Gaussian 09 GINC-KIMIK2032 CBGUSER 000065915 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.1113999999998 0 1 AuxInfo=1/0/N:19,23,13,18,22,17,20,14,16,9,15,10,21,8,12,11,7,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:35ClClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s7;s9;s3s10;s1s8;s8;s4;s4s5;s10;s11;s12;s13;s5s14;s2s16;s17s21;s18s19;s6;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-836.inp" -scrdir="/scratch/" chk=000065915.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065915 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 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 1 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 12 21 7 11 6 14 15 15 20 7 8 24 9 12 13 10 25 11 16 17 18 19 26 20 27 28 21 29 22 30 23 31 23 32 33 22 34 35 1.7261 1.7236 1.3586 1.3627 1.5073 1.3291 1.3299 1.3147 1.3724 1.4698 1.549 1.1001 1.3758 1.3672 1.37 1.4197 1.0811 1.391 1.4059 1.3937 1.395 1.3948 1.0839 1.3751 1.0806 1.0816 1.4017 1.0864 1.3981 1.0835 1.3949 1.0871 1.3949 1.086 1.0803 1.3972 1.0881 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 14 15 4 4 4 7 7 8 3 3 6 6 6 12 7 7 10 9 9 11 3 3 10 1 1 8 8 8 19 4 4 20 4 4 5 10 10 21 11 11 22 12 12 23 13 13 23 5 5 14 2 2 16 17 17 21 18 18 19 3 4 4 4 5 6 6 6 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 23 23 23 11 14 15 15 20 7 8 24 8 24 24 6 9 9 12 13 13 10 25 25 11 16 16 10 17 17 8 18 18 19 26 26 20 27 27 5 28 28 21 29 29 22 30 30 23 31 31 23 32 32 14 33 33 16 22 22 21 34 34 19 35 35 106.8685 124.047 123.9945 111.9585 104.753 112.9691 110.6426 103.1329 118.5628 103.2704 106.5465 116.1844 110.7479 133.0676 119.7146 116.3452 123.9402 106.3699 126.198 127.4321 105.7757 135.6846 118.5397 110.238 125.6521 124.1099 123.2592 118.6829 118.0579 118.003 123.6577 118.3335 102.5744 126.0507 131.3683 109.5402 125.0137 125.446 118.6672 120.271 121.0618 116.3884 121.9235 121.6881 119.9934 120.9132 119.0935 119.9955 120.0238 119.9804 111.1739 121.2892 127.5363 119.3664 119.5859 121.0477 121.2472 118.4879 120.2649 120.0101 120.0097 119.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 14 14 14 15 15 15 6 6 15 15 6 6 14 14 20 20 15 15 4 4 8 8 24 24 4 4 7 7 24 24 3 3 6 6 6 6 13 13 6 6 12 12 7 7 25 25 9 9 16 16 9 9 11 11 3 3 10 10 1 1 8 8 8 8 26 26 4 4 27 27 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 2 2 16 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 7 7 11 11 6 6 6 6 6 6 14 14 14 14 15 15 15 15 15 15 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 6 9 10 17 7 8 24 7 8 24 20 27 20 27 5 28 5 28 4 28 14 33 3 9 3 9 3 9 12 13 12 13 12 13 10 25 10 25 1 18 1 18 19 26 19 26 11 16 11 16 3 17 3 17 21 29 21 29 22 30 22 30 23 31 23 31 23 32 23 32 5 33 5 33 2 22 2 22 21 34 21 34 19 35 19 35 18 35 18 35 17 34 17 34 179.9817 -0.0019 0.0054 -179.9987 94.396 -41.2137 -154.8169 -85.6075 138.7828 25.1795 179.9795 -0.8697 -0.0173 179.1335 179.9915 0.0791 -0.0116 -179.924 0.0351 179.947 -0.0473 -179.7914 -38.0881 141.891 93.7233 -86.2976 -148.79 31.1891 -78.228 101.841 148.9383 -30.9926 33.1926 -146.7384 -0.0021 -179.9835 -179.9821 0.0365 0.0053 -179.9107 179.9307 0.0147 179.9171 -0.9822 -0.0107 179.0901 0.0052 -179.9998 179.9863 -0.0187 -0.0066 179.9974 179.9974 0.0014 179.9808 -0.0084 -0.0247 179.9862 -179.9897 0.008 0.0057 -179.9966 -179.9244 0.0799 -0.0045 179.9998 -0.0036 179.7945 -179.1533 0.6449 0.0397 179.764 -179.0454 0.6788 179.9349 0.0415 -0.076 -179.9694 0.011 -179.9881 -179.9867 0.0142 -0.009 -179.9424 179.9868 0.0534 0.0131 179.9466 -179.7851 0.1484 -179.9283 0.0708 -0.0351 179.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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 35 35 35 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= 14535 NPrTT= 73670 LenC2= 12311 LenP2D= 38875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00280 0.00512 0.00961 0.01534 0.01791 0.01976 0.02037 0.02070 0.02094 0.02117 0.02120 0.02124 0.02144 0.02154 0.02156 0.02156 0.02157 0.02165 0.02172 0.02228 0.02264 0.02304 0.02319 0.02336 0.02456 0.02472 0.02649 0.02720 0.03925 0.05396 0.06244 0.06758 0.15439 0.15869 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16008 0.16025 0.16082 0.18831 0.19726 0.21143 0.22044 0.22342 0.22513 0.23589 0.23876 0.23890 0.24250 0.24490 0.24663 0.24777 0.25007 0.25056 0.25871 0.27217 0.28824 0.31552 0.32876 0.33145 0.34091 0.35040 0.35159 0.35247 0.35277 0.35338 0.35586 0.35644 0.35821 0.35872 0.35969 0.36161 0.36812 0.39526 0.40856 0.41770 0.42687 0.43335 0.44163 0.44831 0.45498 0.45779 0.46395 0.46470 0.46762 0.47422 0.48232 0.49962 0.51068 0.51881 0.52351 0.54633 0.58770 0.67809 RFO step: Lambda=-1.88496956D-07. 