Gaussian 09 GINC-KIMIK2077 CBGUSER 000263265 EM64L-G09RevD.01 6-Mar-2018 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 252.22469999999987 0 1 AuxInfo=1/0/N:9,21,20,15,19,13,18,11,17,14,2,10,1,16,7,5,12,6,8,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s6;s1;s7s8;s5;s8;s7;s6;s11s13;s12;s14s16;s12;s16;s18;s19s20;s1;s2;s2;s9;s9;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25736.inp" -scrdir="/scratch/" chk=000263265.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263265 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 12 12 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 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 2 5 9 22 3 23 24 4 6 5 7 11 8 14 10 13 10 12 25 26 27 28 15 29 16 18 15 30 17 31 32 17 19 33 20 34 21 35 21 36 37 1.5741 1.5195 1.5246 1.1158 1.5071 1.1032 1.1045 1.4165 1.3875 1.4376 1.4047 1.3639 1.447 1.4519 1.4161 1.4392 1.3958 1.4692 1.0955 1.0978 1.0967 1.0899 1.4395 1.085 1.4148 1.4158 1.3724 1.087 1.3511 1.0898 1.0904 1.454 1.4154 1.0891 1.3859 1.0918 1.3855 1.0888 1.4086 1.0885 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 5 5 9 1 1 1 3 3 23 2 2 4 3 3 5 1 1 4 3 3 8 4 4 10 6 6 10 1 1 1 25 25 26 7 7 8 5 5 15 8 8 16 7 7 15 6 6 17 11 11 13 12 12 17 14 14 16 12 12 20 16 16 21 18 18 21 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 5 9 22 9 22 22 3 23 24 23 24 24 4 6 6 5 7 7 4 11 11 8 14 14 10 13 13 10 12 12 25 26 27 26 27 27 8 28 28 15 29 29 16 18 18 15 30 30 17 31 31 13 32 32 17 19 19 16 33 33 20 34 34 21 35 35 21 36 36 20 37 37 104.8662 112.2864 108.8735 112.0971 109.0635 109.502 105.8686 110.6964 111.2643 111.5044 110.9654 106.6207 108.4948 132.2165 119.2884 112.7346 123.6924 123.5729 108.0141 132.9856 118.9959 118.2845 121.9847 119.7307 116.5307 116.0027 127.4666 121.0456 117.9707 120.9837 111.5782 111.5504 111.2388 107.6461 107.5852 107.0138 121.1581 118.6527 120.1892 118.4597 122.535 119.0053 119.9835 121.4937 118.5228 120.2158 118.5834 121.2007 121.3976 117.2093 121.393 122.7529 117.1925 120.0546 119.9614 119.8919 120.1467 120.9561 121.5093 117.5347 121.0247 119.2349 119.7404 120.4703 119.2977 120.232 120.1516 120.3007 119.5476 119.9386 120.4614 119.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5 5 5 9 9 9 22 22 22 2 2 9 9 22 22 2 2 2 5 5 5 22 22 22 1 1 23 23 24 24 2 2 6 6 2 2 4 4 3 3 7 7 3 3 5 5 1 1 4 4 3 3 14 14 3 3 8 8 4 4 13 13 4 4 10 10 6 6 12 12 6 6 10 10 5 5 29 29 8 8 18 18 8 8 16 16 7 7 30 30 6 6 31 31 12 12 19 19 12 12 17 17 12 12 34 34 16 16 35 35 18 18 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 23 24 3 23 24 3 23 24 4 11 4 11 4 11 25 26 27 25 26 27 25 26 27 4 6 4 6 4 6 5 7 5 7 8 14 8 14 1 11 1 11 10 13 10 13 15 29 15 29 10 12 10 12 17 31 17 31 8 28 8 28 15 30 15 30 7 28 7 28 16 18 16 18 13 32 13 32 17 19 17 19 20 34 20 34 11 32 11 32 16 33 16 33 14 33 14 33 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 1.4515 122.4343 -119.1978 123.4178 -115.5994 2.7686 -115.1558 5.827 124.1949 -1.3329 179.4591 -123.4226 57.3694 115.1437 -64.0644 60.1845 -60.258 -179.6648 177.9372 57.4947 -61.9122 -60.8814 178.6762 59.2693 -1.074 179.0968 -121.5322 58.6387 119.7693 -60.0599 0.248 -179.7436 -179.8971 0.1113 179.7871 -0.1958 -0.0271 179.99 0.7276 -179.9347 -179.2808 0.0569 -0.1075 179.9112 179.9018 -0.0795 179.16 -0.8995 0.021 179.9616 -0.0532 179.9704 179.9301 -0.0463 -179.9852 0.0193 0.0321 -179.9633 0.0225 -179.9704 -179.9986 0.0085 0.0254 -179.9684 -179.9536 0.0526 0.0558 -179.9514 -179.9686 0.0243 0.0298 -179.9661 -179.9466 0.0575 -0.0747 179.9533 179.9827 0.0106 0.0017 -179.9983 179.9976 -0.0023 179.9979 -0.0007 0.0019 -179.9967 0.0504 -179.9783 -179.9559 0.0153 0.0005 179.9985 179.9958 -0.0063 -0.0175 179.9845 179.9824 -0.0156 0.0013 179.9993 -179.9986 -0.0006 -0.0006 -179.9996 179.998 -0.001 0.0001 179.9988 -179.998 0.0008 -0.0004 -179.9992 179.9986 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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= 12561 NPrTT= 64750 LenC2= 11152 LenP2D= 36508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.08D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00460 0.01288 0.01387 0.01470 0.01533 0.01560 0.01638 0.01719 0.01732 0.01760 0.01799 0.01857 0.01935 0.01985 0.01990 0.02016 0.02022 0.02029 0.02034 0.02044 0.02080 0.02118 0.02121 0.02139 0.02191 0.02270 0.02274 0.03787 0.04079 0.04429 0.05580 0.05612 0.05703 0.06202 0.08332 0.09002 0.12635 0.13802 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16129 0.16218 0.20203 0.21989 0.22104 0.22377 0.22422 0.23384 0.23471 0.24384 0.24561 0.24769 0.24888 0.25005 0.25463 0.26801 0.29233 0.29703 0.31032 0.32000 0.33192 0.33310 0.33799 0.33994 0.34057 0.34180 0.34627 0.34750 0.34794 0.34852 0.34916 0.34931 0.34981 0.34997 0.35092 0.35200 0.35415 0.35680 0.37446 0.38031 0.38307 0.38771 0.39524 0.40202 0.41694 0.42138 0.42826 0.43626 0.44552 0.46509 0.46682 0.48037 0.48269 0.48657 0.50611 0.52946 RFO step: Lambda=-9.73418712D-07. 