Gaussian 09 GINC-KIMIK2124 CBGUSER 000078639 EM64L-G09RevD.01 13-Jun-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 172.13849999999996 0 1 AuxInfo=1/0/N:13,5,6,10,14,11,12,8,9,3,4,7,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:32O1CCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s4;s7;s8;s9;s10;s11s12;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11893.inp" -scrdir="/scratch/" chk=000078639.chk nprocshared=8 mem=31GB #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 000078639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 7 3 4 5 6 7 15 16 8 9 17 18 19 20 21 22 10 11 23 12 24 13 25 26 14 27 14 28 29 30 31 32 1.2291 1.5571 1.539 1.5501 1.5486 1.5284 1.0979 1.0971 1.3718 1.3719 1.0968 1.0967 1.0955 1.0944 1.0972 1.0968 1.5209 1.3949 1.0843 1.3949 1.0825 1.518 1.095 1.0951 1.3946 1.0861 1.395 1.0861 1.0949 1.0951 1.0943 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 15 2 2 8 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 4 4 11 4 4 12 7 7 7 13 13 25 8 8 14 9 9 14 10 10 10 29 29 30 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 4 5 6 5 6 6 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 3 10 10 11 23 23 12 24 24 13 25 26 25 26 26 14 27 27 14 28 28 29 30 31 30 31 31 12 32 32 112.0346 107.7943 108.4175 107.7657 114.2131 106.2755 116.5563 109.4053 110.2862 106.7854 106.5686 106.7561 118.2834 118.2833 123.4334 111.2251 110.9773 112.691 107.5072 107.4941 106.6782 113.1519 110.6461 111.6448 106.5144 108.0427 106.4889 122.9831 121.8479 115.1657 118.2809 123.0577 118.6607 118.277 124.7056 117.0173 112.7521 108.1687 108.1548 109.519 109.4461 108.7116 120.006 120.0127 119.9812 119.9986 120.0509 119.9505 111.053 111.0414 110.3835 107.8276 108.1989 108.2239 120.0041 120.0048 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 15 15 16 16 2 2 9 9 2 2 8 8 1 1 1 3 3 3 4 4 23 23 4 4 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 9 9 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 10 1 10 1 10 11 23 11 23 12 24 12 24 13 25 26 13 25 26 14 27 14 27 14 28 14 28 29 30 31 29 30 31 29 30 31 12 32 12 32 11 32 11 32 -59.0487 179.7292 62.5945 -177.4475 61.3304 -55.8044 67.9006 -53.3215 -170.4562 -58.4177 121.557 59.9981 -120.0272 177.8223 -2.203 177.7421 -62.6189 56.9498 56.6388 176.2778 -64.1535 -66.1942 53.4447 173.0135 -64.4584 54.9802 173.3944 61.2251 -179.3362 -60.9221 179.8984 -60.6629 57.7512 -1.5284 177.8127 121.0687 -59.5902 -125.1081 54.233 179.986 0.3021 0.0127 -179.6711 -179.9803 -0.0686 -0.0071 179.9047 -1.8578 119.4043 -123.0187 178.7928 -59.9451 57.6319 -0.0128 -179.924 179.6852 -0.226 0.0016 179.9723 -179.917 0.0537 60.2229 -59.7484 -179.7746 -60.2685 179.7602 59.7339 -179.3539 60.6748 -59.3515 0.0079 -179.9701 179.9191 -0.0589 -0.0022 179.9758 -179.9729 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6868 LenP2D= 23139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.33D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00154 0.00222 0.00251 0.00344 0.00594 0.00727 0.01850 0.02156 0.02158 0.02162 0.02164 0.02223 0.02237 0.02336 0.02399 0.02924 0.03646 0.04504 0.04918 0.05163 0.05300 0.05317 0.05481 0.05574 0.05630 0.05675 0.05706 0.06002 0.06967 0.08816 0.09702 0.12915 0.13323 0.14826 0.15517 0.15822 0.15873 0.15972 0.15993 0.16004 0.16015 0.16019 0.16049 0.16093 0.16165 0.16174 0.16403 0.16531 0.17122 0.21842 0.21970 0.22023 0.22200 0.22616 0.24505 0.25734 0.26437 0.27389 0.28374 0.29866 0.30468 0.30868 0.32758 0.33640 0.33666 0.33918 0.33984 0.34072 0.34098 0.34201 0.34212 0.34249 0.34321 0.34410 0.34536 0.34713 0.35258 0.35262 0.35300 0.35372 0.35675 0.36732 0.42521 0.44435 0.45884 0.46567 0.50384 0.51395 0.88825 RFO step: Lambda=-1.06885770D-08. 1 2 0.00049694 0.00000016 0.00000012 0.00000001 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 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 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 2.38636 2.99248 2.92705 2.94430 2.92859 2.89746 2.09225 2.09008 2.68924 2.68110 2.08838 2.09002 2.08698 2.08273 2.08824 2.08938 2.88815 2.66726 2.07210 2.67356 2.06697 2.90424 2.09712 2.10086 2.67338 2.07141 2.66805 2.07134 2.08570 2.08535 2.08741 2.07054 1.90878 1.87282 1.91398 1.91937 1.96555 1.88093 1.99630 1.87179 1.89690 1.88842 1.91634 1.89113 2.09831 2.13276 2.05192 1.92526 1.92227 1.96281 1.88860 1.88224 1.88043 1.96333 1.91231 1.93023 1.86501 1.90623 1.88402 2.11398 2.12583 2.04337 2.11949 2.09340 2.07030 2.11631 2.09305 2.07383 1.99250 1.87681 1.87201 1.94501 1.93661 1.83216 2.09820 2.08997 2.09501 2.10164 2.08665 2.09490 1.93296 1.93632 1.93248 1.86913 1.89338 1.89775 2.07882 2.10160 2.10277 -1.03013 -3.12420 1.11803 -3.11154 1.07758 -0.96338 1.13321 -0.96085 -3.00181 -1.15629 1.96310 0.89611 -2.26768 2.99418 -0.16961 -3.14084 -1.05727 1.04035 1.06775 -3.13186 -1.03425 -1.08082 1.00275 3.10037 -0.99824 1.07350 -3.13493 1.13154 -3.07990 -1.00515 -3.03157 -0.95982 1.11493 -1.28767 1.85790 0.79708 -2.34053 