 4 4 14 14 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 5 5 9 9 14 14 17 17 17 15 15 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 8 21 2 7 12 15 19 31 32 14 16 20 33 34 7 22 23 7 22 23 7 22 23 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 1 2 1 2 11 27 11 27 12 13 12 13 14 28 14 28 16 29 16 29 3 15 3 15 15 30 15 30 4 16 4 16 13 30 13 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 14.244 138.5482 -102.7917 173.8698 -6.8236 0.3334 -179.5288 179.9206 -59.5097 59.3547 179.6028 -0.0908 179.6968 -59.761 59.1392 -15.6035 -137.3224 103.6613 -135.4215 102.8597 -16.1566 98.0883 -23.6305 -142.6468 -61.9234 58.1984 178.0735 56.4193 176.541 -63.5839 -177.246 -57.1243 62.7508 12.0015 -168.0773 132.597 -47.4817 -106.4918 73.4294 -3.6893 175.545 176.3781 -4.3875 -1.282 178.513 178.6324 -1.5726 172.7302 -7.8881 -7.0621 172.3195 -179.8765 -0.1234 0.6985 -179.5483 -179.7119 -1.1825 -0.3328 178.1966 179.7021 -0.4404 -0.0468 179.8107 -0.2834 179.4719 -178.8416 0.9137 -0.0309 179.6817 -179.9017 -0.189 -179.7671 0.4796 0.5485 -179.2048 -179.9505 -59.9681 60.0548 60.7769 -179.2407 -59.2178 -60.6994 59.283 179.3059 179.904 -60.0914 59.8889 60.7787 -179.2167 -59.2364 -60.9046 59.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.98358 0.36828 0.46043 0.13523 1.13244 0.85922 0.97506 0.82787 1.27993 1.02730 1.10516 0.40623 0.35553 0.21928 1.13232 0.85931 0.94722 0.90110 1.16321 1.08017 1.19956 0.34474 0.23977 0.35876 1.13232 0.85931 0.94777 0.89967 1.06406 1.17635 1.20156 0.24522 0.33698 0.35798 1.17446 0.81405 0.74919 0.54393 0.85973 0.94118 0.74366 0.06193 0.11753 0.01747 1.17419 0.81415 0.72131 0.67989 0.88025 0.93988 0.88643 0.09677 0.24452 0.12105 1.17434 0.81399 0.75485 0.37803 0.91331 0.80387 0.89710 0.01116 0.23202 -0.19581 1.17421 0.81432 0.72968 0.67246 0.93671 0.87392 0.92100 0.24472 0.13625 0.20877 1.17453 0.81385 0.80444 0.21330 0.88752 0.75434 0.85181 0.18685 0.16184 0.05382 1.17436 0.81389 0.74899 0.60396 0.92422 0.73817 0.95745 0.07479 0.22971 0.17859 1.17428 0.81392 0.75148 0.41286 0.90215 0.88158 0.84813 -0.14093 -0.12426 0.03415 1.17425 0.81399 0.74080 0.55839 0.89900 0.90131 0.86547 0.09974 0.22262 0.26431 1.17432 0.81399 0.74623 0.55679 0.91531 0.89094 0.83155 0.16012 0.16560 0.18840 1.17434 0.81388 0.77175 0.28748 0.87459 0.83108 0.86722 0.05247 0.00981 0.10663 1.17434 0.81391 0.77227 0.29757 0.79358 0.91941 0.85977 0.00612 0.05517 0.11776 1.17427 0.81409 0.74490 0.51386 0.91205 0.89151 0.85788 0.02058 0.17645 0.25242 1.17441 0.81417 0.75073 0.60695 0.93931 0.79427 0.85782 0.10416 0.07701 0.12676 1.17441 0.81417 0.75066 0.60627 0.89993 0.82522 0.86640 0.07468 0.10830 0.12899 1.17420 0.81430 0.72628 0.68451 0.87421 0.91988 0.93668 0.14044 0.19818 0.22543 1.17420 0.81431 0.72648 0.68408 0.86516 0.92888 0.93662 0.12491 0.21239 0.22624 0.51644 0.24837 0.51145 0.24479 0.50706 0.24513 0.51094 0.25917 0.50950 0.24366 0.51216 0.27052 0.50948 0.22565 0.51868 0.21249 0.51957 0.23696 0.51965 0.22713 0.51668 0.27096 0.51699 0.27243 0.51702 0.27351 0.51661 0.27169 0.51190 0.28018 0.50956 0.25492 0.50940 0.25417 0.51202 0.28086 0.50933 0.25378 0.50946 0.25453 -4.9667 -0.2039 4.0991 6.4430 -138.4350 -106.9806 -114.0553 -2.6614 17.1172 8.7246 -18.6113 12.8430 5.7683 -2.6614 17.1172 8.7246 -153.9600 74.3307 -19.1077 -6.8668 44.4253 98.5434 -20.3362 25.2415 -14.6069 -26.6682 -9305.2750 -1351.8069 -1344.5349 -142.8330 330.3105 0.7311 -242.7537 69.7581 -274.8282 -1549.2224 -1647.2284 -424.1615 -30.5244 17.9765 -12.8103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,19,8,18,17,13,16,6,10,12,5,11,7,15,14,9,2,4,3,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:40OO1OOCCC3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s2s7;s7;s10;s11;s11;s3s12;s4s14;s13s15;s3;s4;s17;s18;s5;s6;s6;s8;s8;s8;s10;s12;s13;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331259 0.000000 8.600867 7.537295 0.000000 9.074141 8.653522 2.647060 0.000000 1.502329 3.579770 8.506605 8.552484 0.000000 2.440441 3.664536 7.093481 7.019485 1.558244 0.000000 2.367793 2.480524 6.273241 6.741989 2.422718 1.514341 0.000000 2.457170 4.679920 9.671727 9.477675 1.526867 2.607762 3.689249 0.000000 1.420444 1.247743 7.386802 8.135073 2.396178 2.444448 1.491648 3.590274 0.000000 3.649608 2.970851 4.959882 5.714579 3.772659 2.634024 1.371229 5.020671 2.473166 0.000000 4.940395 4.426885 3.788081 4.255847 4.745056 3.327356 2.573025 5.890996 3.891196 1.463057 0.000000 6.116743 5.164732 2.486755 3.689245 6.083963 4.727593 3.794818 7.282592 4.914170 2.473297 1.431169 0.000000 5.399518 5.429523 4.232856 3.762491 4.815281 3.268129 3.166894 5.745160 4.643789 2.555176 1.421338 2.443405 