1 2 0.00073217 0.00000036 0.00000026 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.99309 2.89816 2.92569 2.09500 2.88473 2.09186 2.09410 2.66557 2.67044 2.69805 2.70658 2.63267 2.77156 2.73658 2.68914 2.72062 2.68047 2.78843 2.08991 2.08920 2.08920 2.06851 2.72857 2.07138 2.72537 2.69792 2.64679 2.07191 2.60434 2.07074 2.07200 2.73997 2.69811 2.07229 2.65257 2.06726 2.64767 2.07252 2.68750 2.07055 2.07002 1.81771 1.97087 1.90650 1.97543 1.90653 1.88519 1.83851 1.94292 1.92645 1.95292 1.94481 1.85985 1.90058 2.29354 2.08903 1.96705 2.15273 2.16340 1.90066 2.31094 2.07158 2.06914 2.12223 2.09182 2.03878 2.02684 2.21757 2.09408 2.06195 2.12715 1.93495 1.93110 1.94046 1.88981 1.88296 1.88259 2.12260 2.06267 2.09792 2.07185 2.12818 2.08315 2.08690 2.14276 2.05353 2.09482 2.09133 2.09704 2.11768 2.06342 2.10208 2.13788 2.06560 2.07970 2.09514 2.09282 2.09522 2.11288 2.10716 2.06314 2.12359 2.09420 2.06540 2.11382 2.07066 2.09870 2.10003 2.09062 2.09254 2.08258 2.10315 2.09746 0.02097 2.14111 -2.08041 2.17101 -1.99202 0.06964 -2.01413 0.10602 2.16768 -0.01641 3.12578 -2.16348 0.97871 2.01867 -1.12232 1.07142 -1.02560 -3.11717 3.13127 1.03425 -1.05732 -1.03878 -3.13580 1.05581 -0.01899 3.13286 -2.13261 1.01924 2.07027 -1.06106 0.00923 -3.13039 -3.14122 0.00235 3.13295 -0.00806 0.00253 -3.13848 0.00513 -3.13697 -3.13845 0.00263 -0.00480 3.13782 3.13900 -0.00157 3.13968 -0.00023 -0.00127 -3.14118 -0.00483 3.13859 3.13618 -0.00358 -3.14025 0.00092 0.00194 -3.14008 0.00233 -3.13953 -3.14042 0.00091 -0.00079 3.14101 -3.14124 0.00056 0.00235 -3.13897 -3.14114 0.00073 0.00283 -3.13841 -3.13690 0.00505 -0.00104 -3.14044 3.13892 -0.00048 -0.00042 3.14135 3.14083 -0.00058 -3.14150 0.00021 0.00044 -3.14103 0.00210 3.14148 -3.13970 -0.00032 0.00058 3.14137 -3.14058 0.00021 -0.00134 3.14103 3.14007 -0.00074 0.00040 3.14147 -3.14101 0.00006 -0.00011 3.14146 3.14137 -0.00025 -0.00005 3.14127 -3.14111 0.00021 -0.00010 -3.14142 3.14152 0.00020 -0.00002 -0.00004 0.00007 0.00006 0.00005 -0.00004 -0.00002 0.00008 -0.00022 0.00017 0.00011 -0.00010 0.00008 0.00006 0.00003 0.00005 -0.00013 0.00007 -0.00010 -0.00012 -0.00007 0.00000 -0.00001 -0.00010 0.00011 0.00000 -0.00003 -0.00004 0.00000 -0.00004 -0.00001 0.00007 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00009 -0.00006 -0.00012 -0.00009 0.00021 0.00005 0.00005 -0.00009 0.00007 -0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00005 0.00006 -0.00010 0.00000 -0.00011 0.00011 0.00000 0.00004 -0.00004 0.00002 0.00008 -0.00010 0.00002 0.00005 -0.00008 0.00006 0.00009 -0.00015 -0.00007 -0.00001 0.00008 0.00006 -0.00009 0.00003 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 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-0.00081 0.00032 0.00043 0.00015 0.00026 -0.00031 -0.00019 -0.00009 0.00002 0.00010 -0.00012 -0.00001 -0.00022 -0.00015 -0.00008 -0.00003 0.00004 -0.00001 -0.00016 0.00027 0.00012 -0.00017 -0.00005 -0.00028 -0.00016 -0.00016 -0.00010 -0.00004 0.00002 -0.00012 -0.00023 -0.00020 -0.00031 0.00009 0.00000 0.00017 0.00008 0.00028 0.00039 0.00016 0.00027 0.00028 0.00026 0.00039 0.00037 -0.00015 -0.00024 -0.00001 -0.00010 -0.00019 -0.00007 -0.00017 -0.00005 0.00008 0.00023 0.00006 0.00020 -0.00003 0.00006 0.00005 0.00015 0.00013 0.00011 0.00007 0.00005 -0.00001 0.00000 -0.00014 -0.00012 -0.00001 0.00000 0.00012 0.00012 0.00000 0.00006 -0.00015 -0.00009 0.00006 0.00003 0.00005 0.00002 -0.00006 -0.00002 -0.00012 -0.00009 -0.00012 -0.00020 0.00031 0.00020 0.00019 -0.00015 -0.00008 0.00017 -0.00044 0.00037 0.00042 -0.00014 0.00018 -0.00001 0.00000 0.00000 -0.00025 0.00004 -0.00031 -0.00039 -0.00022 0.00000 -0.00023 -0.00028 0.00038 -0.00006 0.00004 -0.00013 0.00008 -0.00014 -0.00003 0.00003 -0.00004 -0.00011 -0.00003 0.00005 -0.00007 -0.00012 -0.00009 -0.00014 -0.00010 0.00009 0.00000 -0.00069 0.00035 0.00035 -0.00012 0.00000 0.00009 -0.00025 0.00048 -0.00040 0.00007 0.00003 -0.00022 0.00019 -0.00021 0.00007 0.00014 0.00008 -0.00004 -0.00004 -0.00021 0.00045 -0.00024 -0.00045 -0.00037 0.00082 0.00011 0.00024 -0.00035 0.00040 -0.00016 0.00010 -0.00008 0.00001 -0.00029 0.00029 0.00041 -0.00070 -0.00008 -0.00078 0.00086 -0.00002 0.00020 -0.00018 0.00014 0.00066 -0.00080 0.00004 0.00055 -0.00059 0.00022 0.00079 -0.00100 -0.00030 -0.00007 0.00037 0.00027 -0.00067 0.00040 0.00022 -0.00016 -0.00006 0.00009 -0.00002 -0.00007 -0.00011 -0.00017 0.00028 0.00006 -0.00022 0.00016 0.00073 0.00135 0.00134 0.00122 0.00185 0.00183 0.00060 0.00122 0.00121 -0.00054 -0.00032 -0.00081 -0.00059 -0.00113 -0.00092 0.00026 0.00020 0.00060 0.00062 0.00057 0.00097 0.00121 0.00115 0.00155 -0.00069 -0.00044 -0.00106 -0.00081 -0.00120 -0.00095 0.00037 0.00051 0.00015 0.00030 -0.00037 -0.00024 -0.00010 0.00003 0.00013 -0.00006 -0.00002 -0.00020 -0.00019 -0.00015 -0.00003 0.00001 0.00003 -0.00010 0.00027 0.00014 -0.00020 -0.00009 -0.00032 -0.00021 -0.00015 -0.00009 -0.00002 0.00004 -0.00012 -0.00022 -0.00016 -0.00027 0.00010 0.00002 0.00015 0.00007 0.00031 0.00042 0.00019 0.00030 0.00032 0.00032 0.00043 0.00043 -0.00016 -0.00025 -0.00004 -0.00013 -0.00020 -0.00007 -0.00020 -0.00007 0.00008 0.00023 0.00007 0.00023 -0.00003 0.00006 0.00005 0.00015 0.00015 0.00012 0.00008 0.00005 -0.00003 0.00000 -0.00016 -0.00014 0.00000 0.00000 0.00013 0.00014 -0.00001 0.00006 -0.00016 -0.00009 0.00006 0.00003 0.00006 0.00002 -0.00006 -0.00002 -0.00013 -0.00009 2.99297 2.89796 2.92601 2.09520 2.88492 2.09171 2.09402 2.66574 2.67000 2.69842 2.70700 2.63254 2.77175 2.73657 2.68915 2.72062 2.68021 2.78846 2.08960 2.08881 2.08898 2.06851 2.72835 2.07110 2.72574 2.69787 2.64683 2.07178 2.60443 2.07060 2.07196 2.74000 2.69806 2.07218 2.65255 2.06731 2.64760 2.07241 2.68741 2.07040 2.06992 1.81780 1.97087 1.90581 1.97579 1.90688 1.88507 1.83851 1.94300 1.92621 1.95340 1.94441 1.85992 1.90060 2.29332 2.08922 1.96684 2.15281 2.16353 1.90074 2.31090 2.07154 2.06892 2.12268 2.09158 2.03833 2.02646 2.21839 2.09419 2.06218 2.12680 1.93535 1.93094 1.94056 1.88973 1.88297 1.88230 2.12288 2.06308 2.09722 2.07177 2.12740 2.08401 2.08688 2.14295 2.05335 2.09496 2.09199 2.09624 2.11772 2.06397 2.10149 2.13810 2.06639 2.07869 2.09485 2.09275 2.09559 2.11315 2.10649 2.06354 2.12381 2.09405 2.06533 2.11391 2.07064 2.09863 2.09991 2.09045 2.09282 2.08263 2.10293 2.09762 0.02170 2.14247 -2.07907 2.17224 -1.99018 0.07147 -2.01354 0.10724 2.16888 -0.01695 3.12546 -2.16429 0.97812 2.01753 -1.12324 1.07168 -1.02540 -3.11657 3.13189 1.03481 -1.05635 -1.03758 -3.13465 1.05736 -0.01967 3.13242 -2.13367 1.01842 2.06907 -1.06202 0.00960 -3.12987 -3.14106 0.00265 3.13258 -0.00830 0.00243 -3.13845 0.00526 -3.13702 -3.13847 0.00243 -0.00499 3.13767 3.13896 -0.00156 3.13971 -0.00033 -0.00100 -3.14104 -0.00503 3.13850 3.13586 -0.00380 -3.14040 0.00083 0.00192 -3.14004 0.00221 -3.13975 -3.14058 0.00064 -0.00069 3.14102 -3.14108 0.00063 0.00266 -3.13855 -3.14094 0.00103 0.00315 -3.13809 -3.13647 0.00548 -0.00120 -3.14069 3.13888 -0.00061 -0.00063 3.14128 3.14063 -0.00065 -3.14143 0.00044 0.00051 -3.14080 0.00207 3.14154 -3.13964 -0.00017 0.00073 3.14149 -3.14050 0.00026 -0.00137 3.14103 3.13991 -0.00088 0.00040 3.14148 -3.14088 0.00020 -0.00011 3.14152 3.14121 -0.00034 0.00001 3.14129 -3.14105 0.00023 -0.00016 -3.14144 3.14139 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000046 0.002887 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140566e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 2 5 9 22 3 23 24 4 6 5 7 11 8 14 10 13 10 12 25 26 27 28 15 29 16 18 15 30 17 31 32 17 19 33 20 34 21 35 21 36 37 1.5839 1.5336 1.5482 1.1086 1.5265 1.107 1.1081 1.4106 1.4131 1.4277 1.4323 1.3932 1.4666 1.4481 1.423 1.4397 1.4184 1.4756 1.1059 1.1056 1.1056 1.0946 1.4439 1.0961 1.4422 1.4277 1.4006 1.0964 1.3782 1.0958 1.0965 1.4499 1.4278 1.0966 1.4037 1.0939 1.4011 1.0967 1.4222 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 5 5 9 1 1 1 3 3 23 2 2 4 3 3 5 1 1 4 3 3 8 4 4 10 6 6 10 1 1 1 25 25 26 7 7 8 5 5 15 8 8 16 7 7 15 6 6 17 11 11 13 12 12 17 14 14 16 12 12 20 16 16 21 18 18 21 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 5 9 22 9 22 22 3 23 24 23 24 24 4 6 6 5 7 7 4 11 11 8 14 14 10 13 13 10 12 12 25 26 27 26 27 27 8 28 28 15 29 29 16 18 18 15 30 30 17 31 31 13 32 32 17 19 19 16 33 33 20 34 34 21 35 35 21 36 36 20 37 37 104.1473 112.9225 109.2344 113.1839 109.2361 108.0135 105.3391 111.3209 110.3776 111.894 111.4295 106.5613 108.895 131.4099 119.6926 112.7039 123.3425 123.9535 108.8999 132.4072 118.6929 118.5528 121.5948 119.8524 116.8133 116.1292 127.0575 119.9821 118.141 121.8768 110.8647 110.644 111.1802 108.278 107.8858 107.8647 121.6159 118.1821 120.202 118.7083 121.9358 119.3559 119.5703 122.7709 117.6588 120.0244 119.8242 120.1514 121.3342 118.2254 120.4404 122.4916 118.3504 119.1579 120.0428 119.91 120.0473 121.0591 120.7315 118.2094 121.6726 119.989 118.3385 121.1131 118.6402 120.2467 120.3227 119.7838 119.8935 119.3228 120.5015 120.1757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 5 5 5 9 9 9 22 22 22 2 2 9 9 22 22 2 2 2 5 5 5 22 22 22 1 1 23 23 24 24 2 2 6 6 2 2 4 4 3 3 7 7 3 3 5 5 1 1 4 4 3 3 14 14 3 3 8 8 4 4 13 13 4 4 10 10 6 6 12 12 6 6 10 10 5 5 29 29 8 8 18 18 8 8 16 16 7 7 30 30 6 6 31 31 12 12 19 19 12 12 17 17 12 12 34 34 16 16 35 35 18 18 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 23 24 3 23 24 3 23 24 4 11 4 11 4 11 25 26 27 25 26 27 25 26 27 4 6 4 6 4 6 5 7 5 7 8 14 8 14 1 11 1 11 10 13 10 13 15 29 15 29 10 12 10 12 17 31 17 31 8 28 8 28 15 30 15 30 7 28 7 28 16 18 16 18 13 32 13 32 17 19 17 19 20 34 20 34 11 32 11 32 16 33 16 33 14 33 14 33 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 1.2013 122.6768 -119.1986 124.39 -114.1345 3.99 -115.4013 6.0742 124.1988 -0.9404 179.0941 -123.9584 56.0761 115.6611 -64.3044 61.3878 -58.7625 -178.6006 179.4084 59.258 -60.5801 -59.5179 -179.6682 60.4937 -1.0879 179.4999 -122.1898 58.3979 118.6177 -60.7945 0.5289 -179.3579 -179.9786 0.1347 179.5046 -0.4616 0.1448 -179.8215 0.294 -179.735 -179.8201 0.1509 -0.2748 179.784 179.8512 -0.0901 179.8903 -0.0134 -0.0725 -179.9763 -0.2768 179.8278 179.6901 -0.2053 -179.9232 0.0525 0.1109 -179.9133 0.1334 -179.8818 -179.9326 0.0522 -0.0453 179.9664 -179.9796 0.0321 0.1347 -179.8498 -179.9739 0.0416 0.1619 -179.8175 -179.7313 0.2892 -0.0595 -179.9337 179.8468 -0.0274 -0.0243 179.9862 179.9562 -0.0334 -179.9949 0.012 0.0253 -179.9678 0.1204 179.9937 -179.8914 -0.0181 0.0331 179.9872 -179.9421 0.012 -0.0768 179.968 179.9128 -0.0424 0.023 179.993 -179.9666 0.0035 -0.0061 179.9925 179.9872 -0.0142 -0.0031 179.9814 -179.9726 0.0119 -0.0056 -179.9901 179.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.22469999999987 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252.22469999999987 AuxInfo=1/0/N:9,21,20,15,19,13,18,11,17,14,2,10,1,16,7,5,12,6,8,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s6;s1;s7s8;s5;s8;s7;s6;s11s13;s12;s14s16;s12;s16;s18;s19s20;s1;s2;s2;s9;s9;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.583874 0.000000 2.473491 1.526536 0.000000 2.410193 2.390522 1.410558 0.000000 1.533639 2.459292 2.362785 1.427747 0.000000 3.871653 2.679738 1.413136 2.441594 3.682347 0.000000 3.793021 3.771092 2.502382 1.432261 2.524693 2.897948 0.000000 4.867134 3.959633 2.475733 2.813566 4.236614 1.466647 2.480581 0.000000 1.548211 2.610705 3.644676 3.575882 2.572650 4.970734 4.863249 5.984271 0.000000 4.813761 4.353427 2.850952 2.432110 3.777539 2.498452 1.423033 1.418442 5.917056 0.000000 2.678569 3.841555 3.652716 2.426786 1.393151 4.859618 2.896767 5.121407 3.309449 4.313724 0.000000 6.264700 5.198383 3.810277 4.288713 5.710006 2.523840 3.839368 1.475571 7.350818 2.529804 6.580742 0.000000 4.374161 4.798882 3.765660 2.437269 2.865766 4.331259 1.439690 3.842006 5.275866 2.562601 2.493855 5.091585 0.000000 4.670589 3.182789 2.497663 3.779661 4.858593 1.448136 4.345834 2.522415 5.640272 3.816008 6.138951 2.883783 5.779251 0.000000 3.936362 4.807681 4.178173 2.772246 2.440949 5.095758 2.460162 4.934566 4.640220 3.808265 1.443899 6.293898 1.400622 6.504046 0.000000 6.740958 5.428163 4.292400 5.134976 6.491004 2.879284 5.001839 2.521434 7.770858 3.829914 7.538398 1.442203 6.349533 2.462412 7.452312 0.000000 6.032776 4.560442 3.756108 4.905749 6.106937 2.464168 5.182737 2.896423 6.992259 4.314415 7.321275 2.505202 6.613829 