Gaussian 09 GINC-KIMIK2034 CBGUSER 000223403 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,10,12,11,13,8,9,14,15,6,7,5,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s7;s6;s7;s8;s9;s3s14s15;s10;s11;s12;s13;s17s19;s18s20;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12615.inp" -scrdir="/scratch/" chk=000223403.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223403 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 3 3 16 5 6 7 23 8 9 10 12 11 13 14 24 15 25 17 26 18 27 19 28 20 29 16 30 16 31 21 32 22 33 21 34 22 35 36 37 1.2212 1.2212 1.4755 1.5176 1.5187 1.5183 1.1303 1.4081 1.4039 1.404 1.402 1.4047 1.4014 1.3918 1.091 1.3938 1.093 1.397 1.0888 1.3967 1.0886 1.3979 1.0896 1.3982 1.0904 1.405 1.0956 1.4035 1.0957 1.3987 1.0892 1.3989 1.0892 1.3979 1.0894 1.3976 1.0893 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 5 6 6 7 4 4 8 4 4 10 4 4 11 5 5 14 5 5 15 6 6 17 7 7 18 6 6 19 7 7 20 8 8 16 9 9 16 3 3 14 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 2 16 16 6 7 23 7 23 23 8 9 9 10 12 12 11 13 13 14 24 24 15 25 25 17 26 26 18 27 27 19 28 28 20 29 29 16 30 30 16 31 31 14 15 15 21 32 32 22 33 33 21 34 34 22 35 35 19 36 36 20 37 37 124.5822 117.7052 117.7126 111.3672 112.3412 106.7591 111.9523 107.1182 106.9176 118.4245 121.9757 119.5998 118.7412 121.6812 119.5763 118.621 121.868 119.5104 120.5028 119.9356 119.5588 120.4401 120.1181 119.4412 120.1057 120.2109 119.6814 120.1564 120.2396 119.6036 120.0701 120.3463 119.5836 120.1057 120.2833 119.6095 119.211 121.065 119.724 119.3135 120.92 119.7666 119.4999 119.5686 120.9315 120.222 119.816 119.9619 120.2031 119.8384 119.9585 120.2773 119.7425 119.9802 120.2903 119.7214 119.9882 119.7469 120.1101 120.143 119.7336 120.1034 120.163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 1 1 2 2 6 6 7 7 23 23 5 5 7 7 23 23 5 5 6 6 23 23 4 4 9 9 4 4 8 8 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 24 24 5 5 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 14 15 14 15 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 15 25 15 25 17 26 17 26 19 28 19 28 18 27 18 27 20 29 20 29 16 30 16 30 16 31 16 31 21 32 21 32 22 33 22 33 21 34 21 34 22 35 22 35 3 15 3 15 3 14 3 14 19 36 19 36 20 37 20 37 17 36 17 36 18 37 18 37 -0.566 179.4843 179.4167 -0.533 -74.7252 105.1872 158.7771 -21.3106 41.8841 -138.2035 149.4178 -31.0034 -83.8715 95.7074 33.0278 -147.3934 -82.4434 97.2732 151.3747 -28.9087 34.3547 -145.9286 -179.7707 0.8386 0.3148 -179.0759 179.6588 -0.0557 -0.4298 179.8557 179.9435 0.4524 0.3556 -179.1355 179.9369 0.0334 -0.4877 179.6088 179.8852 0.126 0.1618 -179.5974 -179.9772 0.4712 -0.2631 -179.8146 -0.0086 -179.9895 179.3845 -0.5964 0.2358 -179.7771 179.9522 -0.0607 -0.002 -179.966 179.4918 -0.4721 0.0047 179.991 179.7654 -0.2483 0.2675 -179.7268 -179.8282 0.1775 0.199 -179.7272 179.7536 -0.1726 179.8624 -0.1886 -0.1565 179.7925 -179.9755 0.0756 0.0373 -179.9117 -0.2206 179.8275 179.7433 -0.2086 -0.0705 179.8797 179.9432 -0.1066 0.0879 -179.9602 -179.9178 0.0341 -0.0313 -179.9814 179.8947 -0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11582 LenP2D= 37418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.73D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00529 0.00534 0.00694 0.01416 0.01429 0.01450 0.01653 0.01996 0.02035 0.02052 0.02061 0.02077 0.02081 0.02085 0.02087 0.02093 0.02103 0.02105 0.02106 0.02110 0.02111 0.02115 0.02116 0.02117 0.02119 0.02120 0.02122 0.02132 0.02154 0.02200 0.04814 0.06464 0.06545 0.09931 0.15548 0.15941 0.15982 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16029 0.16095 0.19203 0.19322 0.20283 0.21989 0.22000 0.22000 0.22008 0.22019 0.23113 0.23454 0.23642 0.23986 0.24965 0.25000 0.25002 0.25269 0.26160 0.30126 0.30459 0.30619 0.31074 0.33857 0.34166 0.34453 0.34698 0.34761 0.34860 0.34887 0.34897 0.34903 0.34934 0.34966 0.34977 0.35009 0.35018 0.37078 0.41516 0.41574 0.41661 0.41725 0.41833 0.42224 0.44689 0.44953 0.45003 0.45381 0.45534 0.45591 0.45819 0.45915 0.46071 0.46102 0.48334 0.48927 0.66950 0.94872 RFO step: Lambda=-5.26158716D-08. 1 2 3 0.00273206 0.00000354 0.00000000 0.00000216 0.00000002 0.00000002 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 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 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 D94 2.44238 2.44191 2.79983 2.90635 2.91067 2.90885 2.09746 2.68663 2.68016 2.68100 2.67742 2.68140 2.67721 2.65645 2.07133 2.66302 2.06777 2.66682 2.07355 2.66801 2.07419 2.67277 2.07077 2.67213 2.07046 2.67098 2.06562 2.66634 2.06590 2.67402 2.07071 2.67347 2.07074 2.67035 2.07087 2.67093 2.07088 2.07046 2.07045 2.16235 2.05990 2.06093 1.96003 1.96791 1.84836 1.96914 1.85258 1.85417 2.07411 2.13714 2.07185 2.07217 2.13941 2.07117 2.07718 2.13515 2.07058 2.11695 2.08130 2.08492 2.11139 2.08496 2.08675 2.10985 2.08336 2.08995 2.11029 2.08455 2.08834 2.10486 2.09026 2.08800 2.10511 2.08800 2.08992 2.06809 2.13014 2.08496 2.07317 2.12585 2.08416 2.07854 2.07972 2.12492 2.09554 2.09262 2.09502 2.09521 2.09231 2.09566 2.09953 2.08889 2.09476 2.10008 2.08886 2.09424 2.08542 2.09895 2.09881 2.08510 2.09855 2.09952 -0.00096 3.13731 3.14001 -0.00491 -1.29790 1.82945 2.73724 -0.41859 0.71669 -2.43914 2.65098 -0.52286 -1.38480 1.72454 0.63895 -2.53490 -1.40290 1.71344 2.63697 -0.52987 0.61417 -2.55267 3.13126 -0.00509 0.00337 -3.13299 -3.12779 0.02812 -0.00042 -3.12769 3.11114 -0.02352 0.00052 -3.13414 -3.10980 0.04356 -0.00045 -3.13027 3.11663 -0.02407 -0.00066 -3.14136 -3.11457 0.04594 0.00186 -3.12081 -0.00385 3.13630 3.13249 -0.01055 -0.00190 -3.13900 3.12536 -0.01174 -0.00070 3.13831 3.13394 -0.01024 -0.00179 3.13660 3.13891 -0.00589 0.00055 -3.13816 3.13039 -0.00832 -0.00063 -3.13674 3.12202 -0.01409 3.13962 0.00144 -0.00057 -3.13875 -3.13678 0.00139 0.00043 3.13860 0.00079 3.13787 -3.13822 -0.00113 0.00302 3.13819 -3.13536 -0.00019 -0.00072 -3.13780 3.13799 0.00090 -0.00183 -3.13699 3.13427 -0.00089 0.00004 0.00004 0.00010 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 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 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00006 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00021 0.00007 0.00014 -0.00021 0.00010 0.00011 -0.00015 -0.00018 0.00034 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00009 -0.00348 -0.00364 -0.00332 -0.00348 -0.00335 -0.00352 0.00256 0.00260 0.00236 0.00240 0.00239 0.00243 0.00076 0.00059 0.00080 0.00063 0.00081 0.00063 -0.00038 -0.00037 -0.00022 -0.00021 0.00034 0.00049 0.00018 0.00032 0.00007 0.00004 0.00003 0.00000 -0.00006 -0.00013 -0.00002 -0.00009 -0.00017 -0.00016 0.00000 0.00001 0.00018 0.00016 0.00000 -0.00001 0.00010 0.00009 0.00009 0.00008 -0.00001 -0.00006 -0.00015 -0.00021 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00003 0.00008 0.00004 0.00002 -0.00005 0.00004 -0.00004 0.00005 0.00008 0.00006 0.00009 -0.00009 -0.00013 -0.00004 -0.00007 0.00002 0.00010 0.00003 0.00011 0.00006 0.00010 0.00004 0.00009 -0.00001 -0.00008 0.00003 -0.00005 -0.00005 -0.00010 0.00002 -0.00002 2.44240 2.44194 2.80029 2.90622 2.91071 2.90884 2.09749 2.68654 2.68018 2.68104 2.67736 2.68137 2.67722 2.65659 2.07134 2.66306 2.06779 2.66676 2.07354 2.66798 2.07419 2.67280 2.07073 2.67210 2.07047 2.67083 2.06558 2.66625 2.06586 2.67403 2.07070 2.67345 2.07073 2.67028 2.07086 2.67090 2.07088 2.07045 2.07044 2.16234 2.05992 2.06092 1.96017 1.96774 1.84844 1.96905 1.85258 1.85423 2.07424 2.13697 2.07189 2.07197 2.13962 2.07115 2.07723 2.13509 2.07060 2.11697 2.08132 2.08488 2.11141 2.08491 2.08677 2.10987 2.08332 2.08998 2.11027 2.08455 2.08836 2.10486 2.09027 2.08800 2.10510 2.08794 2.08999 2.06788 2.13021 2.08510 2.07296 2.12595 2.08427 2.07839 2.07954 2.12526 2.09554 2.09262 2.09503 2.09522 2.09231 2.09566 2.09955 2.08887 2.09477 2.10007 2.08887 2.09423 2.08540 2.09895 2.09882 2.08511 2.09854 2.09952 -0.00096 3.13728 3.13995 -0.00500 -1.30138 1.82581 2.73392 -0.42207 0.71334 -2.44266 2.65355 -0.52026 -1.38244 1.72694 0.64134 -2.53247 -1.40214 1.71403 2.63777 -0.52924 0.61498 -2.55204 3.13088 -0.00546 0.00314 -3.13320 -3.12745 0.02861 -0.00024 -3.12737 3.11121 -0.02348 0.00055 -3.13414 -3.10986 0.04343 -0.00046 -3.13036 3.11646 -0.02423 -0.00066 -3.14135 -3.11439 0.04611 0.00187 -3.12082 -0.00376 3.13639 3.13257 -0.01047 -0.00190 -3.13906 3.12521 -0.01195 -0.00073 3.13826 3.13394 -0.01026 -0.00182 3.13658 3.13887 -0.00592 0.00056 -3.13819 3.13047 -0.00828 -0.00061 -3.13680 3.12205 -0.01413 3.13967 0.00153 -0.00051 -3.13866 -3.13688 0.00127 0.00039 3.13853 0.00081 3.13797 -3.13819 -0.00102 0.00308 3.13829 -3.13532 -0.00011 -0.00072 -3.13789 3.13802 0.00085 -0.00188 -3.13708 3.13429 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.009646 0.002732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.831479e-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 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 3 3 16 5 6 7 23 8 9 10 12 11 13 14 24 15 25 17 26 18 27 19 28 20 29 16 30 16 31 21 32 22 33 21 34 22 35 36 37 1.2925 1.2922 1.4816 1.538 1.5403 1.5393 1.1099 1.4217 1.4183 1.4187 1.4168 1.4189 1.4167 1.4057 1.0961 1.4092 1.0942 1.4112 1.0973 1.4118 1.0976 1.4144 1.0958 1.414 1.0956 1.4134 1.0931 1.411 1.0932 1.415 1.0958 1.4147 1.0958 1.4131 1.0959 1.4134 1.0959 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 5 5 5 6 6 7 4 4 8 4 4 10 4 4 11 5 5 14 5 5 15 6 6 17 7 7 18 6 6 19 7 7 20 8 8 16 9 9 16 3 3 14 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 2 16 16 6 7 23 7 23 23 8 9 9 10 12 12 11 13 13 14 24 24 15 25 25 17 26 26 18 27 27 19 28 28 20 29 29 16 30 30 16 31 31 14 15 15 21 32 32 22 33 33 21 34 34 22 35 35 19 36 36 20 37 37 123.8937 118.0237 118.0825 112.3015 112.7531 105.9032 112.8232 106.1448 106.2359 118.8378 122.449 118.7082 118.7265 122.579 118.6694 119.0138 122.3354 118.6355 121.2923 119.2499 119.4571 120.9737 119.4595 119.5618 120.8855 119.3679 119.7455 120.9106 119.4362 119.6532 120.5999 119.763 119.6337 120.614 119.6335 119.7437 118.4927 122.048 119.4592 118.7837 121.8025 119.4133 119.0915 119.1592 121.749 120.0655 119.8985 120.0358 120.047 119.8804 120.0724 120.2942 119.6847 120.0208 120.3257 119.6826 119.991 119.4855 120.2612 120.2528 119.4672 120.2379 120.2939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 2 6 6 7 7 23 23 5 5 7 7 23 23 5 5 6 6 23 23 4 4 9 9 4 4 8 8 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 24 24 5 5 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 14 15 14 15 8 9 8 9 8 9 10 12 10 12 10 12 11 13 11 13 11 13 14 24 14 24 15 25 15 25 17 26 17 26 19 28 19 28 18 27 18 27 20 29 20 29 16 30 16 30 16 31 16 31 21 32 21 32 22 33 22 33 21 34 21 34 22 35 22 35 3 15 3 15 3 14 3 14 19 36 19 36 20 37 20 37 17 36 17 36 18 37 18 -0.0548 179.7547 179.9093 -0.2812 -74.3643 104.8199 156.8324 -23.9833 41.0632 -139.7525 151.89 -29.9579 -79.3434 98.8086 36.6089 -145.2391 -80.3805 98.1729 151.0871 -30.3594 35.1893 -146.2573 179.408 -0.2917 0.1928 -179.5068 -179.2094 1.6112 -0.0242 -179.2035 178.2552 -1.3477 0.0299 -179.573 -178.1786 2.4956 -0.0255 -179.3514 178.5697 -1.3791 -0.0377 -179.9866 -178.4519 2.6323 0.1068 -178.809 -0.2207 179.6968 179.4784 -0.6042 -0.1087 -179.8513 179.0699 -0.6728 -0.0401 179.8118 179.5613 -0.5868 -0.1024 179.7139 179.8463 -0.3374 0.0316 -179.8033 179.3583 -0.4767 -0.0361 -179.7222 178.8785 -0.8076 179.887 0.0827 -0.0326 -179.837 -179.7244 0.0799 0.0246 179.8288 0.0451 179.787 -179.8065 -0.0647 0.1731 179.8048 -179.6428 -0.0111 -0.041 -179.7828 179.7934 0.0515 -0.1047 -179.7362 179.