0.000000 7.390769 6.563628 1.396218 2.397480 7.195321 5.746106 5.032298 8.321399 6.254343 3.784521 2.480364 1.405986 2.839479 0.000000 7.695064 7.275220 2.396664 1.392632 7.228303 5.700165 5.354446 8.202895 6.742516 4.326695 2.865705 2.452769 2.457799 1.436137 0.000000 6.803741 6.772622 3.696374 2.489858 6.151364 4.608522 4.569751 7.004861 6.040104 3.831810 2.461494 2.812629 1.409631 2.457582 1.414356 0.000000 8.730318 7.314244 1.478325 4.124879 8.878520 7.593184 6.529807 10.129414 7.407497 5.164043 4.324140 2.892973 5.144175 2.458510 3.752652 4.915302 0.000000 9.697019 9.583558 4.125840 1.479410 8.977130 7.452064 7.458690 9.739485 8.918990 6.616950 5.168436 4.911649 4.307204 3.755672 2.459630 2.897732 5.603029 0.000000 10.245997 8.766045 2.409362 4.764409 10.398256 9.103468 8.055161 11.649170 8.913436 6.689696 5.815786 4.388519 6.528389 3.721191 4.795397 6.103525 1.525698 6.170568 0.000000 11.190940 10.975948 4.760561 2.409117 10.493104 8.968795 8.925040 11.264155 10.369115 8.013381 6.551770 6.096457 5.796644 4.795525 3.719261 4.392724 6.166506 1.525626 6.375704 0.000000 2.090955 4.056260 8.805591 8.844849 1.106669 2.203626 3.001759 2.179867 2.962421 4.248339 5.161058 6.443362 5.223070 7.522177 7.550625 6.500465 9.170063 9.255291 10.667846 10.749245 0.000000 3.306671 4.475114 6.867837 6.560526 2.211479 1.104845 2.193597 3.227620 3.294340 2.971637 3.291650 4.659647 2.962131 5.512216 5.308825 4.163652 7.496506 6.895114 8.968514 8.399458 2.380723 0.000000 3.064866 4.258374 7.236529 6.932846 2.200919 1.108803 2.176618 2.637364 3.103933 3.084081 3.546858 4.962866 3.229129 5.864371 5.665347 4.477404 7.842415 7.244591 9.333791 8.766803 3.046797 1.785440 0.000000 2.724380 4.657046 9.610889 9.431928 2.175980 2.848250 3.759646 1.104201 3.657269 5.010037 5.867435 7.238157 5.733756 8.271494 8.162415 6.981421 10.061154 9.702180 11.574031 11.220549 3.097882 3.668017 2.512054 0.000000 2.696161 4.985815 10.607329 10.518604 2.177525 3.554138 4.465114 1.103095 4.046197 5.831714 6.821615 8.180732 6.773629 9.278705 9.227266 8.056666 10.984131 10.808019 12.508529 12.332352 2.511778 4.148287 3.710011 1.789782 0.000000 3.426512 5.614470 9.859244 9.375008 2.171290 2.896604 4.250152 1.106018 4.449588 5.501497 6.148745 7.573586 5.753564 8.477923 8.177985 6.888151 10.458928 9.475801 11.959117 10.986674 2.539270 3.191184 2.794276 1.794976 1.791833 0.000000 3.947302 2.565185 4.975180 6.208538 4.432098 3.543914 2.079425 5.709933 2.570177 1.101538 2.178462 2.616106 3.493554 4.020740 4.865775 4.637415 4.857976 7.270469 6.355756 8.583573 4.880254 3.971471 4.027855 5.661972 6.404965 6.324840 0.000000 6.168650 4.830529 2.761626 4.565917 6.387134 5.189063 4.004967 7.657857 4.845366 2.642843 2.173850 1.094601 3.429152 2.170287 3.448656 3.907144 2.564930 5.882101 4.081273 6.965715 6.733298 5.251814 5.527129 7.607033 8.470077 8.079917 2.311413 0.000000 4.890789 5.369380 5.323093 4.641524 4.086580 2.553291 2.934144 4.851316 4.399277 2.822301 2.188810 3.443936 1.091583 3.930616 3.433639 2.156748 6.217681 4.934042 7.616056 6.457599 4.535892 2.211243 2.359281 4.859925 5.911135 4.756090 3.892969 4.344661 0.000000 7.340434 7.582232 4.571647 2.765303 6.504918 4.998543 5.252772 7.186025 6.740996 4.714730 3.444098 3.906225 2.163887 3.452461 2.177006 1.093684 5.884670 2.571386 6.972260 4.088020 6.835197 4.454606 4.735364 7.170179 8.259743 6.907660 5.605541 5.000680 2.463909 0.000000 8.293477 6.850478 2.122588 4.626708 8.484494 7.299805 6.187982 9.826328 6.979855 4.863063 4.193571 2.834698 5.147906 2.743132 4.085486 5.102305 1.109663 6.084016 2.189489 6.743186 8.668779 7.165867 7.700611 9.859841 10.620428 10.184168 4.485486 2.319198 6.182277 6.113078 0.000000 8.367891 6.812989 2.122306 4.619018 8.640511 7.389743 6.232171 9.834846 7.003986 4.868578 4.196540 2.836553 5.144493 2.741695 4.079712 5.094353 1.109640 6.072127 2.189552 6.733660 9.043165 7.453077 7.568386 9.665849 10.674350 10.245480 4.443091 2.325472 6.171467 6.100091 1.802748 0.000000 9.505682 9.488785 4.619644 2.121829 8.762069 7.231316 7.326105 9.383827 8.784291 6.572344 5.172538 5.095000 4.187280 4.084047 2.745754 2.844195 6.071315 1.109381 6.733930 2.190013 9.148149 6.768860 6.865036 9.246169 10.475090 9.102262 7.281077 6.102710 4.679501 2.332150 6.623949 6.359919 0.000000 9.433811 9.516192 4.627568 2.122626 8.597050 7.127110 7.282520 9.360898 8.761729 6.565472 5.165276 5.095588 4.176585 4.086215 2.742333 2.835216 6.083763 1.109395 6.749286 2.189827 8.766930 6.436112 6.995854 9.435271 10.407238 9.015674 7.308694 6.106381 4.674842 2.325386 6.386309 6.622571 1.803489 0.000000 10.572620 8.906629 3.382696 5.844983 10.864782 9.656648 8.494620 