1.378158 7.515345 1.449929 0.000000 7.404174 6.483705 5.021907 5.220928 6.640705 3.855222 4.420442 2.548755 8.490370 2.997429 7.305252 1.427680 5.415154 4.309436 6.751810 2.455569 3.789775 0.000000 8.164723 6.826350 5.720014 6.534737 7.906186 4.306880 6.288614 3.829257 9.174927 5.013301 8.919906 2.484357 7.573409 3.756320 8.748771 1.427777 2.492784 2.817013 0.000000 8.698794 7.670837 6.266884 6.585127 8.010552 4.995120 5.823916 3.835706 9.769563 4.400957 8.706373 2.472460 6.798016 5.141917 8.146534 2.835390 4.285245 1.403682 2.436646 0.000000 9.041720 7.825653 6.568257 7.158469 8.576622 5.184808 6.639946 4.346643 10.082917 5.251594 9.440576 2.871342 7.774189 4.925057 9.059741 2.463525 3.782410 2.451243 1.401085 1.422166 0.000000 1.108627 2.212382 3.181369 3.117821 2.168277 4.523277 4.431630 5.527026 2.165079 5.467569 3.045771 6.901075 4.908387 5.238439 4.350575 7.341820 6.591851 8.038440 8.751616 9.321752 9.646345 0.000000 2.238078 1.106966 2.194521 3.168245 3.241311 3.049159 4.483711 4.398437 3.317226 4.944941 4.578858 5.503102 5.540782 3.223192 5.561066 5.553969 4.549950 6.833489 6.897566 7.942119 7.976233 2.354203 0.000000 2.226876 1.108150 2.189612 3.141224 3.208577 3.055329 4.452604 4.393061 2.603089 4.923997 4.537661 5.505768 5.500711 3.250426 5.516609 5.569337 4.576147 6.831357 6.915283 7.944988 7.987736 2.974749 1.775579 0.000000 2.199932 2.881085 4.201479 4.421490 3.528534 5.443158 5.783167 6.618732 1.105934 6.734379 4.350906 7.910917 6.308471 5.860421 5.708455 8.152794 7.209330 9.139945 9.527683 10.361609 10.542289 2.508992 3.317594 2.647141 0.000000 2.196844 2.856662 3.625906 3.570762 2.833240 4.817919 4.731621 5.748561 1.105557 5.691013 3.550147 7.061308 5.182394 5.491413 4.686751 7.491333 6.775624 8.161995 8.863134 9.415430 9.735864 3.092800 3.770544 2.559612 1.792282 0.000000 2.203643 3.574139 4.474118 4.108833 2.851700 5.847844 5.261508 6.732403 1.105556 6.466982 3.115055 8.150814 5.383563 6.638212 4.488164 8.687312 7.989059 9.206848 10.102726 10.530811 10.943181 2.519912 4.227423 3.695013 1.787837 1.787292 0.000000 5.831297 5.444885 3.945535 3.423340 4.677720 3.494757 2.166677 2.184551 6.901209 1.094610 4.988308 2.765422 2.813599 4.703356 4.197673 4.196745 4.972912 2.667949 5.160463 4.014370 5.100490 6.462538 6.025992 6.002773 7.763123 6.637239 7.378772 0.000000 3.014036 4.436190 4.542834 3.439666 2.181263 5.831143 3.992094 6.191378 3.290042 5.409824 1.096128 7.657468 3.469655 7.039610 2.199573 8.574083 8.275635 8.401059 9.968580 9.801851 10.522394 3.164281 5.106510 5.065936 4.268484 3.682661 2.741830 6.067589 0.000000 5.469400 5.829198 4.685043 3.441893 3.961889 5.030413 2.201115 4.254864 6.346460 2.848498 3.482477 5.292471 1.096406 6.463164 2.169452 6.658145 7.135054 5.322225 7.757050 6.638838 7.759868 5.987308 6.549873 6.509367 7.389203 6.197543 6.420359 2.659408 4.363328 0.000000 4.407818 2.827289 2.717193 4.120956 4.940844 2.190621 4.971582 3.503893 5.252817 4.685401 6.304066 3.979506 6.360700 1.095787 6.892852 3.460043 2.151813 5.405189 4.642822 6.209672 5.896719 4.899035 2.669002 2.712144 5.277143 5.186512 6.305408 5.648919 7.090127 7.156580 0.000000 4.848531 5.847766 5.273755 3.868651 3.423304 6.176189 3.450771 5.928626 5.399017 4.711788 2.188752 7.234249 2.158799 7.592575 1.096455 8.449731 8.578576 7.562909 9.709643 8.936032 9.932745 5.170700 6.586330 6.539265 6.471641 5.457428 5.057710 4.927508 2.501941 2.485563 7.989050 0.000000 6.768769 5.225363 4.650516 5.888818 7.012866 3.463404 6.256128 3.992834 7.648709 5.410956 8.278398 3.484710 7.691671 2.155566 8.553029 2.192719 1.096608 4.646893 2.696703 4.892886 4.094726 7.278681 5.079012 5.112849 7.730482 7.443836 8.690010 6.051352 9.193343 8.229980 2.493716 9.626072 0.000000 7.416491 6.707048 5.189166 5.087602 6.454794 4.238636 4.039173 2.788630 8.499432 2.677997 6.922459 2.190041 4.795546 4.983167 6.181821 3.455519 4.687400 1.093948 3.910580 2.150544 3.431150 8.048973 7.147364 7.137962 9.253323 8.172948 9.107167 1.984174 8.011945 4.523349 6.064836 6.888948 5.621020 0.000000 8.681047 7.244867 6.308023 7.271028 8.590114 4.916494 7.177759 4.697258 9.640972 5.969878 9.688889 3.469667 8.511693 4.069747 9.629887 2.177718 2.695371 3.913683 1.096733 3.436160 2.171157 9.237094 7.212917 7.237326 9.881130 9.342321 10.622809 6.202540 10.708213 8.761991 4.768380 10.623164 2.433396 5.007306 0.000000 9.571421 8.629526 7.183846 7.361964 8.771653 5.972985 6.451591 4.714624 10.641876 5.045858 9.347722 3.459538 7.262677 6.213762 8.648499 3.931072 5.380933 2.167669 3.429454 1.095687 2.185478 10.193313 8.933686 8.933524 11.288354 10.270404 11.350647 4.451063 10.441951 6.944679 7.289195 9.346513 5.970681 2.467244 4.343080 0.000000 10.116446 8.870093 7.643811 8.253709 9.671257 6.250843 7.720949 5.442050 11.145284 6.323489 10.532712 3.966730 8.826988 5.892457 10.128840 3.457551 4.664056 3.442358 2.172769 2.188285 1.095408 10.712607 8.985080 8.998553 11.578517 10.784410 12.019455 6.110212 11.615772 8.763396 6.811264 10.983306 4.788304 4.329694 2.509524 2.518857 0.000000 0.7270740 0.1961013 0.1564104 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= 235 235 235 235 235 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 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= 12561 NPrTT= 64750 LenC2= 11117 LenP2D= 36295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -808.470665517401 -808.578183673836 -0.107518156435 -808.753341932743 -0.175158258907 -808.748449720425 0.004892212318 -808.760985243803 -0.012535523379 -808.761383197355 -0.000397953551 -808.761396295096 -0.000013097741 -808.761403382414 -0.000007087318 -808.761324466167 0.000078916247 -808.761340454010 -0.000015987843 -808.761335265818 0.000005188193 -808.761340998494 -0.000005732676 -808.761341216507 -0.000000218014 -808.761341217715 -0.000000001208 -808.761341217857 -0.000000000142 -808.761341217905 -0.000000000048 -808.761341217921 -0.000000000015 -808.761341218 17 8.053451632438e+02 -4.864461857778e+03 1.756719098081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64714431e-01 -3.22334219e-01 1.95192571e-02 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 6 6 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 1 0.000016255 -0.002562833 0.007403609 -0.000495673 -0.006225773 0.002591002 -0.017849246 0.010303431 0.000628517 -0.011769621 -0.016815820 0.001036098 0.024284893 -0.015758746 0.002891073 0.012341110 -0.008458621 -0.000021118 0.002594843 0.012851191 -0.001110864 0.012491351 -0.003218615 -0.000088416 -0.007040341 -0.002713757 -0.004095702 -0.006197185 0.011433675 -0.000458155 -0.009235122 0.014538979 -0.000842312 -0.010574425 0.008806636 -0.000181570 0.021235018 0.001480851 -0.000532171 -0.024434778 0.001507341 0.000452441 -0.020209800 0.000524617 0.000148879 0.000115892 -0.015961547 0.000817026 0.022950678 0.004426880 -0.000813223 -0.007758127 0.004912283 -0.000035159 0.000377969 -0.006662713 0.000305343 0.006876918 0.007740257 -0.000556737 0.011638083 0.002286134 -0.000405257 0.000439988 -0.000112840 -0.004537911 0.000597731 -0.002501471 0.001536940 -0.001523848 -0.001937513 -0.001568201 -0.001061278 -0.006760243 0.000927039 0.003602656 0.001502765 -0.003765988 -0.005688569 0.002287806 0.000281903 -0.000410065 0.002642974 -0.000130043 -0.007356547 -0.001030325 0.000486314 0.000885792 0.006628117 -0.000314501 -0.000933125 -0.004187805 0.000265891 -0.001308432 0.004369713 -0.000161821 0.002257091 -0.004578452 0.000179921 0.002259075 0.001721798 -0.000138069 0.002067382 -0.004635278 0.000189787 0.002000705 0.004437748 -0.000284044 0.004812753 -0.000280844 -0.000100520 0.024434778 0.007438942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.768575189777 -808.768613803301 -0.000038613524 -808.768611061034 0.000002742267 -808.768614681617 -0.000003620583 -808.768614817419 -0.000000135802 -808.768614836269 -0.000000018850 -808.768614839081 -0.000000002812 -808.768614839800 -0.000000000719 -808.768614839842 -0.000000000042 -808.768614839841 0.000000000001 -808.768614840 10 8.044747329140e+02 -4.834563887576e+03 1.742277494727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 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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 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 C 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.17433 0.81404 0.72010 0.61913 0.86520 0.84779 0.89950 0.08268 0.06691 0.13116 1.17427 0.81413 0.72013 0.67663 0.84354 0.89904 0.92736 0.09804 0.17721 0.23279 1.17436 0.81361 0.75307 0.42477 0.92892 0.90390 0.75604 -0.02533 0.04160 0.20752 1.17430 0.81356 0.75105 0.50316 0.92649 0.93025 0.77780 0.08956 0.05907 0.23467 1.17441 0.81372 0.75889 0.39829 0.92124 0.91054 0.75018 -0.17924 -0.15515 0.19807 1.17430 0.81375 0.74533 0.51091 0.92400 0.90644 0.78883 -0.14265 -0.29092 0.21324 1.17433 0.81375 0.75459 0.41827 0.92903 0.91776 0.77016 -0.25737 -0.35808 0.19689 1.17435 0.81371 0.74718 0.48956 0.90896 0.91516 0.77241 -0.12177 -0.21346 0.22086 1.17427 0.81431 0.72641 0.69675 0.90072 0.91299 0.88552 0.20866 0.22610 0.18006 1.17430 0.81388 0.74180 0.60758 0.91733 0.93279 0.77838 0.24667 0.27242 0.25772 1.17435 0.81406 0.74537 0.58316 0.93913 0.90608 0.77738 0.21681 0.05994 0.25561 1.17434 0.81372 0.74846 0.49868 0.90943 0.91853 0.77396 -0.07678 -0.10032 0.21998 1.17436 0.81402 0.74940 0.56358 0.91771 0.92750 0.77001 0.14156 0.17710 0.25772 1.17436 0.81394 0.74824 0.57323 0.93559 0.92495 0.75958 0.13244 0.16034 0.25379 1.17443 0.81413 0.75525 0.51898 0.92573 0.91902 0.75042 0.03213 0.07982 0.25213 1.17435 0.81380 0.75457 0.45732 0.92345 0.91406 0.76935 -0.14272 -0.29468 0.20575 1.17437 0.81396 0.74903 0.56930 0.93745 0.91826 0.76073 0.18985 0.12139 0.25481 1.17436 0.81398 0.75076 0.54724 0.92711 0.93111 0.76048 0.03435 0.15433 0.24604 1.17438 0.81398 0.75191 0.55940 0.91645 0.93912 0.75845 0.08068 0.19313 0.25411 1.17441 0.81409 0.75292 0.53650 0.92174 0.92934 0.75456 0.03102 0.10034 0.24843 1.17440 0.81413 0.75352 0.53898 0.93970 0.91338 0.75457 0.14831 -0.02961 0.24564 0.51429 0.24962 0.51158 0.25506 0.51016 0.25666 0.51119 0.27029 0.50949 0.26272 0.51147 0.26858 0.51857 0.25034 0.51610 0.24299 0.51596 0.24122 0.51769 0.23711 0.51636 0.26535 0.51593 0.25132 0.51989 0.25857 0.51665 0.24323 0.51621 0.25712 0.51615 0.25518 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 C C 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 H -0.220841 -0.563139 0.021541 -0.259917 0.409062 0.356769 0.640673 0.293049 -0.725780 -0.742871 -0.471889 0.119995 -0.492957 -0.476474 -0.222028 0.424754 -0.489141 -0.339761 -0.441612 -0.263351 -0.253026 0.236092 0.233364 0.233174 0.218525 0.227786 0.219951 0.231092 0.240901 0.242825 0.245204 0.218288 0.232752 0.221537 0.240110 0.226671 0.228672 0.00000 -2.82527917e-01 -3.30631030e-01 1.79121631e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7181 -0.8404 0.0455 1.1063 -104.9912 -106.4190 -129.7409 2.6190 -0.8960 -1.4061 8.7258 7.2980 -16.0238 2.6190 -0.8960 -1.4061 32.3546 19.9806 4.6329 11.2572 1.7892 2.6341 -4.9395 -3.4864 1.4217 0.1121 -6386.7026 -1847.6738 -211.1471 -86.9954 -55.9102 -84.8705 -17.6389 -22.9483 -3.1803 -1371.4702 -1335.5067 -402.9617 -17.6373 -11.5953 -0.9623 0 -808.7686148 4.566E-9 8.208E-5 6.4874293,5.4258933,-11.9133226,1.9471601,-0.6661326,-1.0454327 C01 [X(C21H16)] -0.2825279 -0.330631 0.0179122 @ 0.000068540 0.000185051 -0.000109498 -0.000031365 -0.000082497 0.000127409 0.000270421 0.000015599 -0.000042529 0.000101917 0.000058468 0.000006503 -0.000275793 -0.000070016 0.000004443 -0.000334230 -0.000107539 0.000019950 0.000111629 0.000235956 -0.000024148 -0.000086066 0.000115640 -0.000004179 -0.000040791 -0.000132403 -0.000027998 0.000027228 -0.000193636 0.000016369 -0.000020800 0.000069840 0.000009036 -0.000065399 0.000169389 0.000001066 -0.000039878 0.000012341 0.000003567 -0.000004462 -0.000053343 0.000002220 -0.000041730 -0.000110670 0.000015754 0.000183132 -0.000082502 -0.000010356 -0.000018965 -0.000000268 0.000000678 0.000080746 -0.000048857 -0.000003791 0.000029479 0.000009079 0.000000157 0.000064435 0.000047862 -0.000006072 -0.000022935 0.000016416 -0.000000111 0.000022915 -0.000070486 0.000068413 -0.000026229 -0.000004136 -0.000053259 0.000000723 0.000041067 -0.000002134 -0.000008760 0.000097946 -0.000050940 -0.000062409 -0.000014678 0.000104644 0.000057976 -0.000029527 -0.000041520 0.000068474 -0.000034159 -0.000010570 0.000104786 -0.000101069 0.000006155 -0.000097965 -0.000007412 0.000009377 0.000076997 0.000007689 -0.000003381 0.000094396 0.000060154 -0.000006434 -0.000067217 -0.000002531 -0.000005751 -0.000024472 0.000007035 0.000009445 -0.000015071 0.000043294 -0.000005794 -0.000047515 -0.000026936 0.000005224 -0.000031742 -0.000020163 -0.000001943 252.22469999999987 AuxInfo=1/0/N:9,21,20,15,19,13,18,11,17,14,2,10,1,16,7,5,12,6,8,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s6;s1;s7s8;s5;s8;s7;s6;s11s13;s12;s14s16;s12;s16;s18;s19s20;s1;s2;s2;s9;s9;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000263265 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:9,21,20,15,19,13,18,11,17,14,2,10,1,16,7,5,12,6,8,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s6;s1;s7s8;s5;s8;s7;s6;s11s13;s12;s14s16;s12;s16;s18;s19s20;s1;s2;s2;s9;s9;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2366.inp" -scrdir="/scratch/" chk=000263265-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263265 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 12 12 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 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000379 0.000083 0.028657 0.008058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.043614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.0430570928 242 568 242 71 71 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 0 252.22469999999987 AuxInfo=1/0/N:9,21,20,15,19,13,18,11,17,14,2,10,1,16,7,5,12,6,8,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s6;s1;s7s8;s5;s8;s7;s6;s11s13;s12;s14s16;s12;s16;s18;s19s20;s1;s2;s2;s9;s9;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.583874 0.000000 2.473490 1.526536 0.000000 2.410193 2.390522 1.410557 0.000000 1.533639 2.459293 2.362785 1.427747 0.000000 3.871652 2.679737 1.413136 2.441593 3.682347 0.000000 3.793021 3.771092 2.502382 1.432261 2.524693 2.897948 0.000000 4.867134 3.959634 2.475734 2.813566 4.236614 1.466648 2.480581 0.000000 1.548210 2.610705 3.644676 3.575882 2.572650 4.970733 4.863249 5.984271 0.000000 4.813761 4.353428 2.850952 2.432109 3.777539 2.498452 1.423033 1.418443 5.917056 0.000000 2.678569 3.841556 3.652716 2.426787 1.393151 4.859618 2.896768 5.121407 3.309449 4.313724 0.000000 6.264700 5.198383 3.810278 4.288713 5.710006 2.523841 3.839368 1.475571 7.350818 2.529805 6.580742 0.000000 4.374160 4.798882 3.765659 2.437269 2.865766 4.331259 1.439690 3.842006 5.275865 2.562601 2.493855 5.091585 0.000000 4.670588 3.182789 2.497662 3.779661 4.858593 1.448136 4.345834 2.522414 5.640272 3.816008 6.138951 2.883782 5.779250 0.000000 3.936362 4.807681 4.178173 2.772246 2.440948 5.095758 2.460162 4.934566 4.640219 3.808265 1.443900 6.293898 1.400622 6.504045 0.000000 6.740958 5.428163 4.292400 5.134976 6.491003 2.879285 5.001839 2.521433 7.770858 3.829914 7.538398 1.442202 6.349533 2.462412 7.452311 0.000000 6.032775 4.560441 3.756108 4.905749 6.106937 2.464168 5.182737 2.896423 6.992258 4.314416 7.321275 2.505202 6.613829 1.378158 7.515345 1.449930 0.000000 7.404174 6.483705 5.021907 5.220928 6.640704 3.855222 4.420442 2.548754 8.490370 2.997429 7.305253 1.427680 5.415154 4.309435 6.751810 2.455569 3.789775 0.000000 8.164723 6.826350 5.720015 6.534736 7.906186 4.306880 6.288614 3.829257 9.174926 5.013302 8.919907 2.484357 7.573409 3.756320 8.748771 1.427777 2.492784 2.817013 0.000000 8.698794 7.670837 6.266885 6.585127 8.010552 4.995121 5.823916 3.835706 9.769563 4.400957 8.706373 2.472460 6.798016 5.141917 8.146534 2.835390 4.285246 1.403682 2.436646 0.000000 9.041720 7.825653 6.568258 7.158469 8.576622 5.184808 6.639946 4.346642 10.082917 5.251594 9.440577 2.871342 7.774189 4.925057 9.059741 2.463525 3.782410 2.451243 1.401085 1.422166 0.000000 1.108628 2.212383 3.181369 3.117821 2.168277 4.523276 4.431629 5.527026 2.165079 5.467568 3.045771 6.901075 4.908387 5.238438 4.350575 7.341820 6.591850 8.038439 8.751616 9.321752 9.646345 0.000000 2.238078 1.106966 2.194521 3.168245 3.241311 3.049159 4.483711 4.398438 3.317226 4.944942 4.578859 5.503102 5.540782 3.223192 5.561066 5.553969 4.549949 6.833488 6.897565 7.942119 7.976232 2.354203 0.000000 2.226875 1.108149 2.189611 3.141223 3.208577 3.055329 4.452604 4.393060 2.603089 4.923997 4.537661 5.505768 5.500711 3.250425 5.516608 5.569337 4.576147 6.831356 6.915282 7.944987 7.987736 2.974749 1.775579 0.000000 2.199933 2.881085 4.201478 4.421490 3.528534 5.443158 5.783168 6.618732 1.105935 6.734379 4.350906 7.910917 6.308471 5.860420 5.708455 8.152793 7.209329 9.139945 9.527683 10.361609 10.542288 2.508993 3.317594 2.647141 0.000000 2.196843 2.856662 3.625906 3.570762 2.833240 4.817919 4.731621 5.748562 1.105556 5.691013 3.550147 7.061307 5.182394 5.491413 4.686750 7.491333 6.775624 8.161995 8.863134 9.415430 9.735864 3.092800 3.770544 2.559612 1.792282 0.000000 2.203643 3.574139 4.474117 4.108834 2.851700 