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 274.2087999999998 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0.90659 1.23067 1.02601 1.09401 0.34989 0.29353 0.31491 1.13260 0.85894 0.98170 0.90644 1.31779 1.04529 0.98760 0.40112 0.30463 0.25243 1.15949 0.83051 0.90144 0.55777 1.03301 0.97572 0.97561 0.18985 0.18653 0.15151 1.17422 0.81384 0.71303 0.76831 0.87177 0.88433 0.91460 0.06046 0.06672 0.24806 1.17441 0.81377 0.75922 0.41935 0.90740 0.82587 0.84798 -0.12341 -0.01360 -0.07442 1.17437 0.81383 0.75407 0.39947 0.86552 0.85821 0.87403 -0.04758 -0.05005 -0.11561 1.17436 0.81382 0.75350 0.40229 0.81647 0.89385 0.88869 0.08483 -0.12323 -0.15495 1.17434 0.81398 0.75051 0.55534 0.92217 0.84177 0.87074 0.05265 0.18308 0.22091 1.17434 0.81395 0.75028 0.56766 0.92873 0.84544 0.86275 0.03381 0.19080 0.17660 1.17435 0.81400 0.75174 0.54275 0.86669 0.88191 0.88469 0.13977 0.14066 0.24040 1.17435 0.81399 0.75176 0.53624 0.81842 0.91403 0.90097 0.21405 0.06726 0.23692 1.17434 0.81397 0.75092 0.54307 0.88478 0.87758 0.87548 0.21097 0.08539 0.17262 1.17434 0.81396 0.75123 0.54740 0.80883 0.93688 0.89086 0.15865 0.13439 0.16355 1.17436 0.81400 0.75274 0.57135 0.94321 0.83277 0.84990 0.12750 0.17780 0.13688 1.17436 0.81399 0.75307 0.56797 0.93042 0.82782 0.86669 0.10861 0.17813 0.17425 1.17436 0.81395 0.76652 0.37153 0.78432 0.89857 0.90819 -0.04103 0.03238 -0.04938 1.17439 0.81410 0.75546 0.52055 0.87624 0.87303 0.87252 0.18589 0.07736 0.08369 1.17439 0.81410 0.75534 0.52066 0.80366 0.92842 0.88978 0.15681 0.12645 0.06635 1.17438 0.81409 0.75504 0.52185 0.86281 0.87595 0.88337 0.08041 0.10146 0.17781 1.17438 0.81408 0.75483 0.52298 0.80895 0.91185 0.90112 0.21143 -0.01497 0.16770 1.17439 0.81413 0.75506 0.52872 0.86611 0.88761 0.86796 0.11332 0.17250 0.06641 1.17439 0.81413 0.75505 0.52877 0.81071 0.92777 0.88314 0.19670 0.11270 0.04046 0.50363 0.27153 0.51678 0.22844 0.51341 0.21441 0.51987 0.23640 0.52021 0.23660 0.51876 0.22114 0.51750 0.21789 0.50716 0.21065 0.50706 0.21061 0.51915 0.24975 0.51916 0.24929 0.51897 0.24849 0.51904 0.24870 0.51902 0.24624 0.51904 0.24655 -5.6885 0.1886 0.9213 5.7657 -159.0278 -117.2940 -119.0526 1.9923 4.2454 1.4083 -27.2363 14.4975 12.7388 1.9923 4.2454 1.4083 -214.3094 19.6553 6.0361 -34.2502 -2.7982 21.1040 -8.9310 -1.9413 -8.0698 9.8544 -7512.1146 -2933.7483 -726.1030 217.3365 136.1109 41.7090 108.8327 36.4331 31.8222 -1418.9372 -1144.0088 -604.0747 -13.7952 42.2778 -0.9486 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 0 274.2087999999998 AuxInfo=1/0/N:21,22,17,19,18,20,10,12,11,13,8,9,14,15,6,7,5,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s7;s6;s7;s8;s9;s3s14s15;s10;s11;s12;s13;s17s19;s18s20;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280992 0.000000 1.292454 1.292204 0.000000 6.536620 6.554098 5.837488 0.000000 5.038773 5.038663 4.300178 1.537974 0.000000 7.176334 7.314093 6.561303 1.540258 2.556490 0.000000 7.493778 7.110095 6.618801 1.539296 2.562426 2.565371 0.000000 4.182473 4.802866 3.777076 2.548702 1.421703 3.242085 3.842344 0.000000 4.806873 4.187379 3.781459 2.591834 1.418279 3.556678 2.952939 2.443334 0.000000 8.385254 8.679503 7.864712 2.546707 3.816785 1.418725 3.294830 4.329046 4.910088 0.000000 7.861147 7.448256 6.998506 2.549812 3.305858 3.823565 1.418936 4.434768 3.580997 4.365637 0.000000 6.924663 6.965367 6.292672 2.594215 2.973215 1.416830 3.516887 3.548620 3.637486 2.439036 4.882153 0.000000 8.302742 7.653594 7.323188 2.590247 3.505732 2.982252 1.416719 4.869853 3.548476 3.639346 2.438692 3.556877 0.000000 2.777659 3.654295 2.495852 3.855892 2.464433 4.521562 4.997887 1.405735 2.833443 5.672422 5.490817 4.544724 5.941389 0.000000 3.652317 2.778909 2.494617 3.885045 2.460604 4.753976 4.345832 2.826699 1.409209 6.132022 4.822796 4.613243 4.906643 2.467262 0.000000 2.380120 2.380641 1.481604 4.355951 2.818580 5.126778 5.177476 2.422714 2.427240 6.432297 5.630980 4.980666 5.933923 1.413424 1.410967 0.000000 9.239123 9.588951 8.774288 3.856869 4.978621 2.461669 4.560502 5.378984 5.999947 1.411222 5.701049 2.823053 4.613630 6.630843 7.148627 7.403145 0.000000 8.937514 8.259720 7.982429 3.859557 4.571088 4.985789 2.462704 5.771142 4.553049 5.434555 1.411849 5.953633 2.823327 6.736506 5.719299 6.693921 6.674391 0.000000 7.936230 8.069113 7.397037 3.888874 4.365473 2.459269 4.724368 4.773218 5.011564 2.817575 6.107404 1.414371 4.548980 5.695575 5.896817 6.182890 2.442846 7.105331 0.000000 9.328604 8.444649 8.268370 3.885786 4.717178 4.372969 2.459051 6.112241 4.525997 4.869847 2.816965 4.923764 1.414033 7.108953 5.789019 6.950424 5.772502 2.442634 5.818588 0.000000 9.042192 9.322038 8.572214 4.387692 5.204876 2.848411 5.157088 5.569108 6.046714 2.448413 6.458296 2.452271 5.006199 6.645380 7.053336 7.300371 1.415029 7.424147 1.413086 6.200986 0.000000 9.622098 8.729203 8.572420 4.387719 5.159189 5.212494 2.849140 6.498762 4.960365 5.650611 2.448478 5.975505 2.452630 7.460610 6.155125 7.292335 6.710207 1.414741 6.987357 1.413393 7.318142 0.000000 6.768024 7.055933 6.219880 1.109927 2.129038 2.134263 2.134654 2.660028 3.361272 2.638145 2.637162 3.387475 3.389466 4.027712 4.527133 4.769329 4.021832 4.022471 4.550015 4.551867 4.807746 4.809554 0.000000 4.841158 5.774095 4.659182 2.727260 2.178427 3.174035 4.175983 1.096103 3.435567 3.958549 4.750700 3.668645 5.275202 2.166335 3.922773 3.418251 4.955519 6.150694 4.727308 6.565203 5.287269 6.942038 2.482107 0.000000 5.775501 4.843625 4.660837 2.803124 2.176076 3.737016 2.590812 3.435765 1.094218 5.031401 3.219086 3.837826 2.849382 3.927588 2.169030 3.420166 6.105533 3.927431 5.165843 3.627673 6.166251 4.105093 3.696014 4.340202 0.000000 8.806476 9.147661 8.306804 2.725957 4.140539 2.178000 3.268452 4.637948 5.294980 1.097276 4.030908 3.433483 3.823253 6.035989 6.560344 6.852289 2.175346 5.064869 3.914833 4.901399 3.441009 5.441507 2.433991 4.173466 5.393134 0.000000 7.502965 7.322528 6.763462 2.733090 3.291659 4.146662 2.179213 4.135058 3.761667 4.645211 1.097616 5.292725 3.434026 5.150786 4.855533 5.436787 