12.152975 9.200120 7.137687 6.446625 5.021974 7.312879 4.590305 5.777538 7.028918 2.168740 7.265233 1.105168 7.476869 11.126822 9.592175 9.941380 12.073989 12.957493 12.542929 6.646228 4.495723 8.385019 7.948232 2.535358 2.534943 7.808588 7.825856 0.000000 10.760615 9.321135 2.659485 4.670697 10.876318 9.518609 8.523792 12.043192 9.435560 7.158112 6.197603 4.808361 6.783358 3.988035 4.886849 6.230728 2.174918 5.993239 1.103092 6.057616 11.227363 9.414143 9.627112 11.885990 12.945612 12.326603 6.883540 4.627878 7.863549 7.020047 3.105494 2.534074 6.464037 6.723514 1.793236 0.000000 10.703194 9.348072 2.660263 4.679095 10.753798 9.449611 8.491773 12.036346 9.417647 7.154371 6.195766 4.807416 6.786269 3.989437 4.892256 6.237717 2.174968 6.006090 1.103096 6.069142 10.930503 9.190440 9.730728 12.043070 12.901544 12.276235 6.910595 4.624673 7.872298 7.031869 2.533636 3.105571 6.722776 6.493689 1.793329 1.788331 0.000000 11.794317 11.750655 5.841996 3.383206 10.990331 9.489029 9.596134 11.658028 11.066417 8.784857 7.337652 7.024062 6.433069 5.779108 4.590598 5.027845 7.261698 2.169247 7.476607 1.105232 11.235585 8.875909 9.224102 11.619637 12.731888 11.286853 9.433312 7.943730 6.958605 4.504633 7.820749 7.808741 2.536762 2.537346 8.576333 7.136328 7.150380 0.000000 11.496494 11.203011 4.673482 2.659568 10.827556 9.329667 9.216804 11.704142 10.638237 8.255757 6.804254 6.225626 6.170992 4.889269 3.984029 4.808424 6.000756 2.174644 6.071049 1.103020 10.993003 8.699523 9.251053 11.740158 12.745268 11.445193 8.766153 7.019091 6.899404 4.630064 6.484215 6.721253 3.105572 2.533134 7.152481 5.858527 5.588304 1.793264 0.000000 11.555076 11.179568 4.664147 2.658039 10.958178 9.409055 9.250882 11.722801 10.656493 8.260827 6.809346 6.224341 6.178179 4.886462 3.985787 4.813710 5.986571 2.174768 6.052113 1.103002 11.297028 8.946685 9.153739 11.590505 12.800711 11.513575 8.742765 7.014923 6.902821 4.633906 6.714876 6.463312 2.534379 3.105517 7.131746 5.559341 5.848662 1.793281 1.787917 0.000000 0.5468431 0.1364325 0.1100974 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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10630 LenP2D= 33058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.68D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.977737086680 -921.116179984394 -0.138442897714 -921.228924371594 -0.112744387199 -920.465047858585 0.763876513009 -921.306199293434 -0.841151434849 -921.369740878748 -0.063541585314 -921.379251733950 -0.009510855202 -921.379928428296 -0.000676694346 -921.379977136423 -0.000048708127 -921.379985480749 -0.000008344325 -921.379805492587 0.000179988162 -921.379807670944 -0.000002178357 -921.379806606975 0.000001063969 -921.379807961444 -0.000001354470 -921.379808001655 -0.000000040211 -921.379808002967 -0.000000001311 -921.379808002999 -0.000000000032 -921.379808003072 -0.000000000074 -921.379808003 18 9.179081858547e+02 -5.143965171058e+03 1.807914550094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95406797e+00 -8.02374122e-02 1.61271022e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011078159 -0.000415042 0.006178098 0.013412014 0.001406279 -0.072735916 -0.005957240 -0.005448019 -0.001864260 -0.007357335 0.000303469 0.002191043 0.004381441 0.004081251 0.006723471 -0.011386569 0.003930160 0.013279423 0.024721875 0.000526635 0.005964089 0.006808088 -0.006069994 0.005213565 -0.019309830 0.001667583 0.042171388 -0.018079439 0.001135216 -0.017647038 0.008518306 -0.006432242 -0.006903110 0.004900185 0.002123963 -0.003920229 -0.002044010 0.007607486 0.009606136 -0.005836858 0.012356810 0.011222109 0.003426538 -0.014716327 -0.010955538 0.005978883 0.008662553 0.003926118 -0.008232499 0.003289277 0.005239198 -0.004101853 -0.008162348 -0.004188456 -0.004829484 -0.006347535 -0.003261045 -0.007704000 0.001411071 0.003177555 -0.004324358 -0.004489868 0.003581856 0.001859135 -0.001046872 0.000162155 0.002119105 0.000310052 0.000272836 -0.004360340 -0.001298194 -0.003575229 0.002767319 0.001577561 0.000843347 -0.002975232 0.000714155 0.006264440 0.006013165 -0.003006658 -0.000415284 0.001449250 -0.003829048 -0.003328911 0.003427954 0.002888007 -0.000064890 -0.002343740 0.003788634 0.003122304 0.002204189 -0.002369497 -0.004086596 0.002903750 -0.003947963 -0.002207447 0.000105085 0.003539447 0.004133049 -0.000378842 0.004852936 0.001846851 0.000698394 -0.005259309 -0.004120511 0.002074704 -0.001140129 0.003126741 0.000308105 0.002961847 -0.002422385 -0.002950372 0.004628733 0.004087483 0.000681484 0.002081833 -0.003151727 0.002334870 -0.001865913 0.002515316 0.072735916 0.009897836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.401711935952 -921.402006132106 -0.000294196154 -921.401996238274 0.000009893832 -921.402007940182 -0.000011701908 -921.402168771104 -0.000160830923 -921.402169807554 -0.000001036450 -921.402169315888 0.000000491666 -921.402170782736 -0.000001466848 -921.402170938895 -0.000000156159 -921.402170939598 -0.000000000703 -921.402170939631 -0.000000000032 -921.402170939668 -0.000000000038 -921.402170940 12 9.169388210072e+02 -5.080565156841e+03 1.776740929056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799922 -18.793639 -18.788563 -18.742208 -10.010422 -9.975608 -9.972098 -9.967379 -9.964876 -9.959555 -9.925312 -9.923142 -9.920086 -9.919841 -9.917477 -9.914620 -9.914019 -9.898875 -9.897146 -9.894792 -0.986835 -0.983946 -0.965347 -0.921653 -0.790192 -0.750710 -0.723065 -0.708178 -0.705223 -0.685825 -0.666674 -0.634146 -0.599670 -0.583006 -0.574013 -0.550943 -0.538872 -0.527974 -0.497681 -0.483217 -0.466998 -0.455718 -0.439128 -0.436479 -0.431856 -0.423166 -0.409569 -0.400461 -0.399994 -0.376090 -0.371784 -0.369332 -0.365089 -0.359932 -0.353647 -0.351748 -0.350314 -0.345270 -0.337842 -0.336456 -0.332136 -0.324588 -0.324007 -0.314924 -0.298744 -0.294457 -0.287998 -0.280591 -0.278962 -0.244941 -0.237409 -0.214224 -0.212492 -0.183604 -0.090666 -0.038466 -0.013856 0.029567 0.039436 0.058691 0.067790 0.074774 0.078411 0.081478 0.085101 0.090859 0.096565 0.100704 0.102319 0.114489 0.129944 0.135909 0.143237 0.147318 0.152174 0.155855 0.159791 0.160751 0.162798 0.167128 0.170812 0.174986 0.177469 0.177733 0.180822 0.181991 0.190373 0.195324 0.209276 0.215287 0.221145 0.237557 0.243403 0.249270 0.253994 0.261894 0.263777 0.268711 0.270070 0.273263 0.276147 0.277706 0.281076 0.291825 0.297578 0.301644 0.303732 0.314355 0.315929 0.325881 0.327346 0.332366 0.333380 0.349289 0.352246 0.361466 0.368583 0.376759 0.379187 0.391699 0.393694 0.396451 0.400459 0.412253 0.421067 0.424561 0.433964 0.441424 0.451222 0.458007 0.474016 0.479934 0.491220 0.497830 0.504514 0.532304 0.538886 0.546518 0.549619 0.577749 0.595575 0.599330 0.615264 0.624199 0.661286 0.672429 0.702782 0.742344 0.747832 0.763683 0.787194 0.790442 0.804009 0.826197 0.834704 0.844379 0.857784 0.866954 0.875756 0.880261 0.897197 0.913444 0.927800 0.940152 0.944939 0.955880 0.975854 0.994910 1.010036 1.020360 1.039826 1.057626 1.062106 1.068846 1.071430 1.072046 1.076790 1.079684 1.081767 1.086262 1.098300 1.116792 1.125900 1.144366 1.156392 1.179919 1.205033 1.256896 1.262171 1.282189 1.315919 1.325533 1.371631 1.401888 1.429849 1.501563 1.677268 1.762981 1.796333 1.808826 22.275700 22.455394 22.491621 22.500410 22.510777 22.524564 22.564807 22.605648 22.620411 22.622906 22.625941 22.653281 22.679197 22.732451 22.775430 22.794878 41.522316 41.555439 41.567429 41.568682 29.115774 29.115875 29.115845 29.117218 15.955974 15.955409 15.954943 15.959797 15.959453 15.959473 15.954430 15.953647 15.953471 15.955501 15.953937 15.953856 15.953157 15.956280 15.956172 15.956292 2.448203 2.474284 2.589073 2.716850 1.554628 1.621266 1.592263 1.569636 1.561600 1.615233 1.678657 1.565706 1.499974 1.655631 1.589287 1.581574 1.502479 1.531393 1.478983 1.660170 1.499378 1.279027 1.056141 1.331705 1.033759 1.424225 1.341277 1.411802 1.403272 1.217912 1.487326 1.306154 1.362256 1.576153 1.262835 1.227507 1.376104 1.584340 1.248633 1.278251 1.544598 1.360165 1.247902 1.573734 1.273289 2.064001 2.035857 1.610261 2.266924 1.470297 2.339766 1.910686 2.031998 1.788484 1.722683 1.547565 1.913714 2.061681 1.912870 2.163514 2.137588 1.285832 1.181823 1.140249 1.147473 1.157874 1.289868 1.428123 1.499816 1.383657 1.294950 1.382694 1.307440 1.289910 1.371356 1.244591 1.268560 1.251714 1.399266 1.106149 1.697631 1.778427 1.115486 1.342629 1.567016 1.091171 1.255428 1.653770 1.524485 1.510814 1.436645 1.638576 1.358003 1.564764 1.375334 1.374060 1.434213 1.438532 1.614054 1.669225 1.035445 1.396470 1.526486 1.484521 1.472892 1.312371 1.490387 1.809081 1.993412 1.927715 1.999167 1.635707 1.944070 1.771169 1.557407 2.167530 1.712371 2.271102 1.872532 1.936088 1.521353 2.088150 2.145239 2.249375 1.984049 2.616802 2.192519 1.866431 1.932690 2.162734 2.316893 1.537287 1.539738 1.751746 2.990544 2.125284 1.857094 1.690274 2.386565 2.179786 2.891785 2.620693 2.603034 2.504880 2.218586 1.989980 2.105707 2.639051 2.277951 2.706830 2.615783 2.626122 2.494891 2.597169 2.748992 2.816352 2.865223 2.713304 2.906172 2.845139 2.763488 2.895141 2.964584 2.926005 2.899949 2.897975 2.896092 2.872473 2.839099 2.771636 2.825275 2.686576 2.479293 2.488801 2.640278 2.668675 2.602885 2.689592 2.640415 2.688703 2.821161 2.948111 2.828908 2.907044 2.917645 