5.847844 5.261508 6.732403 1.105556 6.466982 3.115055 8.150814 5.383562 6.638212 4.488163 8.687312 7.989059 9.206848 10.102726 10.530811 10.943181 2.519912 4.227423 3.695013 1.787837 1.787291 0.000000 5.831297 5.444885 3.945535 3.423340 4.677720 3.494757 2.166677 2.184551 6.901209 1.094610 4.988309 2.765423 2.813599 4.703356 4.197673 4.196745 4.972912 2.667949 5.160463 4.014370 5.100491 6.462537 6.025992 6.002773 7.763123 6.637238 7.378772 0.000000 3.014036 4.436191 4.542834 3.439667 2.181263 5.831143 3.992094 6.191378 3.290043 5.409824 1.096127 7.657468 3.469654 7.039610 2.199573 8.574083 8.275635 8.401059 9.968580 9.801851 10.522394 3.164281 5.106510 5.065936 4.268485 3.682661 2.741830 6.067589 0.000000 5.469399 5.829198 4.685044 3.441894 3.961890 5.030413 2.201114 4.254863 6.346460 2.848498 3.482478 5.292471 1.096407 6.463164 2.169453 6.658144 7.135054 5.322224 7.757050 6.638838 7.759868 5.987308 6.549873 6.509367 7.389203 6.197542 6.420359 2.659408 4.363328 0.000000 4.407818 2.827289 2.717193 4.120955 4.940844 2.190621 4.971582 3.503893 5.252817 4.685402 6.304066 3.979506 6.360700 1.095788 6.892852 3.460043 2.151813 5.405189 4.642822 6.209672 5.896719 4.899035 2.669002 2.712143 5.277143 5.186512 6.305408 5.648919 7.090127 7.156580 0.000000 4.848531 5.847766 5.273755 3.868651 3.423305 6.176189 3.450770 5.928626 5.399017 4.711787 2.188753 7.234249 2.158799 7.592575 1.096455 8.449731 8.578575 7.562909 9.709643 8.936032 9.932745 5.170700 6.586330 6.539265 6.471642 5.457428 5.057711 4.927508 2.501941 2.485562 7.989050 0.000000 6.768770 5.225363 4.650516 5.888817 7.012866 3.463404 6.256128 3.992834 7.648709 5.410957 8.278398 3.484709 7.691671 2.155567 8.553029 2.192719 1.096608 4.646892 2.696702 4.892886 4.094725 7.278681 5.079012 5.112850 7.730482 7.443837 8.690010 6.051352 9.193343 8.229980 2.493716 9.626072 0.000000 7.416491 6.707048 5.189167 5.087602 6.454795 4.238637 4.039174 2.788630 8.499432 2.677997 6.922460 2.190042 4.795546 4.983167 6.181821 3.455519 4.687400 1.093949 3.910580 2.150544 3.431150 8.048973 7.147365 7.137962 9.253323 8.172949 9.107168 1.984175 8.011945 4.523349 6.064837 6.888948 5.621020 0.000000 8.681047 7.244867 6.308024 7.271028 8.590114 4.916494 7.177759 4.697258 9.640972 5.969878 9.688889 3.469667 8.511693 4.069747 9.629887 2.177719 2.695372 3.913684 1.096733 3.436160 2.171157 9.237094 7.212917 7.237325 9.881130 9.342321 10.622809 6.202540 10.708214 8.761991 4.768380 10.623164 2.433396 5.007307 0.000000 9.571421 8.629526 7.183847 7.361964 8.771653 5.972985 6.451590 4.714623 10.641875 5.045858 9.347722 3.459538 7.262677 6.213761 8.648499 3.931072 5.380933 2.167669 3.429454 1.095687 2.185479 10.193313 8.933686 8.933523 11.288354 10.270404 11.350647 4.451063 10.441951 6.944679 7.289195 9.346512 5.970680 2.467244 4.343081 0.000000 10.116446 8.870093 7.643812 8.253709 9.671257 6.250844 7.720949 5.442050 11.145284 6.323489 10.532712 3.966730 8.826988 5.892457 10.128840 3.457551 4.664056 3.442358 2.172769 2.188285 1.095408 10.712606 8.985080 8.998553 11.578517 10.784410 12.019455 6.110212 11.615772 8.763396 6.811264 10.983306 4.788304 4.329694 2.509524 2.518857 0.000000 C21H16 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 0 252.22469999999987 AuxInfo=1/0/N:9,21,20,15,19,13,18,11,17,14,2,10,1,16,7,5,12,6,8,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:37CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s6;s1;s7s8;s5;s8;s7;s6;s11s13;s12;s14s16;s12;s16;s18;s19s20;s1;s2;s2;s9;s9;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7270741 0.1961013 0.1564104 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= 12561 NPrTT= 64750 LenC2= 11117 LenP2D= 36295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -808.498882115107 -808.598673545670 -0.099791430564 -808.758018732264 -0.159345186594 -808.753148070237 0.004870662027 -808.768096415482 -0.014948345246 -808.768588044930 -0.000491629448 -808.768609426175 -0.000021381245 -808.768623005352 -0.000013579177 -808.768589348889 0.000033656463 -808.768602414215 -0.000013065325 -808.768597150447 0.000005263768 -808.768603013213 -0.000005862767 -808.768603241022 -0.000000227809 -808.768603243510 -0.000000002487 -808.768603243731 -0.000000000221 -808.768603243771 -0.000000000040 -808.768603243811 -0.000000000040 -808.768603244 17 8.044747826490e+02 -4.834564018251e+03 1.742277575266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.44D+03 2.09D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.10D+02 2.23D+00. 111 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.46D+00 9.39D-02. 111 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.44D-04 1.39D-03. 77 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.53D-08 1.90D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.28D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.64D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.614 15.473 249.602 -5.328 4.827 98.123 847.235 50.127 566.851 -20.360 19.119 158.