6.043710 2.175195 6.556624 3.914575 6.879634 3.440756 2.430900 4.347310 3.684932 4.188916 0.000000 6.138202 5.995884 5.418592 2.812038 2.640828 2.179362 3.671140 3.246780 2.955284 3.435065 4.987926 1.095802 3.700384 3.985124 3.745873 4.177967 3.918792 6.029853 2.175754 5.015065 3.441463 6.045414 3.740070 3.664683 3.215809 4.342680 5.395127 0.000000 8.323327 7.709315 7.367678 2.803970 3.652953 2.646054 2.177731 4.940764 3.723087 3.342465 3.433795 2.852255 1.095642 5.988591 5.020942 5.999636 4.059562 3.918829 3.665311 2.176505 4.200832 3.442328 3.739461 5.323218 3.113467 3.816031 4.342190 3.044447 0.000000 2.432997 3.976285 2.693292 4.739385 3.465074 5.287006 5.974193 2.191262 3.926205 6.314857 6.423635 5.289795 6.964078 1.093080 3.447317 2.170772 7.188928 7.701239 6.306995 8.158274 7.189790 8.488716 4.754800 2.524962 5.020319 6.655123 5.978143 4.799429 6.985513 0.000000 3.974523 2.433706 2.691509 4.781043 3.460370 5.633706 4.999211 3.919614 2.191981 7.028865 5.400379 5.393040 5.365357 3.447524 1.093230 2.168191 8.013137 6.087623 6.623904 6.054888 7.842691 6.390925 5.487334 5.015692 2.525305 7.475918 5.527175 4.448329 5.485446 4.332624 0.000000 10.204111 10.632914 9.785181 4.722072 5.935825 3.451217 5.322715 6.286995 7.007061 2.175753 6.333217 3.918810 5.377276 7.567322 8.181507 8.408484 1.095774 7.233513 3.437606 6.412749 2.180655 7.273580 4.716768 5.754279 7.092072 2.501858 6.637877 5.014547 4.900074 8.069738 9.061284 0.000000 9.401323 8.732947 8.480065 4.725552 5.338287 5.941798 3.452004 6.424352 5.308032 6.331843 2.176135 6.967986 3.919089 7.317169 6.352373 7.266703 7.603000 1.095788 8.142671 3.437760 8.427475 2.180800 4.716175 6.777854 4.749853 5.845030 2.500815 7.030517 5.014568 8.230345 6.676705 8.101043 0.000000 8.018945 8.081093 7.491189 4.768298 5.003720 3.448036 5.570998 5.346088 5.452653 3.913416 6.974495 2.176352 5.278263 6.062034 6.154495 6.418841 3.437895 7.930044 1.095860 6.486345 2.178816 7.723798 5.504568 5.401528 5.608028 5.010678 7.453579 2.498906 4.311832 6.628625 6.776714 4.346289 8.985617 0.000000 10.055776 9.043360 8.955454 4.764227 5.560683 5.010505 3.447779 6.963959 5.267711 5.453499 3.912805 5.350469 2.176030 7.920360 6.464869 7.684335 6.150857 3.437497 6.059697 1.095865 6.432137 2.178776 5.506723 7.438353 4.305820 5.591607 5.010419 5.430881 2.500307 8.980729 6.624672 6.759975 4.346314 6.611856 0.000000 9.883465 10.200227 9.459394 5.483258 6.269862 3.944044 6.215070 6.573020 7.076600 3.442394 7.514330 3.445774 5.968437 7.588088 8.031359 8.245281 2.182961 8.432266 2.181119 7.087925 1.095638 8.249727 5.879790 6.255640 7.183475 4.346956 7.952977 4.346159 5.106971 8.069189 8.790412 2.515650 9.439728 2.513362 7.210214 0.000000 10.533831 9.509774 9.448068 5.483302 6.217887 6.277111 3.944768 7.558697 5.920901 6.658546 3.442432 6.999984 3.446244 8.473863 7.038867 8.226490 7.657647 2.182448 7.957765 2.181831 8.259662 1.095633 5.881656 8.021683 5.009249 6.417816 4.346381 7.053073 4.347484 9.507474 7.162444 8.163419 2.515586 8.658948 2.513854 9.147095 0.000000 0.3642965 0.1823166 0.1364523 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11514 LenP2D= 37075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.10D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -936.466687573678 -936.594252632108 -0.127565058429 -936.781012387954 -0.186759755846 -934.538108341705 2.242904046248 -936.692618546678 -2.154510204972 -936.882518557654 -0.189900010976 -936.892010162286 -0.009491604632 -936.892799144947 -0.000788982661 -936.895505192792 -0.002706047845 -936.895751374161 -0.000246181369 -936.895758699564 -0.000007325403 -936.896014715356 -0.000256015792 -936.896015303129 -0.000000587773 -936.896015247275 0.000000055854 -936.896015608003 -0.000000360728 -936.896015637637 -0.000000029634 -936.896015643770 -0.000000006132 -936.896015644498 -0.000000000729 -936.896015644627 -0.000000000129 -936.896015644654 -0.000000000026 -936.896015645 20 9.334293781889e+02 -5.432408039890e+03 1.936342330441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23802108e+00 7.42037482e-02 3.62466203e-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 33 34 35 36 37 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051984142 -0.058397282 0.056164653 0.031487123 0.054919949 -0.072368080 -0.067305543 0.002944736 0.013112273 -0.001627723 0.000582973 0.013065180 -0.005052232 0.001951262 0.005486033 0.004454844 0.003157068 0.006888682 0.000799857 -0.005298036 0.006557192 -0.001662846 -0.001956591 0.002180437 -0.004949869 0.004086190 -0.004374111 -0.002172973 0.000997415 0.002639092 0.001519312 0.000995516 0.002545734 0.004153214 0.001325123 -0.004400437 -0.000532206 -0.004844736 -0.005225203 0.012518746 -0.007662586 0.005520304 0.011404839 0.005044328 -0.009623885 -0.011237948 0.000821953 0.001618500 -0.009049110 -0.002543868 0.006018703 0.001400826 0.009149910 0.006330850 0.002798463 -0.005088954 -0.009064643 -0.004768540 0.000329218 -0.009389794 -0.004959114 -0.008794900 -0.003477388 -0.004643737 0.009109305 -0.003479379 0.000946593 -0.000428911 -0.011878540 -0.001935465 -0.001142893 0.002308715 -0.000621997 0.000509493 0.000746484 -0.000545933 0.003196009 0.004417187 0.002795163 -0.001264485 0.004910645 0.003621192 0.001165449 -0.000920206 -0.000660650 -0.002904699 -0.000752141 0.000317001 0.001273647 -0.001286699 0.000676288 -0.001253243 0.001269501 -0.003574074 -0.001763891 0.002295457 0.000098758 0.003890433 0.002516659 0.001269802 -0.002261544 -0.003634283 -0.002292207 0.000191580 -0.003865945 -0.002296033 -0.004280867 -0.001402064 -0.002357966 0.004245928 -0.001449480 0.072368080 0.015157687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.913582650897 -936.913664566287 -0.000081915390 -936.913664759054 -0.000000192767 -936.913664680137 0.000000078917 -936.913664754233 -0.000000074096 -936.913665073402 -0.000000319169 -936.913665091128 -0.000000017726 -936.913665091183 -0.000000000055 -936.913665091200 -0.000000000017 -936.913665091235 -0.000000000035 -936.913665091 10 9.322152393925e+02 -5.383272224971e+03 1.912567536962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V -18.797447 -18.797426 -14.208317 -9.974831 -9.947083 -9.938571 -9.938450 -9.938112 -9.932592 -9.930095 -9.929292 -9.928182 -9.916705 -9.916592 -9.916245 -9.916008 -9.915612 -9.915607 -9.915474 -9.915076 -9.914185 -9.912861 -1.106317 -0.950790 -0.821138 -0.797963 -0.783082 -0.755670 -0.719090 -0.706662 -0.685733 -0.684109 -0.681247 -0.655558 -0.610628 -0.580368 -0.560091 -0.555641 -0.547273 -0.540960 -0.523441 -0.495627 -0.476594 -0.468712 -0.465749 -0.454882 -0.441843 -0.429956 -0.424687 -0.419167 -0.411278 -0.406481 -0.402471 -0.401818 -0.384568 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15.954586 15.954377 15.954263 2.495766 2.819148 1.529679 1.496623 1.492406 1.649513 1.691575 1.628731 1.601100 1.610169 1.641803 1.820059 1.809457 1.474887 1.418318 1.508230 1.518985 1.679642 1.353207 2.045231 0.994051 1.232156 1.701107 1.724210 1.556303 1.629995 1.637132 1.288766 1.483441 1.387964 1.218732 1.333814 1.198709 1.191395 1.245156 1.316761 1.383928 1.138799 1.173777 1.145690 1.193381 1.379683 1.399172 1.379593 1.431327 2.252967 1.353889 1.347011 2.361121 1.158300 2.452728 1.291456 1.174204 1.242409 2.441205 1.356095 1.393281 1.644557 1.437694 1.549293 1.464633 2.446905 1.607224 1.583924 1.555922 1.234778 1.242211 1.941134 1.390739 1.196801 1.185872 1.250559 1.201016 1.255485 1.291599 1.291619 1.462028 1.643105 1.455368 1.558255 1.458774 1.920257 1.879402 1.598275 1.338963 1.024143 2.004980 1.189451 1.257387 1.191871 1.163106 1.250748 1.356807 1.508731 1.373686 1.527024 1.532293 1.435818 1.504120 1.468506 1.614511 1.518582 1.564654 1.525721 1.598528 1.624081 1.752130 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57.395939 57.397087 57.399025 57.399741 57.389312 57.384458 57.383793 57.383895 80.066562 105.851825 105.838692 9.322152393924D+02 PT3998.800S Sun Dec 3 13:37:24 2017 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.188809 -0.188534 0.038550 -0.515333 0.463436 0.473731 0.450371 -0.385493 -0.344348 -0.436956 -0.428003 -0.389113 -0.380090 -0.380510 -0.395317 0.340590 -0.233227 -0.235952 -0.247175 -0.252371 -0.246205 -0.243811 0.224847 0.254777 0.272180 0.243728 0.243194 0.260107 0.264613 0.282188 0.282329 0.231099 0.231545 0.232541 0.232260 0.234743 0.234416 0.00000 -9.93857 -9.93845 -9.93811 -9.93259 -9.93009 -9.92929 -9.92818 -9.91671 -9.91659 -9.91625 -9.91601 -9.91561 -9.91561 -9.91547 -9.91508 -9.91419 -9.91286 -1.10632 -0.95079 -0.82114 -0.79796 -0.78308 -0.75567 -0.71909 -0.70666 -0.68573 -0.68411 -0.68125 -0.65556 -0.61063 -0.58037 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85883 0.99105 0.93039 1.21124 1.00479 1.07000 0.36902 0.31278 0.33010 1.13276 0.85883 0.99110 0.93020 1.30825 1.02322 0.95461 0.42126 0.32242 0.26791 1.15967 0.83046 0.89530 0.64571 1.00496 0.95151 0.95040 0.17846 0.20099 0.15674 1.17425 0.81385 0.71273 0.77395 0.85946 0.87241 0.92301 0.06211 0.06833 0.23192 1.17445 0.81381 0.75790 0.44443 0.89961 0.81649 0.84293 -0.12404 0.00035 -0.07418 1.17441 0.81388 0.75254 0.42505 0.86308 0.85054 0.86145 -0.05886 -0.04515 -0.09112 1.17441 0.81387 0.75192 0.42808 0.81222 0.88339 0.88093 0.08500 -0.12393 -0.14840 1.17437 0.81400 0.75029 0.57102 0.91538 0.83289 0.86949 0.05150 0.18485 0.21814 1.17437 0.81397 0.75049 0.58173 0.92217 0.83882 0.85798 0.04080 0.19309 0.17346 1.17438 0.81402 0.75118 0.55881 0.86484 0.87554 0.87428 0.12879 0.13845 0.23797 1.17438 0.81402 0.75100 0.55552 0.81309 0.90605 0.89516 0.21747 0.06108 0.23134 1.17438 0.81400 0.75050 0.56319 0.88732 0.86831 0.86120 0.20804 0.08772 0.17157 1.17438 0.81399 0.75090 0.56490 0.80350 0.93041 0.88243 0.16638 0.13249 0.16328 1.17438 0.81402 0.75376 0.57462 0.93882 0.82570 0.84999 0.12783 0.17890 0.13443 1.17438 0.81401 0.75427 0.57139 0.92350 0.82166 0.86813 0.10291 0.17785 0.17032 1.17440 0.81399 0.76718 0.37782 0.77308 0.89345 0.90717 -0.07278 0.04270 -0.05234 1.17442 0.81413 0.75519 0.53112 0.87821 0.86409 0.86159 0.18176 0.07800 0.09297 1.17442 0.81414 0.75514 0.53096 0.79846 0.92120 0.88406 0.16173 0.12231 0.06968 1.17442 0.81412 0.75514 0.53067 0.86308 0.86778 0.87247 0.06984 0.10930 0.17873 1.17442 0.81412 0.75498 0.53175 0.80443 0.90319 0.89559 0.21388 -0.01796 0.16333 1.17442 0.81416 0.75508 0.54108 0.86598 0.87989 0.85604 0.10609 0.17153 0.07793 1.17442 0.81416 0.75508 0.54115 0.80432 0.92193 0.87557 0.19841 0.11177 0.04443 0.51073 0.26362 0.51436 0.23495 0.51248 0.21830 0.51613 0.24689 0.51623 0.24803 0.51556 0.23408 0.51472 0.22755 0.50687 0.20780 0.50681 0.20814 0.51584 0.25592 0.51582 0.25557 0.51569 0.25525 0.51575 0.25563 0.51552 0.25319 0.51553 0.25331 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.210952 -0.210550 0.025795 -0.492027 0.448251 0.454185 0.442513 -0.381948 -0.346885 -0.418266 -0.419120 -0.386232 -0.382663 -0.372460 -0.378413 0.375331 -0.231483 -0.232087 -0.235551 -0.237731 -0.242197 -0.241232 0.225647 0.250698 0.269215 0.236979 0.235739 0.250356 0.257729 0.285328 0.285054 0.228235 0.228615 0.229060 0.228626 0.231282 0.231159 0.00000 -2.42063097e+00 7.65625697e-02 3.85038138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1526 0.1946 0.9787 6.2330 -161.9624 -117.0736 -119.4682 1.7952 4.6449 1.4984 -29.1277 15.7611 13.3666 1.7952 4.6449 1.4984 -244.3607 20.5426 7.0394 -38.5101 -4.7860 22.5159 -9.6107 -1.4133 -9.6503 9.0578 -7893.1885 -3013.9153 -735.8362 208.8584 147.9978 23.6757 113.7856 38.7129 25.5310 -1461.8671 -1186.1508 -620.7670 -20.1477 47.6338 -8.0392 0 -936.9136651 3.342E-9 2.782E-5 -21.6557106,11.7180069,9.9377037,1.334722,3.4533398,1.1140189 C01 [X(C19H15N1O2)] -2.420631 0.0765626 0.3850381 @ 0.000030981 -0.000026951 