1 2 3 0.00155327 0.00000139 0.00000000 0.00000115 0.00000059 0.00000059 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 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 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 3.46185 3.44930 2.69244 2.66692 2.81166 2.65118 2.64026 2.54156 2.66022 2.84693 2.90085 2.09009 2.60858 2.67703 2.68199 2.74628 2.05679 2.69462 2.67861 2.64738 2.65879 2.66671 2.06723 2.63640 2.05138 2.05539 2.65495 2.06521 2.67022 2.06524 2.66976 2.06658 2.66986 2.06885 2.05490 2.68255 2.06600 2.06908 1.84676 2.22105 2.19291 1.86808 1.83656 1.95018 1.93952 1.83966 2.00407 1.84417 1.87422 2.05120 1.93538 2.29641 2.10781 2.13200 2.04328 1.87272 2.19367 2.21679 1.85355 2.35112 2.07849 1.91634 2.20226 2.16458 2.09604 2.04552 2.14162 2.11690 2.07255 2.09373 1.84313 2.13374 2.30631 1.94703 2.14135 2.19474 2.04074 2.12913 2.11331 2.03435 2.12949 2.11932 2.07650 2.09535 2.11133 2.09639 2.09012 2.09667 1.92996 2.11348 2.23973 2.06940 2.05806 2.15572 2.09247 2.10030 2.09041 2.09165 2.08619 2.10534 3.12080 -0.00188 0.00556 -3.13278 1.38694 -0.87655 -2.90153 -1.69628 2.32342 0.29844 -3.09526 0.04853 -0.00328 3.14051 3.09611 -0.05708 0.00311 3.13310 -0.00155 -3.13111 -0.00061 3.13792 -0.96202 2.15595 1.26731 -1.89791 -2.95396 0.16402 -1.44184 1.68401 2.60663 -0.55070 0.56173 -2.59560 -0.00241 3.13503 -3.12158 0.01585 -0.02259 3.12126 3.13397 -0.00537 -3.12237 0.02142 0.00404 -3.13536 0.00569 3.14006 -3.13167 0.00270 -0.00701 3.13141 3.14046 -0.00430 -3.13310 0.00668 0.00056 3.14033 -3.14056 0.00715 0.00473 -3.13075 -3.13726 0.00294 0.00214 -3.14085 0.00041 -3.14101 3.13979 -0.00164 0.00246 -3.13579 3.14155 0.00330 -3.14152 0.00247 0.00188 -3.13732 -0.00157 -3.13992 3.13395 -0.00440 0.00256 3.14104 -3.13762 0.00086 -0.00381 3.14093 3.13762 -0.00083 -3.14121 -0.00284 -0.00200 3.13637 0.00004 0.00006 -0.00001 0.00006 -0.00007 0.00004 0.00000 -0.00010 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00003 -0.00005 -0.00004 -0.00002 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00006 -0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 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-0.00001 -0.00002 0.00006 0.00007 0.00005 0.00006 -0.00001 -0.00003 -0.00002 -0.00004 0.00006 0.00007 0.00000 0.00002 3.46181 3.44940 2.69244 2.66707 2.81157 2.65142 2.64038 2.54156 2.66021 2.84711 2.90069 2.09006 2.60852 2.67719 2.68205 2.74634 2.05678 2.69462 2.67855 2.64734 2.65874 2.66662 2.06723 2.63629 2.05137 2.05539 2.65495 2.06520 2.67022 2.06524 2.66973 2.06658 2.66984 2.06884 2.05491 2.68253 2.06598 2.06907 1.84672 2.22128 2.19284 1.86797 1.83659 1.95014 1.93969 1.83971 2.00406 1.84393 1.87429 2.05135 1.93543 2.29621 2.10784 2.13209 2.04316 1.87272 2.19361 2.21684 1.85356 2.35110 2.07851 1.91632 2.20230 2.16456 2.09595 2.04559 2.14165 2.11697 2.07244 2.09377 1.84316 2.13363 2.30640 1.94704 2.14131 2.19477 2.04073 2.12912 2.11334 2.03438 2.12955 2.11925 2.07654 2.09526 2.11138 2.09642 2.09009 2.09668 1.93000 2.11351 2.23966 2.06943 2.05801 2.15574 2.09244 2.10037 2.09037 2.09163 2.08618 2.10537 3.12108 -0.00178 0.00557 -3.13270 1.38643 -0.87715 -2.90232 -1.69856 2.32106 0.29589 -3.09674 0.04623 -0.00326 3.13971 3.09835 -0.05523 0.00386 3.13347 -0.00274 -3.13190 0.00059 3.13853 -0.96249 2.15572 1.26703 -1.89795 -2.95432 0.16388 -1.44329 1.68238 2.60511 -0.55240 0.56047 -2.59705 -0.00258 3.13494 -3.12197 0.01555 -0.02275 3.12111 3.13398 -0.00535 -3.12217 0.02165 0.00407 -3.13530 0.00585 3.13994 -3.13159 0.00249 -0.00711 3.13124 3.14058 -0.00425 -3.13287 0.00690 0.00048 3.14025 -3.14063 0.00705 0.00473 -3.13077 -3.13731 0.00289 0.00208 -3.14090 0.00039 -3.14103 3.13973 -0.00169 0.00171 -3.13591 -3.14146 0.00411 -3.14151 0.00253 0.00188 -3.13726 -0.00160 -3.13996 3.13394 -0.00442 0.00261 3.14110 -3.13757 0.00092 -0.00382 3.14091 3.13759 -0.00086 -3.14115 -0.00277 -0.00199 3.13639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000020 0.007581 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.927021e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 12 21 7 11 6 14 15 15 20 7 8 24 9 12 13 10 25 11 16 17 18 19 26 20 27 28 21 29 22 30 23 31 23 32 33 22 34 35 1.8319 1.8253 1.4248 1.4113 1.4879 1.4029 1.3972 1.3449 1.4077 1.5065 1.5351 1.106 1.3804 1.4166 1.4192 1.4533 1.0884 1.4259 1.4175 1.4009 1.407 1.4112 1.0939 1.3951 1.0855 1.0877 1.4049 1.0929 1.413 1.0929 1.4128 1.0936 1.4128 1.0948 1.0874 1.4195 1.0933 1.0949 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 7 6 6 14 15 4 4 4 7 7 8 3 3 6 6 6 12 7 7 10 9 9 11 3 3 10 1 1 8 8 8 19 4 4 20 4 4 5 10 10 21 11 11 22 12 12 23 13 13 23 5 5 14 2 2 16 17 17 21 18 18 19 3 4 4 4 5 6 6 6 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 23 23 23 11 14 15 15 20 7 8 24 8 24 24 6 9 9 12 13 13 10 25 25 11 16 16 10 17 17 8 18 18 19 26 26 20 27 27 5 28 28 21 29 29 22 30 30 23 31 31 23 32 32 14 33 33 16 22 22 21 34 34 19 35 35 105.8116 127.2567 125.6443 107.033 105.2274 111.7373 111.1265 105.405 114.8247 105.6632 107.3852 117.5252 110.889 131.5744 120.7685 122.1544 117.0714 107.299 125.688 127.0125 106.2007 134.7092 119.0889 109.7981 126.1805 124.0211 120.0942 117.1997 122.7061 121.2895 118.7483 119.9621 105.6038 122.2542 132.1419 111.5567 122.6902 125.7493 116.926 121.99 121.0839 116.5599 122.0109 121.4283 118.9747 120.0549 120.9703 120.1145 119.7549 120.1306 110.5788 121.0937 128.3272 118.5681 117.918 123.5138 119.8897 120.3382 119.7719 119.843 119.5298 120.