2.85789 -0.27972 3.12503 -0.02034 0.00463 -3.14074 -3.12440 0.01513 -0.00445 3.13509 0.05954 2.22701 -2.09351 -3.08606 -0.91859 1.04407 -0.00194 3.13760 -3.13980 -0.00026 0.00159 -3.14037 -3.13797 0.00326 1.06188 -1.01135 -3.12020 -1.06860 3.14136 1.03251 -3.10360 1.10636 -1.00249 -0.00107 3.13959 -3.14061 0.00005 0.00125 -3.13941 -3.13998 0.00255 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 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0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00026 -0.00010 -0.00018 -0.00014 0.00002 -0.00005 -0.00018 -0.00001 -0.00009 0.00037 0.00055 0.00028 0.00046 0.00034 0.00053 0.00006 0.00006 0.00007 0.00006 0.00007 0.00008 0.00000 0.00001 0.00002 -0.00022 -0.00022 -0.00025 -0.00012 -0.00012 -0.00015 -0.00017 -0.00017 -0.00020 -0.00054 -0.00057 -0.00067 -0.00070 -0.00065 -0.00068 0.00030 0.00034 0.00012 0.00016 -0.00034 -0.00043 -0.00016 -0.00025 0.00000 0.00006 0.00006 0.00003 0.00009 0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00007 0.00004 0.00016 0.00013 -0.00024 -0.00024 -0.00023 -0.00023 -0.00023 -0.00022 -0.00032 -0.00033 -0.00031 -0.00010 -0.00008 -0.00010 -0.00009 0.00006 0.00005 0.00009 0.00007 2.38637 2.99235 2.92706 2.94435 2.92857 2.89751 2.09224 2.09008 2.68928 2.68109 2.08838 2.09001 2.08698 2.08273 2.08824 2.08937 2.88812 2.66722 2.07211 2.67355 2.06697 2.90426 2.09712 2.10085 2.67338 2.07140 2.66802 2.07133 2.08570 2.08535 2.08739 2.07054 1.90886 1.87277 1.91392 1.91926 1.96561 1.88102 1.99634 1.87173 1.89697 1.88831 1.91635 1.89120 2.09832 2.13279 2.05188 1.92527 1.92225 1.96275 1.88861 1.88225 1.88048 1.96334 1.91232 1.93027 1.86500 1.90622 1.88397 2.11396 2.12590 2.04331 2.11950 2.09336 2.07032 2.11634 2.09302 2.07382 1.99252 1.87674 1.87194 1.94509 1.93659 1.83221 2.09820 2.08998 2.09500 2.10163 2.08665 2.09491 1.93290 1.93628 1.93253 1.86919 1.89340 1.89774 2.07882 2.10159 2.10277 -1.03039 -3.12430 1.11785 -3.11168 1.07760 -0.96343 1.13303 -0.96087 -3.00191 -1.15592 1.96366 0.89639 -2.26722 2.99453 -0.16908 -3.14079 -1.05721 1.04042 1.06781 -3.13180 -1.03417 -1.08082 1.00276 3.10039 -0.99846 1.07329 -3.13517 1.13141 -3.08002 -1.00530 -3.03174 -0.95999 1.11474 -1.28821 1.85734 0.79641 -2.34123 2.85724 -0.28040 3.12534 -0.02000 0.00476 -3.14058 -3.12474 0.01470 -0.00460 3.13484 0.05954 2.22708 -2.09345 -3.08604 -0.91850 1.04416 -0.00194 3.13761 -3.13984 -0.00029 0.00165 -3.14033 -3.13781 0.00339 1.06164 -1.01160 -3.12043 -1.06883 3.14112 1.03229 -3.10393 1.10603 -1.00281 -0.00117 3.13951 -3.14072 -0.00004 0.00131 -3.13936 -3.13989 0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.001894 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.965747e-08 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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 7 3 4 5 6 7 15 16 8 9 17 18 19 20 21 22 10 11 23 12 24 13 25 26 14 27 14 28 29 30 31 32 1.2628 1.5836 1.5489 1.5581 1.5497 1.5333 1.1072 1.106 1.4231 1.4188 1.1051 1.106 1.1044 1.1021 1.105 1.1057 1.5283 1.4115 1.0965 1.4148 1.0938 1.5369 1.1097 1.1117 1.4147 1.0961 1.4119 1.0961 1.1037 1.1035 1.1046 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 7 15 2 2 8 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 4 4 11 4 4 12 7 7 7 13 13 25 8 8 14 9 9 14 10 10 10 29 29 30 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 4 5 6 5 6 6 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 3 10 10 11 23 23 12 24 24 13 25 26 25 26 26 14 27 27 14 28 28 29 30 31 30 31 31 12 32 32 109.365 107.3049 109.6628 109.972 112.6179 107.7696 114.3798 107.2456 108.6845 108.1987 109.7982 108.3539 120.2242 122.1981 117.5661 110.3092 110.1377 112.4609 108.2086 107.8444 107.7406 112.4905 109.5673 110.5939 106.8574 109.2188 107.9465 121.1223 121.8009 117.0764 121.4376 119.9428 118.6193 121.2556 119.9227 118.8217 114.162 107.5331 107.2583 111.4409 110.9594 104.9751 120.2178 119.7467 120.0355 120.4149 119.5564 120.0287 110.7505 110.9432 110.723 107.0932 108.4829 108.7333 119.1075 120.4127 120.4797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 15 15 16 16 2 2 9 9 2 2 8 8 1 1 1 3 3 3 4 4 23 23 4 4 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 9 9 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 10 1 10 1 10 11 23 11 23 12 24 12 24 13 25 26 13 25 26 14 27 14 27 14 28 14 28 29 30 31 29 30 31 29 30 31 12 32 12 32 11 32 11 -59.0223 -179.0033 64.0584 -178.2783 61.7407 -55.1976 64.9281 -55.0529 -171.9912 -66.2505 112.4775 51.3433 -129.9287 171.554 -9.7179 -179.9569 -60.5771 59.6075 61.1776 -179.4426 -59.258 -61.9264 57.4534 177.638 -57.1951 61.5073 -179.618 64.8322 -176.4654 -57.5907 -173.6961 -54.9937 63.881 -73.778 106.4501 45.6693 -134.1026 163.745 -16.0269 179.0512 -1.1654 0.2654 -179.9512 -179.0149 0.8671 -0.2548 179.6273 3.4114 127.5984 -119.9493 -176.8183 -52.6313 59.821 -0.1113 179.7715 -179.8976 -0.0148 0.091 -179.9301 -179.7924 0.1866 60.841 -57.9461 -178.7743 -61.2263 179.9866 59.1584 -177.8233 63.3895 -57.4386 -0.0613 179.8853 -179.9438 0.0028 0.0715 -179.8751 -179.9074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,5,6,10,14,11,12,8,9,3,4,7,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:32O1CCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s4;s7;s8;s9;s10;s11s12;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916385 0.000000 2.427371 1.557081 0.000000 3.041135 1.538997 2.567308 0.000000 4.427125 1.550051 2.510444 2.495383 0.000000 3.119149 1.548640 2.519220 2.592639 2.479201 0.000000 1.229076 2.624624 1.528444 3.136571 3.930077 3.157181 0.000000 3.778620 2.500189 3.067020 1.371774 2.990139 3.852246 3.662992 0.000000 3.257034 2.500263 3.613645 1.371863 3.536859 2.832001 3.809441 2.416089 0.000000 2.407614 3.988876 2.574181 4.532137 5.078700 4.545395 1.520924 4.786893 5.276090 0.000000 4.566778 3.781972 4.368985 2.375009 4.279440 4.966281 4.689868 1.394890 2.789767 5.745737 0.000000 4.145521 3.782013 4.768560 2.375043 4.677819 4.224327 4.805040 2.789731 1.394897 6.159130 2.415876 0.000000 2.779674 5.154907 3.918117 5.474213 6.413328 5.505794 2.530450 5.765611 5.942876 1.517962 6.497770 6.655452 0.000000 4.723200 4.281247 5.074743 2.742250 4.978282 5.115327 5.179685 2.415833 2.416075 6.365680 1.394590 1.394966 6.909825 0.000000 3.099905 2.183063 1.097873 3.508275 2.742762 2.688314 2.123832 4.074664 4.488600 2.783208 5.417000 5.734797 4.177009 6.122492 0.000000 3.117323 2.193769 1.097082 2.840252 2.709922 3.476910 2.120394 2.818885 4.086627 2.738414 4.098892 5.055117 4.159524 5.059960 1.761648 0.000000 5.087832 2.199217 3.484725 2.717674 1.096783 2.774538 4.791320 3.268608 3.465248 6.051468 4.347560 4.497308 7.314277 4.865378 3.764254 3.724539 0.000000 4.859504 2.196047 2.774792 3.465683 1.096719 2.663428 4.233068 4.026143 4.432866 5.226923 5.350852 5.663221 6.613435 6.046628 2.552161 3.072452 1.769019 0.000000 4.843738 2.216506 2.753235 2.800445 1.095503 3.464996 4.199865 2.761676 4.037199 5.162707 4.023525 4.986017 6.559652 4.980380 3.079654 2.493641 1.767890 1.758565 0.000000 2.506103 2.220069 2.831663 2.904413 3.470618 1.094397 2.898563 4.209130 2.807156 4.283702 5.176893 4.118760 4.975218 5.140448 3.087258 3.868798 3.787900 3.699850 4.368825 0.000000 3.666477 2.190952 2.718132 3.534701 2.718010 1.097170 3.460314 4.676512 3.921984 4.624349 5.894801 5.316148 5.658829 6.159895 2.422656 3.692454 3.145379 2.437933 3.706579 1.756168 0.000000 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0.000000 3.231315 0.000000 2.438678 1.583554 0.000000 3.811810 1.548928 2.556061 0.000000 4.615460 1.558056 2.530413 2.544662 0.000000 3.128548 1.549745 2.561423 2.578222 2.510590 0.000000 1.262809 2.619742 1.533271 3.072164 3.936748 3.138322 0.000000 4.765520 2.577502 3.170236 1.423083 3.038515 3.901979 3.761916 0.000000 4.058881 2.598856 3.612994 1.418776 3.727145 2.918484 3.655237 2.430390 0.000000 2.442261 3.654218 2.611524 3.549614 4.886135 4.457394 1.528346 3.759500 4.056237 0.000000 5.715613 3.886135 4.460952 2.472375 4.379916 5.045702 4.761935 1.411455 2.816338 4.421694 0.000000 5.140615 3.901330 4.787647 2.469313 4.885337 4.329586 4.678592 2.811897 1.414786 4.677128 2.436792 0.000000 2.842915 4.905575 3.975638 4.673409 6.274224 5.406888 2.573059 4.978884 4.782112 1.536859 5.373181 5.190420 0.000000 5.884418 4.414346 5.142821 2.865701 5.158853 5.226512 5.161689 2.450194 2.453057 4.848093 1.414690 1.411869 5.478414 0.000000 2.663760 2.184729 1.107170 3.496553 2.735546 2.720429 2.153395 4.172492 4.510040 3.402879 5.512209 5.774130 4.650804 6.203691 0.000000 3.311840 2.202976 1.106021 2.811288 2.701446 3.507723 2.173244 2.892523 4.060084 2.644075 4.154713 5.040692 4.162256 5.088922 1.794518 0.000000 5.370833 2.200931 3.509243 2.800528 1.105125 2.764565 4.792548 3.323096 3.727460 5.727641 4.483340 4.792565 7.047451 5.115210 3.749674 3.731453 0.000000 4.744392 2.199379 2.762064 3.508715 1.105990 2.724721 4.214894 4.077806 4.628509 5.338411 5.449752 5.875880 6.711771 6.227759 2.502637 3.032975 1.791193 0.000000 5.129827 2.227553 2.788125 2.817311 1.104384 3.499503 4.228837 2.762419 4.163056 4.894139 4.066755 5.125737 6.376389 5.096431 3.113737 2.495560 1.785765 1.785285 0.000000 2.443659 2.218818 2.808240 2.903893 3.496992 1.102134 2.800238 4.284288 2.873129 4.103570 5.284527 4.220094 4.779206 5.266986 3.042365 3.849769 3.810646 3.725964 4.390192 0.000000 3.383274 2.184021 2.800376 3.525369 2.692722 1.105047 3.521460 4.735018 4.015922 4.979220 5.980059 5.428712 5.953902 6.277527 2.499134 3.760976 3.046146 2.436014 3.718648 1.772623 0.000000 4.125205 2.197631 3.534112 2.819957 2.783646 1.105652 4.139895 4.133720 2.876458 5.347026 5.134436 4.187537 6.254620 5.164479 3.747761 4.365305 2.578766 3.112457 3.813560 1.799838 1.787887 0.000000 5.073355 2.777457 3.075192 2.187516 2.817580 4.281324 3.944875 1.096510 3.431557 3.934491 2.162677 3.908199 5.321586 3.433606 3.958759 2.471067 3.286054 3.756306 2.175462 4.801433 4.918731 4.624217 