0.000011868 0.000026148 0.000008253 -0.000039021 0.000038321 -0.000011192 -0.000004320 -0.000002291 -0.000000843 -0.000011025 0.000018719 -0.000009408 0.000005860 0.000012921 0.000009320 -0.000007632 0.000004164 -0.000001671 -0.000001401 -0.000045898 0.000033043 -0.000010597 -0.000024346 -0.000019073 0.000008895 -0.000012134 0.000000153 0.000000264 0.000004353 0.000014847 -0.000011356 -0.000010103 -0.000009163 0.000004851 -0.000003059 0.000008733 -0.000007376 0.000102417 -0.000023008 -0.000004073 0.000083719 0.000008605 -0.000038448 -0.000220669 -0.000000779 0.000041944 0.000001622 0.000012173 0.000008864 0.000008243 -0.000003953 -0.000011928 -0.000013293 -0.000001261 0.000019437 0.000004535 0.000002833 0.000007143 0.000005738 0.000004622 0.000012961 0.000004912 -0.000008897 -0.000009409 0.000000396 0.000001951 0.000012886 -0.000003368 0.000007036 0.000003652 -0.000004975 -0.000002925 0.000000802 0.000003514 0.000008106 0.000003059 0.000003308 0.000004825 -0.000010082 -0.000008695 -0.000004387 0.000010069 0.000001299 -0.000001533 0.000005060 -0.000008366 0.000007431 -0.000007039 -0.000003539 -0.000018120 0.000002086 0.000001535 0.000008882 0.000011661 0.000005585 0.000001837 -0.000013312 -0.000008380 -0.000002632 0.000014609 0.000003767 -0.000002549 -0.000001937 -0.000006868 0.000006820 0.000014213 0.000009788 -0.000001123 -0.000011227 274.2087999999998 AuxInfo=1/0/N:21,22,17,19,18,20,10,12,11,13,8,9,14,15,6,7,5,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s7;s6;s7;s8;s9;s3s14s15;s10;s11;s12;s13;s17s19;s18s20;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000223403 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,10,12,11,13,8,9,14,15,6,7,5,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s7;s6;s7;s8;s9;s3s14s15;s10;s11;s12;s13;s17s19;s18s20;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13963.inp" -scrdir="/scratch/" chk=000223403-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 000223403 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000225 0.000048 0.070661 0.028471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.522372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.5757641087 250 588 250 76 76 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 37 37 37 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 0 274.2087999999998 AuxInfo=1/0/N:21,22,17,19,18,20,10,12,11,13,8,9,14,15,6,7,5,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s7;s6;s7;s8;s9;s3s14s15;s10;s11;s12;s13;s17s19;s18s20;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280992 0.000000 1.292455 1.292204 0.000000 6.536620 6.554098 5.837489 0.000000 5.038773 5.038662 4.300178 1.537974 0.000000 7.176334 7.314092 6.561303 1.540257 2.556490 0.000000 7.493778 7.110095 6.618802 1.539297 2.562426 2.565371 0.000000 4.182474 4.802866 3.777077 2.548701 1.421702 3.242085 3.842343 0.000000 4.806873 4.187379 3.781459 2.591834 1.418279 3.556678 2.952939 2.443333 0.000000 8.385254 8.679502 7.864712 2.546707 3.816785 1.418725 3.294829 4.329046 4.910088 0.000000 7.861147 7.448255 6.998506 2.549812 3.305857 3.823565 1.418937 4.434767 3.580996 4.365637 0.000000 6.924663 6.965366 6.292672 2.594216 2.973216 1.416831 3.516887 3.548620 3.637486 2.439036 4.882153 0.000000 8.302742 7.653594 7.323188 2.590247 3.505732 2.982253 1.416718 4.869853 3.548476 3.639346 2.438692 3.556877 0.000000 2.777659 3.654295 2.495853 3.855891 2.464433 4.521562 4.997887 1.405735 2.833443 5.672422 5.490816 4.544724 5.941389 0.000000 3.652317 2.778909 2.494618 3.885045 2.460604 4.753976 4.345832 2.826698 1.409208 6.132022 4.822796 4.613243 4.906643 2.467263 0.000000 2.380120 2.380640 1.481604 4.355951 2.818580 5.126777 5.177476 2.422714 2.427240 6.432297 5.630980 4.980666 5.933923 1.413424 1.410967 0.000000 9.239123 9.588950 8.774287 3.856868 4.978621 2.461669 4.560502 5.378983 5.999947 1.411221 5.701048 2.823053 4.613630 6.630843 7.148626 7.403144 0.000000 8.937515 8.259720 7.982430 3.859558 4.571088 4.985790 2.462705 5.771142 4.553050 5.434555 1.411850 5.953634 2.823327 6.736507 5.719300 6.693922 6.674391 0.000000 7.936231 8.069112 7.397037 3.888874 4.365473 2.459269 4.724367 4.773218 5.011564 2.817575 6.107404 1.414370 4.548980 5.695575 5.896817 6.182890 2.442845 7.105331 0.000000 9.328604 8.444649 8.268370 3.885786 4.717178 4.372969 2.459051 6.112241 4.525997 4.869847 2.816966 4.923764 1.414032 7.108953 5.789019 6.950424 5.772502 2.442635 5.818587 0.000000 9.042192 9.322038 8.572215 4.387692 5.204876 2.848411 5.157087 5.569108 6.046714 2.448413 6.458296 2.452271 5.006199 6.645380 7.053336 7.300371 1.415029 7.424147 1.413086 6.200986 0.000000 9.622098 8.729202 8.572420 4.387719 5.159189 5.212494 2.849140 6.498762 4.960365 5.650610 2.448479 5.975505 2.452630 7.460609 6.155125 7.292335 6.710207 1.414741 6.987357 1.413393 7.318142 0.000000 6.768024 7.055933 6.219880 1.109927 2.129038 2.134263 2.134654 2.660027 3.361273 2.638145 2.637162 3.387475 3.389466 4.027712 4.527133 4.769329 4.021832 4.022472 4.550014 4.551867 4.807746 4.809554 0.000000 4.841158 5.774095 4.659183 2.727259 2.178427 3.174035 4.175983 1.096104 3.435567 3.958549 4.750699 3.668646 5.275202 2.166335 3.922774 3.418251 4.955519 6.150694 4.727308 6.565203 5.287270 6.942038 2.482107 0.000000 5.775502 4.843625 4.660837 2.803125 2.176077 3.737017 2.590813 3.435765 1.094218 5.031401 3.219087 3.837827 2.849382 3.927588 2.169030 3.420166 6.105533 3.927432 5.165844 3.627674 6.166252 4.105093 3.696015 4.340202 0.000000 8.806477 9.147661 8.306805 2.725957 4.140539 2.178000 3.268452 4.637948 5.294981 1.097276 4.030908 3.433484 3.823254 6.035989 6.560345 6.852289 2.175346 5.064869 3.914833 4.901399 3.441009 5.441507 2.433991 4.173467 5.393135 0.000000 7.502965 7.322528 6.763462 2.733090 3.291659 4.146662 2.179214 4.135058 3.761667 4.645211 1.097615 5.292726 3.434026 5.150786 4.855533 5.436787 6.043710 