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 14 14 14 15 15 15 6 6 15 15 6 6 14 14 20 20 15 15 4 4 8 8 24 24 4 4 7 7 24 24 3 3 6 6 6 6 13 13 6 6 12 12 7 7 25 25 9 9 16 16 9 9 11 11 3 3 10 10 1 1 8 8 8 8 26 26 4 4 27 27 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 2 2 16 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 7 7 11 11 6 6 6 6 6 6 14 14 14 14 15 15 15 15 15 15 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 6 9 10 17 7 8 24 7 8 24 20 27 20 27 5 28 5 28 4 28 14 33 3 9 3 9 3 9 12 13 12 13 12 13 10 25 10 25 1 18 1 18 19 26 19 26 11 16 11 16 3 17 3 17 21 29 21 29 22 30 22 30 23 31 23 31 23 32 23 32 5 33 5 33 2 22 2 22 21 34 21 34 19 35 19 35 18 35 18 35 17 34 17 178.8086 -0.1078 0.3186 -179.495 79.4657 -50.2226 -166.2454 -97.1894 133.1224 17.0995 -177.3452 2.7803 -0.1877 179.9378 177.3942 -3.2706 0.1782 179.5134 -0.089 -179.3996 -0.0349 179.7894 -55.1199 123.5267 72.6114 -108.742 -169.2492 9.3974 -82.6116 96.4867 149.3489 -31.5527 32.1846 -148.717 -0.1381 179.6238 -178.8535 0.9084 -1.2942 178.8349 179.5631 -0.3078 -178.8983 1.2274 0.2316 -179.6427 0.3261 179.9122 -179.4316 0.1545 -0.4016 179.4168 179.935 -0.2466 -179.5132 0.3826 0.032 179.9277 -179.9406 0.4098 0.271 -179.3786 -179.7517 0.1682 0.1227 -179.9574 0.0237 -179.9667 179.8965 -0.0939 0.1407 -179.6675 -180.0025 0.1893 -179.9956 0.1416 0.1077 -179.7551 -0.0899 -179.904 179.5619 -0.2522 0.1465 179.9682 -179.7726 0.049 -0.2181 179.9622 179.7722 -0.0474 -179.978 -0.1628 -0.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.1113999999998 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0.51536 0.21355 0.51483 0.21761 0.51559 0.22636 0.51961 0.23874 0.51923 0.22829 0.51431 0.22774 0.51848 0.23768 -0.3759 5.4801 0.8944 5.5653 -152.0190 -160.7749 -133.3729 -17.9599 -0.2959 -0.7254 -3.2968 -12.0526 15.3493 -17.9599 -0.2959 -0.7254 -136.2132 82.9981 47.4248 -7.0814 31.2368 48.1150 -6.0137 -11.1961 37.8728 -14.1249 -10147.9940 -2854.4920 -1034.1089 -438.9427 30.6535 -364.0296 20.0456 -86.6348 10.1794 -2046.1946 -1750.9214 -522.4103 -48.8585 -111.0927 -17.7860 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 0 331.1113999999998 AuxInfo=1/0/N:19,23,13,18,22,17,20,14,16,9,15,10,21,8,12,11,7,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:35ClClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s7;s9;s3s10;s1s8;s8;s4;s4s5;s10;s11;s12;s13;s5s14;s2s16;s17s21;s18s19;s6;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.645073 0.000000 5.603125 5.971100 0.000000 3.547308 8.562037 2.980947 0.000000 4.836828 9.887680 4.771269 2.267548 0.000000 3.131978 7.858921 2.506706 1.487865 3.695542 0.000000 4.515225 6.358137 1.424778 2.478645 4.480559 1.506532 0.000000 2.822294 8.661855 3.221560 2.493308 4.658896 1.535066 2.562802 0.000000 5.233474 5.429632 2.310419 3.659962 5.447132 2.633474 1.380402 3.652230 0.000000 6.602952 4.091869 2.321249 4.601660 6.248458 3.772431 2.282666 4.677678 1.453270 0.000000 6.748332 4.571830 1.411276 4.248263 5.860955 3.678853 2.262179 4.441089 2.302522 1.425931 0.000000 1.831933 9.918202 4.623268 3.284986 5.129037 2.566746 3.818388 1.416624 4.751901 5.923430 5.822950 0.000000 4.123369 8.432144 3.114851 3.425886 5.568737 2.586433 3.009419 1.419246 4.083604 4.743837 4.235516 2.418900 0.000000 4.495559 9.024064 3.224493 1.402942 2.304063 2.590240 3.318984 3.099358 4.623042 5.273838 4.549574 3.924484 3.580186 0.000000 3.845852 9.141320 4.056660 1.397167 1.344935 2.566839 3.438729 3.703390 4.328276 5.315336 5.142796 4.196827 4.783429 2.251369 0.000000 7.870624 2.785351 3.648426 5.978624 7.493060 5.157444 3.686748 6.037199 2.649445 1.417457 2.451069 7.242903 6.037054 6.642696 6.585867 0.000000 8.060211 4.113900 2.507708 5.369574 6.776495 4.970308 3.627211 5.612823 3.657308 2.496246 1.400933 7.021441 5.170054 5.396158 6.250200 2.899913 0.000000 2.773416 10.842186 5.625999 4.545958 6.303362 3.877904 4.995435 2.477964 5.911835 6.981191 6.799193 1.406971 2.823888 4.927060 5.499708 8.260777 7.893088 0.000000 4.628729 9.484784 4.450885 4.645679 6.668175 3.884935 4.396241 2.466976 5.379569 5.998311 5.481790 2.797410 1.411160 4.650267 5.961766 7.212429 6.280834 2.445104 0.000000 5.158963 9.813417 4.337120 2.228804 1.407727 3.682909 4.405396 4.355763 5.582885 6.214389 5.531489 4.976045 4.955772 1.395124 2.187487 7.514959 6.288304 5.986692 5.967253 0.000000 8.999916 