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4802.800S Tue Mar 6 19:31:59 2018 -9.91895 -9.91736 -9.91563 -9.91483 -9.91386 -9.91262 -9.91077 -9.90876 -9.90628 -9.90586 -9.90542 -9.90473 -9.90462 -9.90444 -9.90416 -9.90415 -9.90227 -9.90218 -9.90123 -9.90062 -9.88916 -0.81154 -0.78968 -0.75293 -0.74541 -0.72230 -0.69653 -0.68083 -0.66509 -0.65365 -0.64725 -0.61066 -0.58419 -0.56634 -0.54925 -0.54818 -0.51621 -0.51087 -0.49269 -0.46310 -0.45346 -0.44398 -0.42187 -0.41908 -0.40613 -0.40197 -0.39344 -0.38645 -0.38004 -0.36888 -0.36337 -0.35966 -0.35190 -0.34990 -0.34624 -0.33682 -0.33085 -0.32223 -0.31527 -0.30646 -0.29582 -0.29269 -0.29002 -0.28343 -0.27829 -0.27068 -0.25091 -0.23698 -0.22020 -0.19808 -0.17167 -0.08193 -0.06366 -0.03395 -0.02246 0.00153 0.02101 0.06590 0.08419 0.09157 0.09407 0.10128 0.10653 0.11242 0.11569 0.12288 0.12827 0.13313 0.13832 0.14133 0.14301 0.14710 0.15493 0.16452 0.16591 0.17326 0.18384 0.19328 0.20234 0.20491 0.21096 0.21895 0.22326 0.22598 0.22725 0.23449 0.23937 0.24701 0.25556 0.25765 0.26190 0.27149 0.27874 0.28101 0.29236 0.29373 0.30299 0.30469 0.30902 0.31671 0.31930 0.32678 0.33734 0.34195 0.34439 0.34729 0.34985 0.35266 0.36223 0.36377 0.36874 0.37166 0.37295 0.38087 0.38295 0.38627 0.38939 0.39133 0.39851 0.40239 0.40680 0.41309 0.41697 0.42438 0.42814 0.43142 0.43648 0.44673 0.45042 0.46458 0.48829 0.50092 0.50321 0.50504 0.50743 0.51970 0.53183 0.53586 0.54483 0.55441 0.55899 0.57029 0.58117 0.58902 0.60811 0.60967 0.61373 0.63104 0.63699 0.63910 0.64572 0.65621 0.66713 0.68688 0.70010 0.71700 0.73872 0.74816 0.78960 0.80506 0.83851 0.85829 0.88880 0.89287 0.90972 0.93628 0.94568 0.95326 0.96982 0.97361 0.97745 0.99691 0.99937 1.01474 1.01646 1.02339 1.03577 1.07785 1.08193 1.09197 1.10084 1.12602 1.13956 1.15432 1.16917 1.17755 1.18867 1.21010 1.22815 1.24942 1.25528 1.26908 1.28742 1.30962 1.31684 1.32939 1.42208 1.44756 1.45538 1.50976 1.54937 22.26136 22.44313 22.49228 22.53579 22.56819 22.57945 22.60210 22.61681 22.62312 22.64725 22.66188 22.68460 22.69571 22.70861 22.72434 22.76274 22.77271 22.78112 22.80247 22.81318 22.86135 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 C C 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 H -0.220833 -0.563161 0.021490 -0.260020 0.409133 0.356880 0.640697 0.293111 -0.725764 -0.742861 -0.471887 0.119965 -0.492947 -0.476494 -0.222025 0.424651 -0.489153 -0.339733 -0.441591 -0.263353 -0.253026 0.236083 0.233367 0.233184 0.218521 0.227783 0.219945 0.231095 0.240902 0.242819 0.245215 0.218288 0.232745 0.221529 0.240104 0.226673 0.228671 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 C C C C C C C C C C C C C C C C C C C C C 0.015250 -0.096610 0.021490 -0.260020 0.409133 0.356880 0.640697 0.293111 -0.059516 -0.511766 -0.230986 0.119965 -0.250128 -0.231279 -0.003737 0.424651 -0.256408 -0.118204 -0.201487 -0.036680 -0.024355 0.00000 2.92048883e-01 -3.22037671e-01 -2.06799829e-02 4.15613638e+02 1.54731067e+01 2.49601557e+02 -5.32766358e+00 4.82687207e+00 9.81233117e+01 -6.2176 -2.9185 -0.0003 -0.0002 0.0003 8.2258 33.8009 65.3432 71.4983 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 33.7949 65.3422 71.4960 137.8410 147.3352 172.2418 201.5151 235.3958 256.7637 269.4895 285.8175 303.7251 346.4971 387.2002 414.0082 438.1230 464.2818 490.0056 506.0954 515.7797 548.7109 561.1642 564.6171 570.5000 581.1018 632.4092 638.2316 664.8108 707.8392 736.6758 751.6170 758.3688 769.8837 803.4050 815.2146 836.8106 842.5594 860.2357 874.9815 883.7457 892.1986 905.5147 929.1749 946.2801 954.6028 976.8432 980.7777 982.0646 990.6012 1028.4848 1036.7934 1043.0973 1062.8025 1090.1977 1095.2579 1128.9297 1158.0599 1177.1498 1178.5524 1183.1549 1209.1708 1223.7549 1232.1365 1245.9357 1254.0321 1272.0720 1281.6469 1297.7404 1323.1521 1347.6200 1380.2598 1388.1517 1395.4195 1404.6034 1408.3289 1442.4941 1451.2467 1454.3102 1471.0738 1474.5103 1477.1738 1487.2827 1503.3132 1553.7900 1584.9907 1604.3544 1616.7893 1624.5086 1630.7728 2974.2264 2974.9338 2981.3693 3026.7969 3071.1333 3077.9021 3118.3141 3118.7209 3120.5463 3131.1539 3132.0566 3143.7645 3145.5438 3151.5574 3152.9829 3166.2706 3.1761 4.1523 3.7981 3.8337 4.3165 3.0462 4.1371 1.6359 1.6062 4.3997 3.7103 3.9643 5.3738 3.0237 3.0472 4.3976 3.3559 4.2366 5.5052 3.4075 5.4549 4.0296 3.3801 5.8869 3.3736 3.7288 6.2223 5.5926 2.9206 4.6853 5.0948 1.3115 1.4503 1.8096 2.7351 1.7373 4.4064 3.8435 3.2683 1.4972 1.6937 1.5593 2.1515 3.4453 1.3869 1.3771 1.4068 2.9841 1.3696 2.9083 2.2415 2.2006 2.0631 2.2118 1.9432 2.0524 1.3792 1.2229 1.0880 1.3479 1.7800 1.2960 1.7936 1.6083 1.8605 1.5313 1.7405 1.6178 2.9889 4.1136 3.8914 1.2297 2.3634 4.1241 2.5195 2.9281 2.8577 1.2213 3.8845 1.0501 1.0749 4.0371 3.5749 5.8401 8.0868 6.5523 6.3511 7.0464 7.7989 1.0535 1.0508 1.0753 1.1005 1.0998 1.1004 1.0864 1.0857 1.0860 1.0919 1.0886 1.0919 1.0977 1.0981 1.0929 1.0981 0.0021 0.0104 0.0114 0.0429 0.0552 0.0532 0.0990 0.0534 0.0624 0.1883 0.1786 0.2155 0.3801 0.2671 0.3077 0.4973 0.4262 0.5993 0.8308 0.5341 0.9677 0.7476 0.6349 1.1289 0.6712 0.8787 1.4933 1.4563 0.8622 1.4981 1.6958 0.4444 0.5065 0.6882 1.0709 0.7168 1.8430 1.6758 1.4742 0.6889 0.7943 0.7533 1.0944 1.8177 0.7446 0.7742 0.7973 1.6957 0.7919 1.8125 1.4196 1.4107 1.3730 1.5488 1.3734 1.5412 1.0897 0.9984 0.8904 1.1117 1.5333 1.1435 1.6043 1.4710 1.7239 1.4599 1.6845 1.6053 3.0830 4.4015 4.3680 1.3961 2.7114 4.7939 2.9443 3.5898 3.5461 1.5219 4.9528 1.3452 1.3819 5.2615 4.7601 8.3072 11.9696 9.9367 9.7815 10.9562 12.2200 5.4910 5.4791 5.6316 5.9404 6.1117 6.1419 6.2240 6.2217 6.2305 6.3074 6.2919 6.3579 6.3994 6.4261 6.4011 6.4863 0.1153 0.2868 0.7495 0.0758 0.9252 3.6384 0.3792 0.6063 1.3767 0.6398 2.0808 0.3348 0.0184 1.5771 3.3140 2.6965 4.6546 2.1268 1.4543 1.7094 3.9720 0.4931 4.1061 0.9248 1.3811 1.1735 6.0175 0.8867 10.3273 1.0931 4.7636 54.4264 25.1168 0.4571 23.1941 68.0585 2.8292 2.7323 1.4309 0.9570 17.5176 2.6479 14.4744 0.2005 3.9651 2.8708 1.2220 5.3941 0.4485 3.6313 2.8767 7.9503 1.4435 2.2672 2.8441 4.2923 0.2864 3.0435 1.0471 0.4251 1.8431 0.7239 3.3701 7.0183 3.1271 2.9385 1.6184 4.5988 0.2400 10.4952 14.4497 10.4557 2.4417 1.7710 2.8112 7.2517 2.3521 2.7228 1.9661 11.5639 4.5583 6.1972 17.9989 2.9465 19.3099 2.7934 5.9980 6.3206 11.4002 14.2428 39.8139 34.8281 19.7194 28.3558 42.1716 0.1109 1.7433 5.1530 16.7416 10.8364 10.9911 31.9748 29.6272 46.5198 37.6452 6 6 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 1 0.02 -0.01 0.07 0.01 0.00 -0.11 0.01 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