2.175195 6.556624 3.914575 6.879635 3.440756 2.430901 4.347310 3.684932 4.188916 0.000000 6.138202 5.995884 5.418592 2.812038 2.640828 2.179362 3.671139 3.246780 2.955284 3.435065 4.987926 1.095802 3.700384 3.985124 3.745873 4.177967 3.918791 6.029853 2.175754 5.015065 3.441463 6.045414 3.740070 3.664683 3.215809 4.342680 5.395127 0.000000 8.323328 7.709315 7.367678 2.803970 3.652953 2.646055 2.177730 4.940764 3.723088 3.342464 3.433795 2.852256 1.095642 5.988591 5.020942 5.999637 4.059562 3.918829 3.665312 2.176505 4.200832 3.442327 3.739461 5.323218 3.113468 3.816031 4.342189 3.044447 0.000000 2.432996 3.976284 2.693292 4.739385 3.465073 5.287006 5.974193 2.191262 3.926204 6.314858 6.423634 5.289795 6.964078 1.093080 3.447317 2.170771 7.188928 7.701239 6.306995 8.158274 7.189791 8.488716 4.754800 2.524963 5.020318 6.655124 5.978143 4.799429 6.985513 0.000000 3.974523 2.433706 2.691509 4.781042 3.460369 5.633706 4.999210 3.919614 2.191980 7.028865 5.400378 5.393039 5.365356 3.447524 1.093229 2.168191 8.013136 6.087624 6.623904 6.054888 7.842691 6.390925 5.487334 5.015692 2.525304 7.475918 5.527175 4.448329 5.485446 4.332623 0.000000 10.204112 10.632914 9.785182 4.722072 5.935826 3.451217 5.322715 6.286995 7.007061 2.175753 6.333217 3.918811 5.377277 7.567323 8.181507 8.408484 1.095775 7.233514 3.437606 6.412749 2.180656 7.273580 4.716769 5.754280 7.092073 2.501859 6.637877 5.014547 4.900075 8.069739 9.061284 0.000000 9.401324 8.732947 8.480065 4.725553 5.338287 5.941799 3.452004 6.424352 5.308032 6.331843 2.176135 6.967986 3.919089 7.317169 6.352373 7.266704 7.603000 1.095788 8.142671 3.437761 8.427475 2.180800 4.716175 6.777854 4.749854 5.845030 2.500815 7.030517 5.014567 8.230345 6.676705 8.101043 0.000000 8.018945 8.081092 7.491189 4.768298 5.003720 3.448036 5.570997 5.346088 5.452653 3.913416 6.974495 2.176352 5.278263 6.062034 6.154495 6.418840 3.437895 7.930045 1.095860 6.486344 2.178816 7.723798 5.504568 5.401528 5.608028 5.010679 7.453580 2.498906 4.311833 6.628625 6.776713 4.346289 8.985618 0.000000 10.055777 9.043359 8.955454 4.764228 5.560684 5.010506 3.447778 6.963959 5.267712 5.453498 3.912806 5.350470 2.176030 7.920360 6.464869 7.684336 6.150857 3.437497 6.059697 1.095865 6.432137 2.178776 5.506724 7.438354 4.305820 5.591607 5.010419 5.430881 2.500307 8.980730 6.624671 6.759976 4.346314 6.611856 0.000000 9.883465 10.200227 9.459395 5.483258 6.269862 3.944044 6.215070 6.573020 7.076601 3.442394 7.514330 3.445774 5.968437 7.588088 8.031359 8.245281 2.182961 8.432267 2.181119 7.087925 1.095638 8.249727 5.879789 6.255640 7.183476 4.346956 7.952977 4.346159 5.106971 8.069190 8.790411 2.515650 9.439728 2.513362 7.210214 0.000000 10.533831 9.509773 9.448067 5.483302 6.217887 6.277111 3.944768 7.558697 5.920901 6.658545 3.442432 6.999984 3.446244 8.473863 7.038866 8.226489 7.657646 2.182447 7.957765 2.181831 8.259662 1.095633 5.881656 8.021683 5.009249 6.417815 4.346381 7.053072 4.347483 9.507473 7.162444 8.163419 2.515586 8.658948 2.513853 9.147094 0.000000 C19H15NO2 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 0 274.2087999999998 AuxInfo=1/0/N:21,22,17,19,18,20,10,12,11,13,8,9,14,15,6,7,5,16,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:37O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s7;s6;s7;s8;s9;s3s14s15;s10;s11;s12;s13;s17s19;s18s20;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3642965 0.1823166 0.1364523 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= 13203 NPrTT= 68403 LenC2= 11514 LenP2D= 37075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.10D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -936.482202149754 -936.560468004609 -0.078265854855 -925.218618669561 11.341849335047 -936.585782427458 -11.367163757897 -936.780617592900 -0.194835165442 -936.769470090979 0.011147501921 -936.852443969267 -0.082973878288 -936.886436850578 -0.033992881311 -936.903586787845 -0.017149937266 -936.910935706268 -0.007348918423 -936.913347558654 -0.002411852386 -936.913404573366 -0.000057014712 -936.913622128738 -0.000217555372 -936.913606739278 0.000015389460 -936.913626093911 -0.000019354633 -936.913626566172 -0.000000472261 -936.913627067028 -0.000000500856 -936.913627190777 -0.000000123749 -936.913627202452 -0.000000011674 -936.913627203659 -0.000000001208 -936.913627203746 -0.000000000086 -936.913627203742 0.000000000004 -936.913627204 22 9.322155066983e+02 -5.383272636177e+03 1.912567738166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128482. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.14D+02 1.34D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.68D+02 6.20D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 8.82D-01 1.05D-01. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.98D-04 4.66D-03. 89 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.92D-07 3.48D-05. 18 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.01D-11 9.00D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 7.61D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 554 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.067 0.288 221.226 -2.380 5.914 171.448 473.461 7.278 421.178 -9.061 47.700 407.