1.825291 4.146303 6.792924 8.206889 6.113433 4.607074 6.915553 3.832145 2.405546 2.746918 8.213287 6.694536 7.221951 7.457962 1.404942 2.451708 9.160230 7.809715 8.065034 0.000000 9.109850 2.788030 3.740013 6.567725 7.921780 6.066507 4.614114 6.767217 4.246871 2.831743 2.393633 8.146959 6.357224 6.721582 7.342303 2.488231 1.413020 9.027595 7.431357 7.559480 1.419542 0.000000 4.097228 10.641488 5.550508 5.105376 6.988737 4.391896 5.225241 2.857135 6.173577 7.009583 6.650143 2.429261 2.447054 5.231092 6.264772 8.243907 7.567236 1.412775 1.412827 6.423263 8.976783 8.706481 0.000000 2.619821 8.145615 3.382863 2.076375 3.922503 1.106031 2.095869 2.143440 2.726774 4.094855 4.348424 2.670274 3.405070 3.408674 2.617319 5.371453 5.714644 4.056037 4.573539 4.266361 6.497214 6.667529 4.834508 0.000000 5.046823 5.845107 3.357704 4.122945 5.812988 3.024890 2.200704 4.019673 1.088408 2.280573 3.360353 4.866964 4.667934 5.279768 4.581990 3.108749 4.675354 6.046882 5.882594 6.160003 4.452964 5.104762 6.483336 2.698334 0.000000 4.990040 7.574330 2.342881 3.546855 5.652424 2.783364 2.680433 2.168962 3.725095 4.076703 3.356322 3.411631 1.093933 3.562025 4.933144 5.329248 4.151439 3.917816 2.174858 4.950553 5.826224 5.364496 3.437698 3.741959 4.510206 0.000000 4.903728 8.934491 3.039559 2.184532 3.370731 2.895712 3.445425 2.983677 4.808469 5.299076 4.382836 3.927433 3.019501 1.085543 3.286268 6.661889 5.085830 4.710909 3.971262 2.270924 7.115958 6.475009 4.723819 3.892882 5.582496 2.891161 0.000000 3.710252 9.172015 4.567377 2.185545 2.168216 2.867383 3.675611 4.095511 4.270530 5.391843 5.502498 4.434951 5.321710 3.291158 1.087664 6.568359 6.702716 5.794433 6.503390 3.247339 7.578217 7.662157 6.704443 2.481326 4.268447 5.530799 4.279607 0.000000 8.098270 2.919286 4.522138 6.555654 8.040581 5.650534 4.277154 6.554729 3.020677 2.201103 3.457760 7.640396 6.687850 7.375745 7.045842 1.092862 3.992545 8.674215 7.836612 8.215295 2.180286 3.474334 8.759112 5.661931 3.096967 6.096960 7.480959 6.864930 0.000000 8.386632 4.979211 2.821383 5.520579 6.802249 5.316417 4.158685 5.824562 4.481808 3.487616 2.186356 7.237173 5.232634 5.264313 6.454588 3.992741 1.092877 8.021049 6.247659 6.114189 3.452142 2.191221 7.585093 6.193038 5.546348 4.165790 4.812268 7.057756 5.085393 0.000000 2.874317 11.819064 6.660314 5.318798 6.871951 4.738422 5.940498 3.460133 6.795424 7.940949 7.834647 2.171796 3.917346 5.736767 6.100427 9.203271 8.960664 1.093587 3.442969 6.661356 10.159537 10.080127 2.186767 4.741621 6.812666 5.011266 5.611992 6.300338 9.548804 9.104538 0.000000 5.723496 9.527851 4.836701 5.479909 7.469424 4.758487 5.038425 3.453178 5.967716 6.363750 5.719770 3.892179 2.173339 5.318792 6.839513 7.482967 6.305269 3.438500 1.094791 6.639335 7.911826 7.416555 2.178876 5.525828 6.562239 2.500836 4.487699 7.440688 8.169639 6.162794 4.352153 0.000000 6.091135 10.481023 5.110203 3.293312 2.178358 4.716286 5.368345 5.265812 6.556478 7.065419 6.252790 5.854264 5.710001 2.238402 3.219033 8.328946 6.835529 6.737938 6.609678 1.087404 8.753564 8.119816 7.077458 5.345002 7.188738 5.654434 2.798261 4.239856 9.085257 6.511740 7.384390 7.183529 0.000000 10.137391 2.894196 4.667115 7.495806 8.748477 7.072680 5.650393 7.720387 5.338654 3.924480 3.397338 9.113870 7.206924 7.520049 8.268495 3.463122 2.180019 9.940948 8.205612 8.306427 2.179818 1.093281 9.529383 7.720102 6.194722 6.169014 7.209152 8.639232 4.355506 2.535126 11.008812 8.081376 8.768109 0.000000 4.945699 11.501551 6.556988 6.163949 7.972060 5.486725 6.292130 3.952032 7.207678 7.996201 7.614613 3.421378 3.442835 6.204910 7.303656 9.187457 8.456944 2.172460 2.184274 7.356814 9.875393 9.575866 1.094910 5.906306 7.502243 4.347150 5.638724 7.749239 9.696585 8.424465 2.515227 2.520185 7.936422 10.352559 0.000000 0.3825049 0.1114344 0.1011599 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= 253 253 255 255 256 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 73670 LenC2= 12221 LenP2D= 38427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.06D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 251 252 253 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1796.22305669440 -1796.24568956841 -0.022632874012 -1796.45564043318 -0.209950864772 -1796.47899651442 -0.023356081232 -1796.56415030707 -0.085153792651 -1796.56809353906 -0.003943231989 -1796.56847844468 -0.000384905628 -1796.56853946947 -0.000061024788 -1796.56855079049 -0.000011321017 -1796.56869452836 -0.000143737874 -1796.56869477332 -0.000000244956 -1796.56869474094 0.000000032382 -1796.56869516689 -0.000000425954 -1796.56869518626 -0.000000019370 -1796.56869518727 -0.000000001006 -1796.56869518736 -0.000000000089 -1796.56869518742 -0.000000000066 -1796.56869519 17 1.791760005199e+03 -8.319039154726e+03 2.683993787447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47878461e-01 