2.968845 2.941760 2.684587 2.639372 2.636214 2.787388 2.949709 3.159577 2.933815 3.053496 3.186176 4.958099 5.296100 5.338092 5.437231 57.410881 57.406398 57.404123 57.403991 57.411384 57.408093 57.403561 57.408361 57.384375 57.384536 57.382561 57.393227 57.389741 57.400749 57.400561 57.382255 105.848674 105.842318 105.840750 105.840873 9.169388210072D+02 PT8656.800S 2018-02-13T08:03:54.000+01:00 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 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13247 0.85920 0.95788 0.90203 1.15579 1.07623 1.16154 0.35817 0.26903 0.36306 1.13253 0.85916 0.97737 0.85342 1.29833 1.04152 1.03542 0.44953 0.28181 0.30187 1.13235 0.85931 0.94706 0.91041 1.13568 1.19472 1.09487 0.34025 0.35981 0.26574 1.13235 0.85930 0.94846 0.90681 1.06735 1.20545 1.15139 0.27225 0.36958 0.31450 1.17449 0.81401 0.74582 0.56273 0.87420 0.79369 0.85837 0.04016 0.07442 0.08691 1.17423 0.81413 0.72143 0.68744 0.87049 0.91000 0.91158 0.09792 0.18751 0.18289 1.17434 0.81394 0.74695 0.42968 0.91549 0.84154 0.84235 -0.01641 0.03050 0.03840 1.17423 0.81433 0.72828 0.68279 0.91710 0.92732 0.87474 0.21067 0.21857 0.15351 1.17462 0.81387 0.80161 0.25121 0.84660 0.81150 0.79265 0.18029 0.09529 0.12058 1.17439 0.81384 0.75099 0.62461 0.92013 0.83406 0.84952 0.03085 0.20981 0.21844 1.17433 0.81389 0.75263 0.42824 0.90568 0.83483 0.87101 -0.13354 0.00784 -0.18134 1.17430 0.81397 0.74252 0.58119 0.90340 0.84872 0.88778 0.12695 0.25591 0.22172 1.17434 0.81394 0.74675 0.58598 0.92655 0.82083 0.87277 0.09561 0.20032 0.15180 1.17438 0.81388 0.76688 0.33865 0.85613 0.85078 0.84617 0.04389 0.09907 0.01420 1.17440 0.81391 0.77118 0.33593 0.79047 0.85702 0.89745 0.01293 0.10927 0.04110 1.17430 0.81406 0.74373 0.54309 0.90977 0.84773 0.88490 0.00175 0.24723 0.19767 1.17442 0.81420 0.74799 0.61094 0.93482 0.85951 0.78552 0.10743 0.12576 0.08209 1.17442 0.81420 0.74828 0.61088 0.91839 0.86565 0.79546 0.08426 0.13132 0.10297 1.17422 0.81433 0.72510 0.69182 0.87009 0.93087 0.91910 0.13572 0.22087 0.20132 1.17421 0.81433 0.72517 0.69206 0.85463 0.93427 0.93154 0.11672 0.22465 0.21434 0.51764 0.25030 0.51049 0.24527 0.50841 0.25761 0.50807 0.26325 0.50867 0.24678 0.50797 0.28152 0.51009 0.23163 0.51545 0.22749 0.52049 0.23578 0.51649 0.23532 0.51450 0.27522 0.51445 0.27469 0.51447 0.27507 0.51453 0.27559 0.50748 0.28500 0.50828 0.25808 0.50830 0.25831 0.50747 0.28611 0.50811 0.25678 0.50808 0.25644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.235380 -0.230964 -0.240209 -0.227449 -0.024812 -0.557607 0.183220 -0.701536 0.111784 -0.426640 0.526431 -0.556461 -0.388886 0.195969 0.196341 -0.364227 -0.242692 -0.245832 -0.683432 -0.681926 0.232061 0.244241 0.233976 0.228678 0.244550 0.210512 0.258284 0.257056 0.243722 0.248182 0.210278 0.210867 0.210460 0.209876 0.207519 0.233645 0.233386 0.206427 0.235115 0.235473 0.00000 -1.84677953e+00 1.52868789e+00 1.31021760e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6940 3.8855 3.3302 6.9442 -132.0413 -119.6876 -106.1498 17.9920 11.7373 7.1109 -12.7484 -0.3947 13.1431 17.9920 11.7373 7.1109 -80.5687 199.5893 -62.0094 -37.4425 169.2635 65.0646 -21.3486 62.5415 -22.5671 -48.2535 -9913.4098 -1310.6665 -1667.8208 417.9330 -114.4205 175.1284 -524.6983 -255.1475 -485.2561 -1862.6932 -1708.2053 -470.1055 -147.9265 -14.7247 63.7592 0 -921.4021709 9.162E-9 1.208E-5 -9.4781355,-0.293442,9.7715775,13.376613,8.7263632,5.2867795 C01 [X(C16H20O4)] -1.8467795 1.5286879 1.3102176 @ -0.000014143 -0.000016864 0.000008289 -0.000007080 -0.000010874 -0.000011647 0.000005637 -0.000008767 0.000012733 0.000004506 -0.000004294 0.000003829 -0.000048420 0.000019422 -0.000054052 0.000028981 -0.000036043 -0.000011577 0.000007885 0.000013041 -0.000006770 0.000027622 -0.000014413 0.000050047 0.000030022 0.000023542 0.000010088 -0.000018648 0.000007914 0.000002833 0.000011507 -0.000001875 0.000004621 -0.000005484 -0.000004306 0.000002479 0.000003937 0.000000707 -0.000005800 -0.000005556 0.000001956 -0.000016195 -0.000004424 0.000010427 0.000000974 -0.000003534 -0.000001761 0.000000409 -0.000000079 0.000010086 -0.000005305 0.000000821 -0.000004472 0.000000259 -0.000005729 0.000005768 -0.000004309 -0.000004696 0.000003688 -0.000001574 0.000012879 -0.000004264 0.000015145 -0.000004884 0.000002861 0.000015951 -0.000009988 0.000007156 0.000004562 -0.000010056 0.000002100 -0.000020865 0.000001198 -0.000001642 -0.000003341 -0.000002210 0.000001310 -0.000001690 0.000002039 -0.000001273 -0.000002443 -0.000000161 -0.000000018 -0.000003181 -0.000005471 -0.000000380 0.000004602 -0.000000693 0.000000831 0.000001759 0.000002430 0.000002261 0.000000774 0.000000672 -0.000000140 -0.000003050 -0.000002157 0.000001546 0.000005930 0.000006558 -0.000003259 0.000000486 0.000002146 0.000001291 -0.000000174 0.000000152 0.000002122 0.000000139 0.000000374 0.000002166 -0.000000734 0.000002350 -0.000003422 0.000004375 -0.000000197 0.000000989 0.000003444 0.000001894 -0.000003116 -0.000001020 256.16879999999986 AuxInfo=1/0/N:20,19,8,18,17,13,16,6,10,12,5,11,7,15,14,9,2,4,3,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:40OO1OOCCC3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s2s7;s7;s10;s11;s11;s3s12;s4s14;s13s15;s3;s4;s17;s18;s5;s6;s6;s8;s8;s8;s10;s12;s13;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000255495 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,8,18,17,13,16,6,10,12,5,11,7,15,14,9,2,4,3,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:40OO1OOCCC3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s2s7;s7;s10;s11;s11;s3s12;s4s14;s13s15;s3;s4;s17;s18;s5;s6;s6;s8;s8;s8;s10;s12;s13;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30574.inp" -scrdir="/scratch/" chk=000255495-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 000255495 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000030 0.068184 0.023327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.942091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.4832091353 240 560 240 74 74 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,19,8,18,17,13,16,6,10,12,5,11,7,15,14,9,2,4,3,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:40OO1OOCCC3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s2s7;s7;s10;s11;s11;s3s12;s4s14;s13s15;s3;s4;s17;s18;s5;s6;s6;s8;s8;s8;s10;s12;s13;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331259 0.000000 8.600868 7.537295 0.000000 9.074141 8.653521 2.647060 0.000000 1.502330 3.579771 8.506606 8.552484 0.000000 2.440442 3.664536 7.093481 7.019484 1.558245 0.000000 2.367793 2.480524 6.273241 6.741989 2.422719 1.514341 0.000000 2.457171 4.679920 9.671728 9.477675 1.526867 2.607763 3.689249 0.000000 1.420445 1.247743 7.386802 8.135073 2.396178 2.444448 1.491648 3.590274 0.000000 3.649609 2.970851 4.959882 5.714578 3.772659 2.634023 1.371229 5.020671 2.473166 0.000000 4.940395 4.426884 3.788082 4.255847 4.745057 3.327356 2.573025 5.890997 3.891196 1.463057 0.000000 6.116743 5.164732 2.486755 3.689245 6.083963 4.727593 3.794818 7.282592 4.914170 2.473297 1.431169 0.000000 5.399518 5.429523 4.232856 3.762491 4.815282 3.268128 3.166894 5.745161 4.643789 2.555175 1.421338 2.443405 0.000000 7.390769 6.563628 1.396218 2.397480 7.195322 5.746106 5.032298 8.321399 6.254343 3.784521 2.480364 1.405986 2.839479 0.000000 7.695065 7.275220 2.396664 1.392632 7.228303 5.700164 5.354446 8.202895 6.742516 4.326695 2.865705 2.452769 2.457799 1.436137 0.000000 6.803741 6.772621 3.696374 2.489857 6.151364 4.608521 4.569751 7.004861 6.040104 3.831810 2.461494 2.812629 1.409631 2.457582 1.414357 0.000000 8.730319 7.314245 1.478325 4.124880 8.878521 7.593185 6.529807 10.129415 7.407498 5.164044 4.324141 2.892973 5.144175 2.458511 3.752652 4.915303 0.000000 9.697019 9.583558 4.125841 1.479410 8.977131 7.452064 7.458690 9.739485 8.918990 6.616950 5.168436 4.911649 4.307204 3.755672 2.459630 2.897732 5.603029 0.000000 10.245997 8.766045 2.409362 4.764410 10.398256 9.103468 8.055161 11.649170 8.913436 6.689696 5.815787 4.388519 6.528389 3.721191 4.795397 6.103525 1.525697 6.170568 0.000000 11.190941 10.975947 4.760561 2.409117 10.493104 8.968795 8.925040 11.264155 10.369115 8.013380 6.551770 6.096457 5.796644 4.795524 3.719261 4.392724 6.166506 1.525626 6.375704 0.000000 2.090955 4.056260 8.805591 8.844848 1.106669 2.203626 3.001759 2.179867 2.962421 4.248338 5.161058 6.443361 5.223070 7.522177 7.550624 6.500465 9.170063 9.255290 10.667845 10.749245 0.000000 3.306671 4.475114 6.867837 6.560526 2.211480 1.104845 2.193597 3.227620 3.294340 2.971636 3.291651 4.659647 2.962132 5.512216 5.308825 4.163652 7.496506 6.895114 8.968515 8.399459 2.380722 0.000000 3.064867 4.258374 7.236529 6.932845 2.200920 1.108803 2.176618 2.637364 3.103933 3.084081 3.546858 4.962866 3.229129 5.864370 5.665347 4.477403 7.842416 7.244591 9.333791 8.766803 3.046797 1.785441 0.000000 2.724381 4.657045 9.610889 9.431928 2.175980 2.848251 3.759646 1.104201 3.657269 5.010037 5.867435 7.238157 5.733756 8.271494 8.162415 6.981421 10.061155 9.702180 11.574031 11.220550 3.097883 3.668018 2.512054 0.000000 2.696161 4.985815 10.607329 10.518603 2.177525 3.554139 4.465114 1.103095 4.046197 5.831714 6.821615 8.180732 6.773629 9.278705 9.227266 8.056666 10.984132 10.808019 12.508529 12.332352 2.511779 4.148287 3.710011 1.789782 0.000000 3.426512 