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3776.800S Sun Dec 3 13:53:47 2017 -18.79745 -18.79742 -14.20831 -9.97483 -9.94708 -9.93857 -9.93844 -9.93811 -9.93259 -9.93009 -9.92929 -9.92818 -9.91670 -9.91659 -9.91624 -9.91601 -9.91561 -9.91560 -9.91547 -9.91507 -9.91418 -9.91286 -1.10632 -0.95079 -0.82114 -0.79796 -0.78307 -0.75567 -0.71909 -0.70666 -0.68573 -0.68411 -0.68125 -0.65556 -0.61063 -0.58037 -0.56009 -0.55564 -0.54727 -0.54096 -0.52344 -0.49562 -0.47658 -0.46870 -0.46575 -0.45488 -0.44184 -0.42995 -0.42469 -0.41917 -0.41128 -0.40648 -0.40247 -0.40182 -0.38457 -0.38286 -0.38069 -0.36839 -0.35151 -0.34675 -0.33356 -0.33135 -0.32500 -0.31841 -0.30767 -0.30675 -0.30349 -0.26721 -0.25572 -0.25480 -0.25434 -0.23989 -0.23567 -0.23485 -0.23447 -0.22381 -0.13601 -0.06844 -0.05485 -0.05224 -0.04704 -0.04306 -0.04179 0.05706 0.06829 0.07676 0.08122 0.08614 0.08708 0.09515 0.10304 0.12157 0.12246 0.12527 0.12805 0.13033 0.13527 0.13901 0.14146 0.14648 0.14996 0.15111 0.16387 0.17446 0.17791 0.19010 0.19328 0.19988 0.20628 0.21092 0.21961 0.22765 0.23623 0.24017 0.25051 0.25129 0.25901 0.26133 0.27232 0.27538 0.28440 0.29122 0.30236 0.30327 0.30870 0.31343 0.31393 0.31938 0.32224 0.33130 0.33545 0.34212 0.34718 0.34752 0.35194 0.35805 0.36133 0.36809 0.37181 0.37605 0.38474 0.39051 0.39332 0.40055 0.40610 0.41036 0.41372 0.41396 0.41949 0.43088 0.43643 0.44208 0.44789 0.45642 0.46133 0.46442 0.48826 0.49787 0.50414 0.50622 0.51290 0.52551 0.53473 0.54191 0.55400 0.56749 0.56763 0.57181 0.59417 0.60106 0.60942 0.61652 0.61927 0.62598 0.63175 0.64700 0.65320 0.67104 0.67619 0.67918 0.68909 0.70242 0.71564 0.72590 0.73018 0.74197 0.75679 0.76354 0.82528 0.85850 0.86056 0.87736 0.88790 0.89550 0.91122 0.91363 0.91565 0.93463 0.93871 0.96296 0.96648 0.98096 1.00990 1.03430 1.03898 1.05144 1.05637 1.07574 1.08313 1.11674 1.13319 1.14153 1.18354 1.18656 1.20065 1.24648 1.26606 1.27900 1.33668 1.34627 1.36811 1.39422 1.44376 1.46469 1.50548 1.50978 1.54740 1.74483 22.25407 22.35692 22.37335 22.53452 22.54294 22.54845 22.55224 22.55908 22.56632 22.62153 22.64399 22.65113 22.67268 22.68058 22.70103 22.72576 22.75874 22.77052 22.77493 31.34659 41.45136 41.55653 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.210955 -0.210553 0.025782 -0.491884 0.448347 0.454153 0.442521 -0.381944 -0.346968 -0.418332 -0.419165 -0.386226 -0.382619 -0.372559 -0.378361 0.375388 -0.231468 -0.232072 -0.235535 -0.237765 -0.242208 -0.241237 0.225599 0.250683 0.269208 0.236970 0.235752 0.250393 0.257704 0.285334 0.285045 0.228223 0.228609 0.229054 0.228642 0.231280 0.231162 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 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.210955 -0.210553 0.025782 -0.266285 0.448347 0.454153 0.442521 -0.131261 -0.077760 -0.181362 -0.183413 -0.135833 -0.124916 -0.087225 -0.093316 0.375388 -0.003244 -0.003463 -0.006480 -0.009123 -0.010927 -0.010074 0.00000 2.42611231e+00 -9.66123954e-03 -3.57583884e-01 2.67067043e+02 2.88316836e-01 2.21226367e+02 -2.37994739e+00 5.91358962e+00 1.71448013e+02 -16.1196 -5.8215 -0.0004 0.0003 0.0004 4.1076 17.7745 24.3329 35.4376 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9754 23.9934 35.0622 41.2930 55.2204 66.6040 69.1936 127.5463 169.7569 217.2647 227.2736 238.1376 277.4881 290.9804 319.3379 401.7686 403.7486 407.9179 409.5525 467.9580 490.9969 506.0883 514.6658 600.3063 612.7785 616.2522 622.4134 633.8381 663.6743 677.0354 706.0850 706.9693 726.1108 751.9108 760.4655 787.4641 813.8572 848.1672 854.9705 855.4851 858.6049 859.3127 886.3874 928.9478 932.8080 979.6449 981.3453 989.6003 990.8005 991.2059 997.9195 998.4212 1001.5291 1006.3879 1025.7825 1027.9275 1080.7609 1085.3564 1094.0171 1112.0366 1165.1763 1173.1693 1173.3216 1183.1163 1190.7858 1192.3779 1199.8894 1202.3317 1223.1204 1261.8934 1269.0286 1304.8129 1328.7459 1337.6422 1362.7936 1376.8655 1384.6882 1401.9704 1416.6856 1437.9770 1441.7448 1478.8376 1480.5585 1482.1151 1589.4584 1593.2336 1594.9258 1604.3824 1609.0505 1613.4129 2975.8160 3114.1783 3117.5043 3125.3621 3126.4013 3136.7147 3137.4161 3138.2976 3147.6178 3148.6169 3155.4022 3164.3519 3164.6963 3181.0974 3183.5530 5.0061 3.9515 6.4221 4.0657 5.6155 5.7789 6.0682 6.5119 6.9766 5.3783 5.1768 4.9626 5.3588 5.2007 5.3632 2.8201 2.8319 3.5886 4.4926 3.7861 3.7586 7.1535 3.7652 5.2408 6.2937 6.0768 6.4440 6.1116 5.6226 4.8005 1.7441 1.8523 3.5642 2.4736 2.1736 5.2061 2.8770 2.3672 1.3814 1.3573 2.7096 1.3284 2.1107 1.4902 1.4978 1.3935 1.4080 1.3634 5.6049 5.9355 1.3170 1.3249 1.3580 3.0864 2.3197 2.1934 1.6387 1.6054 3.2945 1.3210 3.1415 1.0551 1.0590 1.3459 1.1161 1.1194 2.3926 2.2439 5.2937 1.6397 1.5770 1.3253 1.3659 1.2692 6.1597 8.1180 6.8238 7.4455 3.3132 2.1877 2.1475 2.3861 2.2204 2.2451 6.3285 6.0583 7.2858 6.1778 5.9772 6.0638 1.0823 1.0879 1.0872 1.0862 1.0859 1.0905 1.0913 1.0911 1.0959 1.0957 1.0896 1.1015 1.1014 1.0946 1.0956 0.0008 0.0013 0.0047 0.0041 0.0101 0.0151 0.0171 0.0624 0.1185 0.1496 0.1575 0.1658 0.2431 0.2594 0.3222 0.2682 0.2720 0.3518 0.4440 0.4885 0.5339 1.0795 0.5876 1.1127 1.3924 1.3597 1.4708 1.4467 1.4591 1.2965 0.5123 0.5455 1.1072 0.8240 0.7406 1.9021 1.1228 1.0034 0.5949 0.5852 1.1769 0.5779 0.9771 0.7576 0.7679 0.7880 0.7989 0.7867 3.2418 3.4358 0.7727 0.7782 0.8026 1.8418 1.4381 1.3655 1.1277 1.1143 2.3232 0.9624 2.5128 0.8556 0.8590 1.1100 0.9324 0.9377 2.0296 1.9112 4.6660 1.5384 1.4964 1.3295 1.4209 1.3380 6.7401 9.0674 7.7086 8.6222 3.9178 2.6652 2.6300 3.0745 2.8677 2.9057 9.4200 9.0607 10.9197 9.3691 9.1178 9.3000 5.6470 6.2160 6.2256 6.2512 6.2539 6.3215 6.3293 6.3316 6.3972 6.4000 6.3920 6.4982 6.4993 6.5259 6.5420 0.0712 0.0020 0.7528 0.0270 0.3640 0.1522 0.0394 1.8833 3.3858 0.7180 0.2136 0.4519 1.2661 0.1955 0.9021 0.3597 0.2077 1.2883 0.7348 4.4934 5.8119 0.6541 19.1938 10.6893 0.0151 1.8766 3.0917 5.2137 9.8726 24.3588 55.8545 36.9974 26.9712 29.9248 64.7003 4.5067 16.0913 11.4245 0.6653 0.2148 1.2616 0.2086 28.0090 2.4901 2.4453 0.0476 0.0306 2.1021 1.6577 2.2760 0.0772 0.1870 0.4660 7.3150 6.5059 11.2622 1.1626 12.8143 17.3846 15.9819 0.2005 0.0438 0.0681 72.3715 1.8589 4.2918 0.0656 1.0700 361.5071 0.9153 0.5601 1.4565 0.1492 1.1126 81.6017 10.9005 0.3383 4.8244 48.1779 9.9914 4.3420 8.3717 22.3327 22.9164 3.5331 1.7192 0.5224 87.6818 12.8560 1.1295 11.1336 8.2254 6.3212 0.7899 0.1307 7.6416 10.5878 12.8750 29.8987 33.8817 1.8071 36.2717 17.3276 0.0087 2.6783 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.16 -0.11 0.05 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