2.15602172e+00 3.51870454e-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 17 17 8 7 7 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 -0.013122452 -0.023904619 -0.031822171 0.042148021 0.011439403 -0.008347164 -0.010809802 -0.019283575 0.037971932 0.034300636 0.099172678 -0.037844906 -0.009976022 -0.043299877 0.001754795 -0.028927316 -0.011411558 -0.019297017 -0.011379719 0.012074990 -0.014727433 0.056822795 -0.052750292 -0.018372097 -0.015167564 0.006324584 -0.017733721 0.019542342 0.009141466 -0.009252881 0.023415251 -0.010234881 0.025297229 -0.018222964 0.029217703 0.016941117 -0.001886374 0.025216237 0.025326937 -0.014384804 -0.006800954 0.047755718 0.008177205 -0.020739678 -0.040326903 0.003526881 0.004771128 -0.007596394 -0.002713091 -0.000830273 0.000232035 -0.015525993 0.005847576 -0.003869866 0.005512214 0.009420480 0.013082169 -0.014939964 -0.025756545 0.033594638 -0.035970543 -0.002139128 -0.007245475 0.004372941 -0.009183217 0.018343573 -0.004909878 0.006948355 0.003680317 -0.004185660 0.001988112 -0.005951306 -0.001367308 0.001741297 -0.004212235 0.007084043 -0.005125049 -0.002003517 0.000291106 0.003019281 -0.000825369 0.001194093 0.002088597 -0.003560288 0.002978387 0.002703811 -0.004065909 -0.001266026 -0.003363442 0.005154884 -0.004444256 -0.000717576 -0.003548974 0.001621663 0.003880903 0.004844127 -0.002166262 -0.003506562 0.003690872 0.004549607 -0.000107931 0.001593968 -0.004171189 0.004158556 0.001339317 0.099172678 0.020261054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1796.60981091340 -1796.60983419857 -0.000023285165 -1796.60983387662 0.000000321949 -1796.60983437079 -0.000000494177 -1796.60983440140 -0.000000030601 -1796.60983440875 -0.000000007354 -1796.60983440921 -0.000000000461 -1796.60983440925 -0.000000000038 -1796.60983440924 0.000000000005 -1796.60983441 9 1.789810787739e+03 -8.231516061779e+03 2.641537887297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97489 1.00965 1.08983 0.93218 1.80024 1.79847 1.78868 0.22752 0.22764 0.22854 0.89099 0.86856 0.74254 0.91288 0.87924 0.70772 0.74383 1.22402 0.97465 1.01024 1.08824 0.92959 1.78330 1.80207 1.80215 0.22884 0.22790 0.22734 0.67556 0.90889 0.91588 0.59597 0.97192 0.94849 1.13238 0.85926 0.95128 0.92131 1.03833 1.24412 1.13750 0.23252 0.45494 0.31335 1.15927 0.83098 0.83750 0.67851 1.10719 0.97512 0.99004 0.39475 0.09745 0.03996 1.15987 0.83029 0.89406 0.76682 0.87551 1.09541 0.92121 0.29501 0.27019 -0.01105 1.17425 0.81390 0.71748 0.79095 0.87567 0.79899 0.95924 0.07820 0.01531 0.21625 1.17447 0.81387 0.77278 0.33642 0.91772 0.84744 0.75032 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0.81427 0.76115 0.50220 0.82996 0.90041 0.87123 0.24818 0.13539 0.10165 1.17449 0.81398 0.74883 0.64858 0.76346 0.83605 0.93301 -0.02426 0.23764 -0.02080 1.17438 0.81412 0.75281 0.53121 0.92620 0.78313 0.90340 0.07699 0.21721 0.01503 1.17443 0.81414 0.75709 0.54267 0.89229 0.85234 0.85625 0.07470 0.18337 0.07955 0.50576 0.23613 0.50987 0.21509 0.51271 0.20850 0.51144 0.21863 0.51247 0.23230 0.51036 0.21515 0.51031 0.22749 0.51097 0.22885 0.51457 0.24856 0.51395 0.23481 0.51036 0.22921 0.51420 0.24545 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 Cl Cl O N N 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 -0.047425 -0.058897 -0.284965 -0.110765 -0.097331 -0.440249 0.479091 0.598729 -0.525191 0.323839 0.171883 -0.348703 -0.366882 -0.142844 -0.195415 -0.390311 -0.343988 -0.235324 -0.236999 -0.338818 -0.110987 -0.194474 -0.226835 0.258105 0.275043 0.278786 0.269933 0.255230 0.274491 0.262199 0.260183 0.236870 0.251240 0.260434 0.240347 0.00000 -6.78334989e-02 2.03768271e+00 5.59642970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1724 5.1793 1.4225 5.3738 -157.5584 -161.9330 -130.5828 -17.7642 -1.2206 0.1127 -7.5337 -11.9082 19.4419 -17.7642 -1.2206 0.1127 -150.2041 72.2603 56.4590 -16.6814 42.3635 59.3250 4.0057 -12.7830 52.9600 -7.5788 -10663.3257 -2876.8135 -1176.5207 -408.4354 8.3124 -337.8612 -84.5018 -109.5552 -33.3223 -2125.0736 -1801.7586 -567.8237 -32.9107 -142.2571 2.4178 0 -1796.6098344 4.856E-9 4.577E-5 -5.6010933,-8.8534772,14.4545704,-13.2072458,-0.907474,0.0837654 C01 [X(C18H12Cl2N2O1)] -0.0678335 2.0376827 0.559643 @ -0.000012283 -0.000021894 -0.000031351 0.000056796 0.000012209 -0.000021402 -0.000069759 -0.000035757 0.000001184 0.000087055 0.000089440 -0.000045592 -0.000108512 0.000107053 -0.000060780 -0.000148933 -0.000039889 0.000047977 0.000072361 -0.000002588 -0.000047412 0.000012946 -0.000001270 -0.000033433 -0.000025137 0.000005454 0.000019594 -0.000022218 0.000007058 0.000054351 0.000108673 0.000038618 -0.000057270 0.000001449 0.000068096 0.000093204 -0.000013834 0.000020416 0.000021477 -0.000099397 -0.000111551 0.000063500 0.000033840 -0.000116969 0.000073486 0.000017639 0.000003864 -0.000023783 -0.000038308 -0.000002455 -0.000016318 0.000009510 -0.000029458 -0.000018474 -0.000004468 -0.000026285 -0.000029241 0.000104773 0.000060043 -0.000021750 -0.000116317 -0.000023447 0.000055121 0.000051500 0.000007321 -0.000026194 0.000011040 0.000004522 0.000019497 0.000013049 0.000005292 0.000001800 -0.000001492 -0.000013882 0.000002442 -0.000015036 0.000005318 -0.000000617 0.000044707 0.000007441 -0.000009004 0.000036889 0.000000715 0.000007384 -0.000008192 -0.000000088 0.000007205 0.000007917 0.000000842 -0.000010093 0.000009231 -0.000004457 0.000006564 0.000000850 -0.000007764 -0.000002178 0.000003510 0.000000838 -0.000008062 -0.000006661 0.000003469 -0.000016134 0.000006811 -0.000010253 0.000004299 331.1113999999998 AuxInfo=1/0/N:19,23,13,18,22,17,20,14,16,9,15,10,21,8,12,11,7,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:35ClClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s7;s9;s3s10;s1s8;s8;s4;s4s5;s10;s11;s12;s13;s5s14;s2s16;s17s21;s18s19;s6;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000065915 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.1113999999998 0 1 AuxInfo=1/0/N:19,23,13,18,22,17,20,14,16,9,15,10,21,8,12,11,7,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:35ClClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s7;s9;s3s10;s1s8;s8;s4;s4s5;s10;s11;s12;s13;s5s14;s2s16;s17s21;s18s19;s6;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28479.inp" -scrdir="/scratch/" chk=000065915-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 000065915 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 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| 0.000161 0.000057 0.109849 0.029025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.602066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.5576167287 270 624 270 88 88 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 35 35 35 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 0 331.1113999999998 AuxInfo=1/0/N:19,23,13,18,22,17,20,14,16,9,15,10,21,8,12,11,7,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:35ClClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s7;s9;s3s10;s1s8;s8;s4;s4s5;s10;s11;s12;s13;s5s14;s2s16;s17s21;s18s19;s6;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.645072 0.000000 5.603125 5.971100 0.000000 3.547307 8.562036 2.980947 0.000000 4.836828 9.887679 4.771269 2.267548 0.000000 3.131977 7.858921 2.506706 1.487865 3.695542 0.000000 4.515224 6.358136 1.424779 2.478644 4.480558 1.506532 0.000000 2.822294 8.661855 3.221560 2.493307 4.658895 1.535065 2.562801 0.000000 5.233473 5.429631 2.310420 3.659962 5.447132 2.633475 1.380402 3.652230 0.000000 6.602951 4.091869 2.321249 4.601660 6.248458 3.772431 2.282666 4.677678 1.453270 0.000000 6.748331 4.571830 1.411275 4.248262 5.860955 3.678853 2.262179 4.441088 2.302522 1.425932 0.000000 1.831932 9.918201 4.623267 3.284985 5.129037 2.566745 3.818387 1.416624 4.751900 5.923429 5.822949 0.000000 4.123368 8.432144 3.114851 3.425885 5.568737 2.586433 3.009420 1.419246 4.083605 4.743838 4.235516 2.418899 0.000000 4.495558 9.024064 3.224494 1.402942 2.304062 2.590240 3.318985 3.099358 4.623043 5.273839 4.549574 3.924483 3.580186 0.000000 3.845851 9.141320 4.056661 1.397168 1.344935 2.566839 3.438729 3.703390 4.328277 5.315336 5.142796 4.196827 4.783429 2.251369 0.000000 7.870624 2.785351 3.648426 5.978624 7.493060 5.157444 3.686749 6.037199 2.649445 1.417457 2.451070 7.242903 6.037055 6.642697 6.585867 0.000000 8.060211 4.113899 2.507708 5.369574 6.776495 4.970309 3.627211 5.612823 3.657308 2.496246 1.400934 7.021441 5.170055 5.396159 6.250200 2.899913 0.000000 2.773416 10.842186 5.625999 4.545958 6.303362 3.877903 4.995435 2.477964 5.911835 6.981191 6.799193 1.406972 2.823887 4.927060 5.499707 8.260778 7.893088 0.000000 4.628729 9.484784 4.450885 4.645679 6.668176 3.884935 4.396240 2.466976 5.379569 5.998310 5.481789 2.797409 1.411160 4.650267 5.961766 7.212429 6.280834 2.445105 0.000000 5.158962 9.813417 4.337120 2.228805 1.407726 3.682909 4.405395 4.355762 5.582885 6.214389 5.531488 4.976044 4.955772 1.395124 2.187486 7.514959 6.288305 5.986692 5.967254 0.000000 8.999916 1.825290 4.146303 6.792924 8.206889 6.113433 4.607075 6.915553 3.832146 2.405547 2.746918 8.213287 6.694537 7.221952 7.457963 1.404942 2.451707 9.160231 7.809715 8.065034 0.000000 9.109849 2.788030 3.740012 6.567725 7.921780 6.066507 4.614114 6.767217 4.246871 2.831743 2.393633 8.146959 6.357224 6.721582 7.342303 2.488232 1.413019 9.027595 7.431356 7.559480 1.419542 0.000000 4.097227 10.641487 5.550507 5.105376 6.988737 4.391895 5.225241 2.857135 6.173577 7.009582 6.650142 2.429261 2.447053 5.231091 6.264771 8.243907 7.567235 1.412775 1.412826 6.423263 8.976783 8.706480 0.000000 2.619821 8.145614 3.382863 