5.614469 9.859244 9.375008 2.171290 2.896604 4.250152 1.106018 4.449588 5.501496 6.148745 7.573586 5.753564 8.477923 8.177985 6.888151 10.458929 9.475801 11.959117 10.986674 2.539270 3.191184 2.794276 1.794977 1.791833 0.000000 3.947302 2.565185 4.975181 6.208538 4.432098 3.543914 2.079426 5.709933 2.570177 1.101539 2.178462 2.616106 3.493554 4.020741 4.865775 4.637416 4.857976 7.270470 6.355756 8.583574 4.880254 3.971471 4.027855 5.661972 6.404965 6.324841 0.000000 6.168650 4.830529 2.761626 4.565916 6.387135 5.189063 4.004968 7.657857 4.845366 2.642844 2.173850 1.094601 3.429152 2.170287 3.448656 3.907144 2.564930 5.882101 4.081272 6.965715 6.733298 5.251814 5.527130 7.607033 8.470077 8.079918 2.311414 0.000000 4.890790 5.369380 5.323093 4.641523 4.086580 2.553291 2.934144 4.851316 4.399277 2.822300 2.188810 3.443936 1.091583 3.930615 3.433639 2.156748 6.217682 4.934042 7.616056 6.457599 4.535892 2.211243 2.359281 4.859925 5.911135 4.756091 3.892969 4.344661 0.000000 7.340435 7.582232 4.571647 2.765302 6.504919 4.998543 5.252772 7.186026 6.740996 4.714730 3.444099 3.906225 2.163887 3.452461 2.177006 1.093684 5.884670 2.571386 6.972260 4.088020 6.835197 4.454607 4.735364 7.170179 8.259744 6.907661 5.605542 5.000680 2.463909 0.000000 8.293478 6.850478 2.122589 4.626708 8.484496 7.299805 6.187982 9.826329 6.979856 4.863064 4.193572 2.834699 5.147907 2.743133 4.085487 5.102306 1.109663 6.084016 2.189488 6.743186 8.668779 7.165868 7.700611 9.859842 10.620428 10.184169 4.485487 2.319198 6.182277 6.113079 0.000000 8.367891 6.812989 2.122306 4.619018 8.640512 7.389743 6.232171 9.834846 7.003987 4.868578 4.196540 2.836553 5.144493 2.741696 4.079712 5.094353 1.109640 6.072127 2.189551 6.733659 9.043165 7.453078 7.568387 9.665849 10.674350 10.245481 4.443092 2.325472 6.171467 6.100091 1.802747 0.000000 9.505683 9.488786 4.619644 2.121829 8.762070 7.231316 7.326105 9.383827 8.784291 6.572344 5.172539 5.095001 4.187280 4.084048 2.745755 2.844196 6.071316 1.109380 6.733931 2.190013 9.148150 6.768861 6.865036 9.246170 10.475091 9.102262 7.281078 6.102710 4.679501 2.332150 6.623949 6.359920 0.000000 9.433811 9.516191 4.627568 2.122626 8.597050 7.127109 7.282519 9.360898 8.761729 6.565472 5.165276 5.095588 4.176585 4.086215 2.742333 2.835216 6.083763 1.109395 6.749286 2.189827 8.766930 6.436112 6.995853 9.435271 10.407238 9.015674 7.308695 6.106381 4.674842 2.325385 6.386310 6.622571 1.803489 0.000000 10.572621 8.906629 3.382695 5.844983 10.864782 9.656647 8.494620 12.152976 9.200119 7.137688 6.446625 5.021974 7.312879 4.590305 5.777538 7.028918 2.168740 7.265233 1.105167 7.476869 11.126822 9.592175 9.941380 12.073989 12.957493 12.542929 6.646229 4.495723 8.385019 7.948232 2.535358 2.534943 7.808589 7.825856 0.000000 10.760615 9.321135 2.659485 4.670698 10.876318 9.518609 8.523792 12.043192 9.435560 7.158113 6.197604 4.808361 6.783357 3.988035 4.886849 6.230728 2.174918 5.993239 1.103092 6.057615 11.227363 9.414144 9.627112 11.885990 12.945612 12.326604 6.883540 4.627878 7.863548 7.020047 3.105494 2.534074 6.464037 6.723514 1.793236 0.000000 10.703195 9.348072 2.660263 4.679095 10.753799 9.449611 8.491773 12.036347 9.417647 7.154371 6.195766 4.807416 6.786269 3.989437 4.892256 6.237718 2.174967 6.006090 1.103096 6.069142 10.930503 9.190440 9.730728 12.043070 12.901544 12.276236 6.910595 4.624673 7.872298 7.031869 2.533636 3.105571 6.722776 6.493689 1.793329 1.788331 0.000000 11.794317 11.750655 5.841997 3.383206 10.990332 9.489028 9.596134 11.658028 11.066417 8.784857 7.337652 7.024062 6.433069 5.779108 4.590598 5.027845 7.261698 2.169247 7.476608 1.105232 11.235584 8.875909 9.224102 11.619637 12.731888 11.286853 9.433313 7.943730 6.958605 4.504633 7.820750 7.808741 2.536762 2.537346 8.576333 7.136328 7.150379 0.000000 11.496495 11.203011 4.673482 2.659569 10.827557 9.329667 9.216805 11.704143 10.638238 8.255757 6.804255 6.225627 6.170992 4.889269 3.984029 4.808425 6.000757 2.174645 6.071050 1.103020 10.993003 8.699523 9.251053 11.740159 12.745268 11.445193 8.766154 7.019091 6.899404 4.630064 6.484216 6.721253 3.105572 2.533134 7.152481 5.858527 5.588304 1.793263 0.000000 11.555077 11.179568 4.664147 2.658040 10.958178 9.409055 9.250882 11.722801 10.656493 8.260827 6.809346 6.224342 6.178179 4.886462 3.985788 4.813710 5.986571 2.174768 6.052113 1.103002 11.297028 8.946685 9.153739 11.590505 12.800711 11.513576 8.742766 7.014923 6.902821 4.633906 6.714876 6.463311 2.534379 3.105517 7.131745 5.559340 5.848662 1.793281 1.787917 0.000000 