0.000000 3.815128 2.813271 3.849825 2.181177 4.036441 2.516963 3.757754 3.429555 1.093795 4.426004 3.909934 2.165652 4.982638 3.434137 4.573016 4.540831 3.990728 4.765745 4.701470 2.231344 3.598403 2.372602 4.348834 0.000000 3.169994 3.453453 2.790429 2.925717 4.617707 4.463764 2.142262 2.867984 3.437706 1.109746 3.357557 3.855988 2.200079 3.828883 3.793405 2.635545 5.345233 5.273801 4.515492 4.239598 5.157366 5.196289 3.155183 4.042960 0.000000 3.128165 4.141621 2.840297 4.204202 5.123553 5.106397 2.140083 4.172272 4.946447 1.111727 4.890345 5.567300 2.195496 5.550425 3.464278 2.528635 6.072650 5.471954 4.951246 4.898763 5.477253 6.050318 4.058155 5.390561 1.762119 0.000000 6.573625 4.751788 5.174989 3.459463 5.044489 6.023635 5.526258 2.174632 3.912435 5.001243 1.096142 3.433170 5.956978 2.180651 6.203816 4.666346 5.169822 6.091160 4.519875 6.311024 6.900053 6.135373 2.480561 5.006068 3.915114 5.285634 0.000000 5.662299 4.773261 5.670367 3.455105 5.813234 4.930306 5.396056 3.907952 2.175541 5.397658 3.433539 1.096105 5.658398 2.178008 6.613713 6.023749 5.643086 6.760340 6.146782 4.667093 6.032214 4.680224 5.004294 2.482782 4.660687 6.366742 4.344417 0.000000 2.846232 4.897547 4.277010 4.515305 6.378941 5.182148 2.850880 5.003193 4.299836 2.186788 5.285152 4.622197 1.103702 5.113571 5.001427 4.645872 7.020470 6.882979 6.612474 4.419730 5.842483 5.909622 5.552932 4.367208 2.559563 3.113323 5.992092 4.916481 0.000000 2.769243 5.393753 4.296115 5.430052 6.744132 5.726394 2.831764 5.855624 5.579123 2.189087 6.383046 6.129739 1.103519 6.516799 4.736467 4.579845 7.579886 7.021187 6.912070 5.034371 6.103483 6.656755 6.117250 5.630712 3.117639 2.570132 6.982304 6.562818 1.775358 0.000000 3.934412 5.717984 4.791523 5.303190 7.011704 6.368252 3.523053 5.352641 5.410940 2.187122 5.526103 5.581816 1.104607 5.643222 5.525523 4.772075 7.779758 7.517110 6.977113 5.793262 6.959263 7.175660 5.656578 5.749207 2.546530 2.529450 5.942864 6.032704 1.792014 1.794681 0.000000 6.831213 5.510010 6.197741 3.961381 6.216823 6.289429 6.129939 3.444752 3.447848 5.659823 2.184312 2.182484 6.124020 1.095683 7.271515 6.093231 6.123740 7.296750 6.099736 6.282133 7.352570 6.177468 4.337121 4.338360 4.620581 6.339690 2.518014 2.516169 5.719616 7.197370 6.135058 0.000000 0.7891222 0.5883875 0.4389036 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6915 LenP2D= 23446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.238119026169 -580.289421756389 -0.051302730220 -580.506378462537 -0.216956706148 -579.819503746947 0.686874715590 -580.529935038142 -0.710431291195 -580.599489885075 -0.069554846933 -580.599519206565 -0.000029321490 -580.599590694649 -0.000071488085 -580.599597557079 -0.000006862429 -580.599730462000 -0.000132904921 -580.599730522061 -0.000000060062 -580.599730665290 -0.000000143228 -580.599730751601 -0.000000086311 -580.599730767543 -0.000000015942 -580.599730767911 -0.000000000368 -580.599730767964 -0.000000000053 -580.599730767965 -0.000000000001 -580.599730768 17 5.783365450685e+02 -3.146542991556e+03 1.089509533451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.20986874e-01 -5.49588098e-01 -7.58149926e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 0.014068327 0.019114581 0.034341308 -0.006096574 -0.011387721 0.000050457 0.005774399 0.004534881 0.005223416 -0.047299754 -0.044268734 0.010162480 -0.001639934 -0.002986660 -0.002436332 -0.000018222 0.001917198 0.001905459 -0.006879893 -0.017638419 -0.027147330 0.012423692 0.017321505 -0.020601020 0.021023507 0.016448779 0.020797132 0.001058319 0.002949918 0.005425871 0.003686637 0.005905650 -0.012979550 0.007219120 0.004702816 0.009331998 -0.003646797 0.005184197 0.001970107 0.009980142 0.010432186 0.000612361 -0.003810602 -0.006900461 -0.002270637 0.000152889 -0.000285870 -0.008141180 0.004762983 -0.000420188 0.002702946 -0.004916892 -0.005182815 0.000924809 0.001524099 0.003181915 -0.006001648 -0.000931560 0.005932804 0.001965170 -0.003985649 -0.004688815 -0.003235274 0.005629380 -0.001762314 0.001365345 -0.004420057 -0.004419639 -0.004739482 -0.006362021 -0.005137599 0.002019371 0.000300195 -0.002249435 -0.009735080 -0.004223543 -0.007759647 -0.005213262 0.002335554 0.003300197 -0.005895530 0.003028265 0.002713684 0.005724874 0.003217731 0.004138624 0.001540733 -0.000452199 -0.000108287 0.005514178 -0.006172931 0.002283862 -0.002907630 0.004671391 0.005133808 -0.000274058 0.047299754 0.010749570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.614249627792 -580.614261791108 -0.000012163316 -580.614261664923 0.000000126185 -580.614261857049 -0.000000192126 -580.614261879852 -0.000000022802 -580.614261882202 -0.000000002350 -580.614261882381 -0.000000000179 -580.614261882371 0.000000000010 -580.614261882 8 5.774817007274e+02 -3.142124296076e+03 1.087615380157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.749448 -9.982921 -9.931433 -9.916093 -9.909059 -9.907640 -9.907296 -9.906415 -9.904412 -9.903702 -9.900872 -9.888835 -9.878552 -9.878088 -0.944138 -0.783932 -0.744696 -0.701796 -0.676095 -0.668233 -0.645455 -0.617587 -0.572801 -0.555112 -0.542624 -0.499399 -0.469451 -0.454345 -0.420484 -0.417063 -0.412018 -0.400123 -0.397149 -0.388593 -0.375058 -0.369907 -0.355979 -0.340659 -0.336815 -0.326493 -0.322479 -0.322110 -0.313162 -0.312081 -0.307934 -0.295982 -0.291925 -0.284161 -0.278001 -0.227866 -0.220831 -0.192518 -0.060935 -0.041650 -0.037815 0.071343 0.087602 0.089946 0.098249 0.103616 0.112821 0.115973 0.125577 0.129436 0.134198 0.136706 0.150189 0.154851 0.163997 0.164917 0.171101 0.173888 0.180138 0.184269 0.191205 0.197818 0.203862 0.206259 0.213886 0.215878 0.225141 0.237916 0.248144 0.249667 0.264558 0.267525 0.278132 0.282649 0.289270 0.294741 0.302511 0.318199 0.323492 0.335645 0.346275 0.358165 0.363675 0.367663 0.373137 0.378874 0.387567 0.389835 0.399103 0.416460 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2.635825 2.587356 2.669714 2.646649 2.678419 2.857838 2.687784 2.650560 2.927948 2.728806 2.711450 2.830667 3.064030 2.953639 5.150162 57.409007 57.415123 57.412600 57.406428 57.400647 57.396016 57.395459 57.396004 57.385194 57.393304 57.395406 57.391511 57.381699 105.843607 5.774817007274D+02 PT5760S 2017-06-13T08:44:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.184165 0.181827 -0.557593 0.520605 -0.739924 -0.811730 0.233454 -0.424202 -0.384251 -0.477523 -0.276375 -0.268566 -0.686321 -0.248534 0.232165 0.231614 0.235140 0.208099 0.213999 0.264376 0.212441 0.218424 0.235397 0.256579 0.231224 0.226932 0.225437 0.227198 0.234485 0.228781 0.212272 0.228738 0.00000 -9.90764 -9.90730 -9.90641 -9.90441 -9.90370 -9.90087 -9.88884 -9.87855 -9.87809 -0.94414 -0.78393 -0.74470 -0.70180 -0.67610 -0.66823 -0.64546 -0.61759 -0.57280 -0.55511 -0.54262 -0.49940 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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 -18.74945 -9.98292 -9.93143 -9.91609 -9.90906 -9.90764 -9.90730 -9.90641 -9.90441 -9.90370 -9.90087 -9.88884 -9.87855 -9.87809 -0.94414 -0.78393 -0.74470 -0.70180 -0.67610 -0.66823 -0.64546 -0.61759 -0.57280 -0.55511 -0.54262 -0.49940 -0.46945 -0.45434 -0.42048 -0.41706 -0.41202 -0.40012 -0.39715 -0.38859 -0.37506 -0.36991 -0.35598 -0.34066 -0.33682 -0.32649 -0.32248 -0.32211 -0.31316 -0.31208 -0.30793 -0.29598 -0.29192 -0.28416 -0.27800 -0.22787 -0.22083 -0.19252 -0.06093 -0.04165 -0.03781 0.07134 0.08760 0.08995 0.09825 0.10362 0.11282 0.11597 0.12558 0.12944 0.13420 0.13671 0.15019 0.15485 0.16400 0.16492 0.17110 0.17389 0.18014 0.18427 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0.01424 -0.22522 0.64251 -2.23814 0.93477 0.02534 -1.10309 -0.99177 0.17428 0.17891 -0.74772 -0.01614 0.18341 0.36535 0.13630 0.05048 -1.03848 -0.19149 -0.26669 0.36747 -0.22229 -0.20044 -0.53987 -0.01399 -0.01649 0.41735 1.44806 1.93177 -1.78654 -2.10210 0.69589 -0.76411 -0.37563 0.10423 -0.16060 0.63274 0.06586 0.04183 -0.15348 0.57866 0.36722 -0.72211 0.40127 -0.14596 -0.22211 0.06058 -0.10046 -0.52346 0.19230 0.86618 -0.03492 -0.21003 -0.14662 0.96715 -2.09111 0.95003 0.92935 -1.12798 0.80349 1.92740 0.48262 0.58279 1.39891 -1.59593 0.01518 -0.68046 -1.32123 -1.73882 -0.34085 -0.09515 0.06300 -0.09472 -0.00913 0.02403 -0.06316 0.00146 0.01264 0.01370 0.03766 -0.00093 -0.07981 -0.04037 -0.00321 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85914 0.97634 0.86699 1.01119 1.30866 1.04651 0.34906 0.43157 0.23459 1.17441 0.81393 0.72537 0.53449 0.82668 0.85389 0.87209 0.02858 0.00898 0.00926 1.17430 0.81406 0.72465 0.68772 0.86566 0.90120 0.90114 0.10892 0.15688 0.16433 1.17443 0.81390 0.75290 0.43434 0.79543 0.85832 0.91500 0.10459 -0.03716 -0.26520 1.17428 0.81423 0.72519 0.70926 0.91470 0.88168 0.90185 0.22473 0.17126 0.19870 1.17423 0.81424 0.72223 0.72130 0.92494 0.91740 0.87040 0.21523 0.24871 0.15043 1.17472 0.81379 0.79487 0.37711 0.70199 0.90021 0.81979 0.12663 0.04613 0.02591 1.17437 0.81403 0.74980 0.54757 0.81059 0.87966 0.92728 0.20715 0.13095 0.16053 1.17438 0.81400 0.75065 0.57505 0.80341 0.87290 0.93867 0.18888 0.08291 0.20005 1.17427 0.81416 0.72692 0.63785 0.91747 0.86480 0.89723 0.18546 0.09264 0.17782 1.17441 0.81412 0.75370 0.53428 0.79962 0.87155 0.93340 0.18653 0.08075 0.11084 1.17442 0.81410 0.75411 0.53499 0.79856 0.87429 0.93043 0.19141 0.10798 0.06408 1.17423 0.81439 0.72468 0.68385 0.91571 0.88451 0.90882 0.21632 0.17529 0.17941 1.17442 0.81416 0.75459 0.53767 0.80736 0.88590 0.91071 0.21832 0.16740 -0.02865 0.50784 0.26441 0.51427 0.28028 0.50976 0.25996 0.51079 0.27653 0.51392 0.27672 0.50940 0.23054 0.51121 0.27504 0.51082 0.27902 0.51813 0.25609 0.51773 0.23038 0.50522 0.23555 0.50679 0.26587 0.51642 0.25855 0.51616 0.25877 0.50886 0.26138 0.50873 0.26247 0.51074 0.28102 0.51587 0.25489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.216599 0.152318 -0.498859 0.453467 -0.715871 -0.759118 0.218871 -0.401923 -0.400910 -0.488606 -0.259207 -0.244357 -0.677208 -0.241864 0.227747 0.205443 0.230280 0.212679 0.209356 0.260062 0.213748 0.210163 0.225787 0.251890 0.259229 0.227336 0.225028 0.225071 0.229764 0.228800 0.208243 0.229239 0.00000 5.29063807e-01 5.95786865e-02 -9.64966014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3447 0.1514 -2.4527 2.8013 -92.1175 -80.6006 -83.5553 1.7927 7.8896 1.3069 -6.6930 4.8238 1.8692 1.7927 7.8896 1.3069 67.1456 28.0962 -4.9279 26.0118 25.4588 -20.3197 36.1051 16.7179 0.9490 -4.7469 -1978.7232 -1434.8029 -596.8997 -43.0029 151.7855 0.0587 27.8552 99.0531 39.1672 -521.3900 -440.4893 -347.1643 16.5067 32.3972 -7.6952 0 -580.6142619 7.977E-9 9.579E-6 -4.9761023,3.5863968,1.3897055,1.3328209,5.8657108,0.9716329 C01 [X(C13H18O1)] 0.5290638 0.0595787 -0.964966 @ 0.000001462 -0.000003944 0.000009415 -0.000021730 0.000000002 0.000015915 0.000043294 -0.000012872 -0.000002440 -0.000014607 -0.000011427 -0.000002814 0.000005980 -0.000006937 -0.000009613 0.000001841 0.000011884 0.000000572 -0.000016079 0.000015647 0.000011678 0.000013745 0.000021520 -0.000012486 0.000013709 0.000013379 -0.000007138 0.000008488 -0.000007209 -0.000002619 -0.000010315 -0.000015575 -0.000005767 0.000002564 0.000001700 -0.000012837 -0.000011619 0.000010138 -0.000001542 -0.000006010 0.000000890 -0.000003916 0.000003774 -0.000000243 0.000020152 -0.000003559 -0.000004177 0.000001143 0.000000337 0.000000250 0.000005167 0.000001745 0.000000481 0.000012233 -0.000002615 -0.000000169 0.000008037 0.000004975 0.000005971 0.000003526 0.000007022 0.000001214 0.000011762 0.000000793 0.000002574 0.000005763 -0.000008736 -0.000005576 -0.000001542 -0.000004159 0.000012248 -0.000004768 0.000003766 -0.000010748 0.000000730 -0.000007279 -0.000011656 0.000007190 -0.000006851 -0.000003700 -0.000008531 0.000000647 0.000006438 -0.000011269 0.000007359 -0.000001254 -0.000005492 -0.000001020 -0.000003365 -0.000005669 -0.000005789 -0.000005253 0.000000701 -0.000001132 -0.000000231 -0.000015540 172.13849999999996 AuxInfo=1/0/N:13,5,6,10,14,11,12,8,9,3,4,7,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:32O1CCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s4;s7;s8;s9;s10;s11s12;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000078639 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,5,6,10,14,11,12,8,9,3,4,7,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:32O1CCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s4;s7;s8;s9;s10;s11s12;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12383.inp" -scrdir="/scratch/" chk=000078639-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 000078639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 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 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 (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| 0.000201 0.000043 0.061665 0.021970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.022037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.4129706737 176 408 176 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,5,6,10,14,11,12,8,9,3,4,7,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:32O1CCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s4;s7;s8;s9;s10;s11s12;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231315 0.000000 2.438678 1.583553 0.000000 3.811809 1.548928 2.556061 0.000000 4.615460 1.558056 2.530413 2.544662 0.000000 3.128548 1.549745 2.561423 2.578222 2.510590 0.000000 1.262809 2.619742 1.533271 3.072164 3.936748 3.138323 0.000000 4.765520 2.577502 3.170235 1.423084 3.038516 3.901979 3.761916 0.000000 4.058881 2.598856 3.612993 1.418775 3.727144 2.918484 3.655237 2.430389 0.000000 2.442262 3.654218 2.611524 3.549614 4.886136 4.457395 1.528347 3.759500 4.056237 0.000000 5.715612 3.886135 4.460952 2.472375 4.379916 5.045702 4.761935 1.411454 2.816337 4.421693 0.000000 5.140614 3.901331 4.787647 2.469313 4.885337 4.329586 4.678592 2.811897 1.414786 4.677128 2.436792 0.000000 2.842915 4.905575 3.975637 4.673410 6.274224 5.406888 2.573059 4.978884 4.782112 1.536858 5.373181 5.190420 0.000000 5.884417 4.414346 5.142821 2.865701 5.158853 5.226512 5.161690 2.450194 2.453056 4.848093 1.414690 1.411869 5.478414 0.000000 2.663760 2.184729 1.107170 3.496553 2.735546 2.720429 2.153394 4.172493 4.510040 3.402880 5.512209 5.774130 4.650803 6.203691 0.000000 3.311840 2.202976 1.106021 2.811289 2.701447 3.507724 2.173244 2.892523 4.060083 2.644075 4.154713 5.040692 4.162255 5.088922 1.794518 0.000000 5.370833 2.200932 3.509243 2.800528 1.105125 2.764565 4.792548 3.323096 3.727459 5.727641 4.483339 4.792564 7.047451 5.115210 3.749674 3.731454 0.000000 4.744392 2.199379 2.762064 3.508714 1.105990 2.724721 4.214894 4.077806 4.628509 5.338412 5.449752 5.875880 6.711771 6.227758 2.502637 3.032975 1.791193 0.000000 5.129827 2.227554 2.788125 2.817311 1.104384 3.499503 4.228837 2.762420 4.163055 4.894139 4.066755 5.125737 6.376389 5.096431 