2.076375 3.922503 1.106031 2.095869 2.143440 2.726774 4.094855 4.348424 2.670274 3.405070 3.408674 2.617319 5.371454 5.714645 4.056037 4.573539 4.266362 6.497214 6.667529 4.834508 0.000000 5.046822 5.845107 3.357704 4.122944 5.812987 3.024890 2.200704 4.019672 1.088407 2.280573 3.360354 4.866963 4.667934 5.279767 4.581990 3.108750 4.675354 6.046882 5.882594 6.160003 4.452965 5.104763 6.483336 2.698333 0.000000 4.990040 7.574329 2.342881 3.546855 5.652424 2.783364 2.680433 2.168962 3.725095 4.076702 3.356321 3.411630 1.093934 3.562026 4.933144 5.329248 4.151439 3.917816 2.174858 4.950554 5.826224 5.364496 3.437698 3.741959 4.510206 0.000000 4.903727 8.934491 3.039559 2.184532 3.370731 2.895711 3.445425 2.983676 4.808469 5.299075 4.382835 3.927432 3.019500 1.085544 3.286268 6.661889 5.085830 4.710908 3.971262 2.270925 7.115958 6.475008 4.723818 3.892882 5.582495 2.891161 0.000000 3.710252 9.172015 4.567377 2.185544 2.168216 2.867383 3.675611 4.095511 4.270530 5.391843 5.502498 4.434951 5.321710 3.291157 1.087664 6.568359 6.702717 5.794433 6.503390 3.247338 7.578218 7.662156 6.704443 2.481326 4.268446 5.530799 4.279607 0.000000 8.098270 2.919286 4.522138 6.555654 8.040582 5.650534 4.277155 6.554730 3.020677 2.201103 3.457761 7.640397 6.687851 7.375746 7.045843 1.092862 3.992545 8.674216 7.836613 8.215296 2.180286 3.474335 8.759113 5.661931 3.096968 6.096960 7.480960 6.864931 0.000000 8.386631 4.979210 2.821382 5.520578 6.802248 5.316416 4.158684 5.824561 4.481808 3.487616 2.186355 7.237172 5.232634 5.264312 6.454588 3.992741 1.092877 8.021049 6.247659 6.114189 3.452141 2.191221 7.585093 6.193037 5.546348 4.165790 4.812268 7.057755 5.085393 0.000000 2.874317 11.819063 6.660314 5.318798 6.871951 4.738421 5.940498 3.460133 6.795424 7.940949 7.834646 2.171797 3.917345 5.736767 6.100427 9.203271 8.960664 1.093586 3.442968 6.661356 10.159537 10.080126 2.186767 4.741621 6.812665 5.011265 5.611991 6.300339 9.548804 9.104537 0.000000 5.723495 9.527850 4.836701 5.479909 7.469424 4.758486 5.038425 3.453178 5.967716 6.363749 5.719770 3.892179 2.173339 5.318791 6.839512 7.482967 6.305270 3.438500 1.094791 6.639335 7.911826 7.416555 2.178875 5.525828 6.562239 2.500835 4.487698 7.440688 8.169639 6.162794 4.352152 0.000000 6.091135 10.481024 5.110204 3.293313 2.178358 4.716287 5.368345 5.265812 6.556479 7.065420 6.252790 5.854264 5.710002 2.238402 3.219033 8.328947 6.835530 6.737938 6.609678 1.087405 8.753564 8.119816 7.077458 5.345003 7.188739 5.654435 2.798262 4.239857 9.085258 6.511740 7.384390 7.183529 0.000000 10.137390 2.894197 4.667115 7.495806 8.748477 7.072680 5.650394 7.720387 5.338655 3.924481 3.397338 9.113869 7.206924 7.520049 8.268496 3.463122 2.180019 9.940948 8.205612 8.306428 2.179818 1.093281 9.529383 7.720103 6.194722 6.169014 7.209152 8.639232 4.355506 2.535126 11.008812 8.081376 8.768109 0.000000 4.945698 11.501550 6.556988 6.163949 7.972060 5.486725 6.292130 3.952033 7.207679 7.996201 7.614612 3.421378 3.442834 6.204909 7.303656 9.187458 8.456944 2.172459 2.184274 7.356814 9.875393 9.575866 1.094910 5.906306 7.502243 4.347150 5.638723 7.749239 9.696586 8.424464 2.515226 2.520185 7.936422 10.352559 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:19,23,13,18,22,17,20,14,16,9,15,10,21,8,12,11,7,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2/rA:35ClClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s3s6;s6;s7;s9;s3s10;s1s8;s8;s4;s4s5;s10;s11;s12;s13;s5s14;s2s16;s17s21;s18s19;s6;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3825050 0.1114344 0.1011599 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= 14535 NPrTT= 73670 LenC2= 12221 LenP2D= 38427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.06D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 251 253 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1796.30494966832 -1796.28256200074 0.022387667575 -1796.48288291003 -0.200320909283 -1796.52231908998 -0.039436179953 -1796.60450868835 -0.082189598366 -1796.60893309962 -0.004424411271 -1796.60958922124 -0.000656121619 -1796.60965546459 -0.000066243358 -1796.60967631290 -0.000020848308 -1796.60985452773 -0.000178214832 -1796.60985475054 -0.000000222811 -1796.60985482071 -0.000000070169 -1796.60985528113 -0.000000460412 -1796.60985531447 -0.000000033347 -1796.60985531711 -0.000000002637 -1796.60985531732 -0.000000000207 -1796.60985531737 -0.000000000056 -1796.60985531732 0.000000000053 -1796.60985532 18 1.789810812977e+03 -8.231516432989e+03 2.641538147965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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=679211161. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.79D+02 1.53D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.36D+02 1.64D+00. 105 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 7.88D-01 1.56D-01. 