C16H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:20,19,8,18,17,13,16,6,10,12,5,11,7,15,14,9,2,4,3,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:40OO1OOCCC3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s2s7;s7;s10;s11;s11;s3s12;s4s14;s13s15;s3;s4;s17;s18;s5;s6;s6;s8;s8;s8;s10;s12;s13;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5468431 0.1364325 0.1100974 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= 12880 NPrTT= 65460 LenC2= 10630 LenP2D= 33058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.68D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.019529845757 -921.144597696510 -0.125067850753 -921.213395758296 -0.068798061786 -920.588402163625 0.624993594671 -921.348620310171 -0.760218146545 -921.394817195142 -0.046196884971 -921.401536823332 -0.006719628190 -921.401949441566 -0.000412618234 -921.402003487875 -0.000054046309 -921.402016459509 -0.000012971635 -921.402105202692 -0.000088743183 -921.402106370827 -0.000001168134 -921.402105326341 0.000001044486 -921.402107484567 -0.000002158226 -921.402107589392 -0.000000104825 -921.402107591173 -0.000000001781 -921.402107591270 -0.000000000097 -921.402107591272 -0.000000000001 -921.402107591300 -0.000000000029 -921.402107591 19 9.169391010594e+02 -5.080565740308e+03 1.776741322522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.07D+03 2.52D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 3.84D+02 3.44D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.38D+00 9.81D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.62D-04 1.86D-03. 76 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.98D-08 1.64D-05. 9 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.55D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.18D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.628 9.044 212.253 0.833 -2.513 107.115 629.847 43.596 396.633 1.210 -10.105 173.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3681.300S 2018-02-13T08:19:43.000+01:00 -18.79991 -18.79363 -18.78856 -18.74221 -10.01042 -9.97560 -9.97209 -9.96738 -9.96487 -9.95955 -9.92530 -9.92314 -9.92008 -9.91985 -9.91747 -9.91460 -9.91401 -9.89887 -9.89715 -9.89479 -0.98683 -0.98394 -0.96534 -0.92165 -0.79018 -0.75071 -0.72306 -0.70818 -0.70522 -0.68582 -0.66667 -0.63415 -0.59967 -0.58300 -0.57401 -0.55094 -0.53887 -0.52797 -0.49767 -0.48322 -0.46700 -0.45571 -0.43912 -0.43648 -0.43185 -0.42316 -0.40957 -0.40046 -0.39999 -0.37609 -0.37178 -0.36933 -0.36509 -0.35993 -0.35364 -0.35175 -0.35031 -0.34527 -0.33784 -0.33646 -0.33213 -0.32459 -0.32400 -0.31492 -0.29874 -0.29445 -0.28800 -0.28059 -0.27896 -0.24494 -0.23741 -0.21422 -0.21249 -0.18360 -0.09066 -0.03846 -0.01385 0.02958 0.03943 0.05868 0.06779 0.07477 0.07841 0.08148 0.08510 0.09086 0.09657 0.10070 0.10232 0.11449 0.12994 0.13591 0.14324 0.14732 0.15218 0.15586 0.15979 0.16075 0.16280 0.16713 0.17081 0.17498 0.17747 0.17773 0.18082 0.18199 0.19037 0.19533 0.20929 0.21529 0.22115 0.23756 0.24344 0.24926 0.25399 0.26190 0.26378 0.26871 0.27006 0.27327 0.27615 0.27772 0.28111 0.29182 0.29757 0.30167 0.30376 0.31437 0.31594 0.32589 0.32735 0.33236 0.33339 0.34929 0.35224 0.36148 0.36859 0.37677 0.37919 0.39176 0.39374 0.39646 0.40045 0.41229 0.42109 0.42458 0.43398 0.44143 0.45123 0.45802 0.47402 0.47995 0.49125 0.49782 0.50451 0.53230 0.53888 0.54655 0.54962 0.57775 0.59557 0.59933 0.61529 0.62423 0.66131 0.67245 0.70281 0.74235 0.74785 0.76368 0.78721 0.79045 0.80401 0.82619 0.83469 0.84439 0.85778 0.86696 0.87576 0.88026 0.89721 0.91344 0.92781 0.94016 0.94493 0.95588 0.97584 0.99491 1.01004 1.02036 1.03985 1.05764 1.06211 1.06885 1.07144 1.07205 1.07679 1.07969 1.08177 1.08626 1.09829 1.11678 1.12588 1.14436 1.15640 1.17996 1.20505 1.25689 1.26217 1.28219 1.31593 1.32552 1.37164 1.40186 1.42985 1.50159 1.67729 1.76299 1.79631 1.80882 22.27571 22.45540 22.49162 22.50041 22.51078 22.52457 22.56482 22.60565 22.62041 22.62291 22.62594 22.65328 22.67921 22.73246 22.77543 22.79489 41.52232 41.55545 41.56743 41.56868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.235377 -0.230977 -0.240216 -0.227445 -0.024780 -0.557646 0.183275 -0.701627 0.111782 -0.426664 0.526481 -0.556502 -0.388872 0.195951 0.196355 -0.364213 -0.242705 -0.245857 -0.683428 -0.681919 0.232053 0.244240 0.234012 0.228704 0.244576 0.210535 0.258296 0.257057 0.243695 0.248174 0.210274 0.210867 0.210461 0.209874 0.207526 0.233646 0.233382 0.206427 0.235112 0.235470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.235377 -0.230977 -0.240216 -0.227445 0.207273 -0.079394 0.183275 -0.017812 0.111782 -0.168368 0.526481 -0.299444 -0.145177 0.195951 0.196355 -0.116038 0.178435 0.174479 -0.008874 -0.004909 0.00000 -1.76237699e+00 -2.06570071e+00 2.99739730e-01 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