3.113738 2.495560 1.785765 1.785286 0.000000 2.443659 2.218818 2.808240 2.903892 3.496992 1.102134 2.800237 4.284287 2.873129 4.103570 5.284526 4.220093 4.779206 5.266985 3.042365 3.849769 3.810646 3.725964 4.390192 0.000000 3.383274 2.184020 2.800376 3.525369 2.692721 1.105047 3.521459 4.735018 4.015921 4.979221 5.980058 5.428712 5.953902 6.277527 2.499134 3.760976 3.046146 2.436013 3.718648 1.772624 0.000000 4.125205 2.197631 3.534111 2.819956 2.783645 1.105652 4.139895 4.133720 2.876457 5.347026 5.134436 4.187537 6.254620 5.164478 3.747760 4.365305 2.578766 3.112456 3.813560 1.799839 1.787887 0.000000 5.073355 2.777457 3.075192 2.187516 2.817580 4.281324 3.944875 1.096511 3.431556 3.934491 2.162677 3.908199 5.321586 3.433606 3.958759 2.471068 3.286053 3.756306 2.175461 4.801433 4.918731 4.624217 0.000000 3.815127 2.813271 3.849824 2.181177 4.036441 2.516963 3.757754 3.429555 1.093796 4.426005 3.909935 2.165652 4.982638 3.434137 4.573016 4.540831 3.990728 4.765745 4.701470 2.231344 3.598403 2.372603 4.348834 0.000000 3.169993 3.453453 2.790428 2.925717 4.617707 4.463764 2.142262 2.867983 3.437706 1.109746 3.357556 3.855988 2.200079 3.828884 3.793405 2.635544 5.345232 5.273801 4.515491 4.239597 5.157365 5.196289 3.155183 4.042960 0.000000 3.128165 4.141621 2.840297 4.204202 5.123554 5.106398 2.140084 4.172272 4.946446 1.111727 4.890344 5.567299 2.195496 5.550425 3.464279 2.528634 6.072650 5.471953 4.951245 4.898763 5.477253 6.050318 4.058154 5.390562 1.762119 0.000000 6.573625 4.751788 5.174989 3.459463 5.044489 6.023636 5.526258 2.174631 3.912435 5.001243 1.096142 3.433170 5.956978 2.180651 6.203816 4.666346 5.169821 6.091160 4.519875 6.311023 6.900053 6.135373 2.480561 5.006069 3.915115 5.285634 0.000000 5.662299 4.773261 5.670367 3.455105 5.813235 4.930306 5.396057 3.907952 2.175542 5.397659 3.433540 1.096105 5.658399 2.178008 6.613714 6.023750 5.643086 6.760340 6.146783 4.667092 6.032214 4.680225 5.004294 2.482783 4.660688 6.366742 4.344417 0.000000 2.846231 4.897546 4.277009 4.515305 6.378941 5.182149 2.850881 5.003193 4.299836 2.186788 5.285152 4.622196 1.103703 5.113571 5.001427 4.645872 7.020470 6.882978 6.612474 4.419729 5.842483 5.909622 5.552932 4.367207 2.559564 3.113324 5.992093 4.916481 0.000000 2.769243 5.393752 4.296115 5.430052 6.744132 5.726394 2.831763 5.855623 5.579122 2.189087 6.383045 6.129738 1.103518 6.516798 4.736466 4.579844 7.579885 7.021187 6.912070 5.034371 6.103483 6.656754 6.117249 5.630711 3.117639 2.570132 6.982304 6.562818 1.775358 0.000000 3.934412 5.717984 4.791523 5.303191 7.011705 6.368252 3.523054 5.352641 5.410940 2.187122 5.526103 5.581815 1.104608 5.643222 5.525523 4.772075 7.779758 7.517110 6.977113 5.793262 6.959263 7.175660 5.656579 5.749207 2.546530 2.529450 5.942864 6.032705 1.792015 1.794681 0.000000 6.831212 5.510010 6.197740 3.961380 6.216823 6.289429 6.129938 3.444751 3.447847 5.659822 2.184312 2.182483 6.124020 1.095682 7.271514 6.093231 6.123739 7.296749 6.099735 6.282132 7.352569 6.177467 4.337120 4.338359 4.620581 6.339689 2.518014 2.516169 5.719616 7.197370 6.135058 0.000000 C13H18O 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 0 172.13849999999996 AuxInfo=1/0/N:13,5,6,10,14,11,12,8,9,3,4,7,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:32O1CCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s4;s7;s8;s9;s10;s11s12;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7891222 0.5883876 0.4389037 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= 7260 NPrTT= 36394 LenC2= 6915 LenP2D= 23446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.283418974120 -580.323610858528 -0.040191884408 -580.510391616938 -0.186780758411 -579.796781220846 0.713610396092 -580.542057283028 -0.745276062182 -580.614149036620 -0.072091753592 -580.614209807963 -0.000060771344 -580.614311951671 -0.000102143708 -580.614323100954 -0.000011149283 -580.614275656548 0.000047444406 -580.614275686462 -0.000000029914 -580.614275928574 -0.000000242112 -580.614276102543 -0.000000173969 -580.614276116418 -0.000000013875 -580.614276116792 -0.000000000374 -580.614276116862 -0.000000000070 -580.614276116871 -0.000000000008 -580.614276117 17 5.774815320006e+02 -3.142124240475e+03 1.087615461684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 2.19D+02 5.35D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 3.23D+01 1.12D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 8.61D-02 3.61D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 1.77D-05 3.85D-04. 46 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 3.83D-09 4.67D-06. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 3.44D-13 4.29D-08. 1 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 2.82D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.847 20.862 139.146 4.704 -2.008 131.961 219.777 56.959 223.311 21.781 -4.299 275.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856S 2017-06-13T08:51:56.000+02:00 -18.74943 -9.98291 -9.93144 -9.91609 -9.90906 -9.90764 -9.90730 -9.90642 -9.90442 -9.90370 -9.90087 -9.88885 -9.87855 -9.87810 -0.94413 -0.78393 -0.74470 -0.70179 -0.67610 -0.66823 -0.64545 -0.61759 -0.57280 -0.55511 -0.54262 -0.49940 -0.46945 -0.45435 -0.42049 -0.41706 -0.41202 -0.40012 -0.39715 -0.38860 -0.37506 -0.36990 -0.35598 -0.34066 -0.33682 -0.32650 -0.32248 -0.32211 -0.31316 -0.31208 -0.30793 -0.29598 -0.29192 -0.28416 -0.27800 -0.22787 -0.22083 -0.19251 -0.06093 -0.04165 -0.03781 0.07134 0.08760 0.08996 0.09824 0.10362 0.11281 0.11596 0.12557 0.12944 0.13419 0.13670 0.15018 0.15485 0.16399 0.16491 0.17110 0.17389 0.18014 0.18426 0.19121 0.19782 0.20386 0.20625 0.21388 0.21588 0.22513 0.23792 0.24813 0.24966 0.26456 0.26752 0.27814 0.28264 0.28927 0.29473 0.30250 0.31820 0.32349 0.33565 0.34629 0.35815 0.36367 0.36766 0.37312 0.37889 0.38758 0.38984 0.39910 0.41646 0.42176 0.42773 0.43338 0.43806 0.45619 0.45797 0.47338 0.48415 0.50339 0.51225 0.51950 0.53724 0.54471 0.57070 0.57988 0.61034 0.61680 0.62437 0.63817 0.67373 0.68133 0.69367 0.71910 0.78439 0.81261 0.81728 0.85544 0.88322 0.90172 0.91234 0.92382 0.94412 0.95682 0.97088 0.99103 0.99845 1.03482 1.04807 1.06949 1.08597 1.09836 1.10325 1.11492 1.13785 1.14597 1.16255 1.18752 1.19760 1.21568 1.22041 1.26740 1.29306 1.33167 1.35726 1.40408 1.44726 1.51073 1.71218 22.32295 22.45770 22.54424 22.55727 22.58335 22.60695 22.63846 22.64593 22.66498 22.68073 22.68955 22.71480 22.78146 41.55741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.216637 0.151698 -0.498689 0.453875 -0.715873 -0.759000 0.218931 -0.402014 -0.400973 -0.488648 -0.259196 -0.244422 -0.677217 -0.241774 0.227775 0.205447 0.230290 0.212714 0.209394 0.260069 0.213760 0.210158 0.225781 0.251879 0.259234 0.227334 0.225026 0.225089 0.229763 0.228800 0.208242 0.229184 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 O C C C C C C C C C C C C C -0.216637 0.151698 -0.065467 0.453875 -0.063476 -0.075013 0.218931 -0.176233 -0.149094 -0.002080 -0.034170 -0.019333 -0.010412 -0.012591 0.00000 -6.73557435e-01 -5.49271591e-04 -8.72413029e-01 1.33846790e+02 2.08621036e+01 1.39145869e+02 4.70386356e+00 -2.00801922e+00 1.31960631e+02 -8.9496 -0.0003 0.0007 0.0008 5.2747 12.5185 25.1434 33.7864 52.5255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2671 33.6176 52.4786 76.2268 122.1634 156.2149 183.8074 218.8345 226.1172 242.2497 267.9505 284.9326 310.8903 339.1790 371.3363 404.9230 415.1271 437.2307 488.4607 521.8345 561.3840 617.4831 624.1597 694.2369 706.0657 755.1108 769.9265 803.1624 844.8391 854.5667 908.9144 919.6340 941.8967 945.4652 978.5619 990.3316 995.6027 1003.1721 1010.6368 1026.9390 1048.5065 1058.1868 1083.0106 1098.8081 1122.4356 1164.0148 1173.9132 1181.1830 1188.5823 1198.4159 1241.9470 1286.2160 1297.5181 1321.8222 1337.7076 1374.3593 1383.0530 1393.6431 1403.3725 1429.3337 1433.1133 1449.9985 1465.1964 1467.6710 1470.7386 1477.4550 1480.9090 1488.2118 1492.6840 1587.7694 1610.9103 1620.8128 2957.3000 2977.5967 2985.3406 2991.1329 2996.0956 3004.7450 3056.8173 3071.0537 3078.1974 3081.5431 3092.2394 3097.1770 3097.8123 3117.2595 3126.9097 3139.5002 3155.7860 3168.4632 4.3006 3.7295 3.4122 1.9266 3.1264 2.0505 1.7067 3.0942 1.0703 2.6880 3.0278 3.1761 1.1336 2.9468 3.0078 2.7985 2.2651 3.5995 2.4853 2.8464 2.7292 6.3937 2.9741 4.3074 1.6689 2.0810 1.9136 2.1806 2.2548 1.2521 1.8963 1.5099 1.4380 1.9613 1.3872 6.0032 1.3144 1.5976 1.4438 2.4969 1.8000 1.7187 1.7209 2.0685 2.1137 2.7378 1.0761 2.3819 1.5864 1.1315 1.2471 2.0994 1.4241 1.3802 1.9472 5.2335 1.2611 1.2128 1.2018 1.1486 2.0083 1.1016 1.0895 1.0397 1.0625 1.0504 1.2841 1.4913 1.0701 5.8840 6.0276 7.4840 1.0624 1.0351 1.0375 1.0568 1.0361 1.0951 1.1037 1.1000 1.0988 1.0995 1.1003 1.0991 1.0997 1.0850 1.0872 1.0935 1.0961 1.0979 0.0015 0.0025 0.0055 0.0066 0.0275 0.0295 0.0340 0.0873 0.0322 0.0929 0.1281 0.1519 0.0646 0.1997 0.2444 0.2703 0.2300 0.4054 0.3494 0.4567 0.5068 1.4363 0.6827 1.2232 0.4902 0.6991 0.6684 0.8288 0.9482 0.5387 0.9230 0.7524 0.7516 1.0330 0.7827 3.4689 0.7676 0.9472 0.8688 1.5514 1.1659 1.1339 1.1893 1.4714 1.5690 2.1856 0.8737 1.9580 1.3205 0.9575 1.1334 2.0463 1.4126 1.4208 2.0530 5.8243 1.4212 1.3878 1.3946 1.3826 2.4302 1.3646 1.3781 1.3195 1.3541 1.3510 1.6592 1.9460 1.4048 8.7397 9.2158 11.5837 5.4741 5.4071 5.4481 5.5706 5.4798 5.8253 6.0764 6.1124 6.1343 6.1515 6.1988 6.2119 6.2176 6.2121 6.2628 6.3500 6.4317 6.4941 4.2037 0.2671 0.6982 0.7812 3.3041 0.7409 0.6388 0.0174 0.0526 3.9588 0.4937 1.3482 1.4372 0.6556 0.5718 0.1657 3.1640 0.7414 0.2407 2.9178 17.6849 0.0514 0.9457 0.0233 55.5282 5.3828 35.4905 13.4064 2.3407 0.1680 2.4936 2.3841 1.4376 9.1852 0.1600 0.3661 0.4863 5.8450 2.4102 11.4476 9.0929 13.0487 6.0849 5.1601 19.0979 16.9857 0.2781 25.9163 18.3765 0.6359 2.1817 22.2395 14.3676 0.9991 45.5872 4.9498 15.6875 20.8622 22.8452 24.9474 5.4481 5.7541 0.9022 10.6612 10.5034 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