105 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 8.46D-04 3.91D-03. 94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.86D-07 6.78D-05. 25 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.31D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 6.08D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.753 4.630 182.314 -8.267 -14.549 197.971 509.094 19.878 317.717 -27.852 -41.828 437.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3837.900S 2017-05-31T04:42:22.000+02:00 -100.72144 -100.70999 -18.84925 -14.06248 -13.98215 -9.99464 -9.99233 -9.98757 -9.98448 -9.98012 -9.95508 -9.94704 -9.94548 -9.93951 -9.93805 -9.93790 -9.93703 -9.93609 -9.93536 -9.93397 -9.93199 -9.92803 -9.91084 -9.20042 -9.18902 -7.02603 -7.01486 -7.01254 -7.01219 -7.00096 -7.00070 -1.03793 -0.93742 -0.83910 -0.82389 -0.81437 -0.77855 -0.77767 -0.75855 -0.73255 -0.69982 -0.69027 -0.68769 -0.67860 -0.64977 -0.59360 -0.57426 -0.56804 -0.56157 -0.55081 -0.53879 -0.52198 -0.49893 -0.49270 -0.48480 -0.45849 -0.45039 -0.44225 -0.42974 -0.42726 -0.41937 -0.41170 -0.40455 -0.40066 -0.39838 -0.39097 -0.38300 -0.36974 -0.36449 -0.36313 -0.35829 -0.35530 -0.35183 -0.34218 -0.33415 -0.32666 -0.30741 -0.29276 -0.28927 -0.28611 -0.27653 -0.25883 -0.24316 -0.23885 -0.22688 -0.22430 -0.20815 -0.20310 -0.08521 -0.06948 -0.06459 -0.05084 -0.03548 -0.02443 -0.02025 -0.01033 0.02031 0.03857 0.06291 0.07580 0.08298 0.08495 0.09724 0.10182 0.10752 0.11212 0.11815 0.11948 0.12733 0.12952 0.13077 0.13627 0.14158 0.15259 0.15924 0.16632 0.17232 0.18626 0.18870 0.19536 0.20449 0.20926 0.21164 0.22068 0.23970 0.24733 0.25261 0.25848 0.26426 0.26797 0.27334 0.27742 0.28015 0.29285 0.30203 0.30872 0.31798 0.32007 0.32250 0.32721 0.33146 0.33530 0.33782 0.34137 0.34488 0.34850 0.35209 0.35780 0.35968 0.36018 0.37120 0.37524 0.37790 0.38256 0.38647 0.38857 0.39485 0.39979 0.40150 0.41200 0.41627 0.42710 0.43840 0.44273 0.45211 0.45550 0.46002 0.46858 0.48553 0.49455 0.50009 0.50950 0.51393 0.52448 0.52793 0.55206 0.55431 0.57301 0.58501 0.59155 0.59802 0.60809 0.61454 0.62347 0.62690 0.63827 0.65566 0.65827 0.66911 0.68000 0.68649 0.70456 0.70569 0.71938 0.73638 0.73879 0.75304 0.76965 0.78282 0.79058 0.80358 0.81392 0.84014 0.85634 0.86395 0.89312 0.90426 0.90752 0.91645 0.92532 0.93543 0.94780 0.96951 0.97704 0.98906 1.00270 1.02263 1.04547 1.06919 1.08992 1.10514 1.11773 1.12248 1.14571 1.16027 1.16645 1.19163 1.21978 1.25945 1.27501 1.28664 1.31983 1.35821 1.38171 1.40686 1.47376 1.48748 1.51786 1.77814 5.86802 5.87183 5.89840 5.90191 5.90293 5.92971 8.80957 8.85361 22.24688 22.32812 22.41068 22.44824 22.47186 22.48253 22.51823 22.54427 22.55183 22.60361 22.63497 22.65123 22.65884 22.66317 22.67324 22.71427 22.75497 22.76035 31.46624 31.51858 41.52546 217.71280 217.76312 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 Cl Cl O N N 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 -0.047395 -0.058876 -0.285021 -0.110874 -0.097297 -0.440122 0.479168 0.598839 -0.525192 0.323744 0.171878 -0.348717 -0.366972 -0.142798 -0.195530 -0.390244 -0.343935 -0.235306 -0.236987 -0.338775 -0.111040 -0.194462 -0.226874 0.258045 0.275065 0.278786 0.269929 0.255270 0.274464 0.262179 0.260178 0.236859 0.251229 0.260422 0.240367 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 23 Cl Cl O N N C C C C C C C C C C C C C C C C C C -0.047395 -0.058876 -0.285021 -0.110874 -0.097297 -0.182078 0.479168 0.598839 -0.250127 0.323744 0.171878 -0.348717 -0.088187 0.127131 0.059740 -0.115781 -0.081756 0.024873 -0.000128 -0.087547 -0.111040 0.065960 0.013492 0.00000 1.61362487e-02 -2.07734616e+00 3.92934923e-01 3.01752845e+02 4.62988938e+00 1.82314110e+02 -8.26710816e+00 -1.45493109e+01 1.97971454e+02 -9.7980 -5.1040 -0.0012 -0.0008 0.0011 4.1903 9.8683 22.4254 28.4553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5858 22.3088 28.3759 42.5206 55.1279 66.8321 98.9299 135.3800 149.3786 172.6063 190.1343 229.8956 248.7378 272.4420 294.9215 303.3278 338.6775 371.9286 387.9131 406.7160 431.8794 446.1375 461.2719 520.9430 567.8669 579.0547 600.0862 617.3279 647.0593 650.9494 671.5423 693.1163 709.7196 724.5545 733.9125 747.1717 759.2231 767.5645 796.9277 803.6704 819.9709 831.8487 843.5791 850.7004 875.6016 877.9265 881.9782 890.7726 912.0577 939.1563 960.4839 994.3287 1000.5104 1015.4132 1040.3137 1050.9177 1051.3591 1106.3286 1106.9737 1123.1027 1141.9144 1162.6170 1175.0046 1189.1020 1204.0444 1219.2186 1239.0146 1252.4605 1254.2023 1257.3954 1284.1736 1312.5020 1331.6046 1373.8987 1380.6147 1396.4985 1426.4798 1434.4629 1442.6313 1443.7432 1462.1245 1474.1878 1576.0716 1580.9297 1595.8895 1603.6151 1620.6499 3027.3810 3140.6733 3155.1203 3167.2343 3167.6818 3175.4066 3178.3474 3185.5852 3224.2053 3228.3003 3232.3786 3262.5953 5.8067 8.6296 5.7936 4.7945 6.4983 6.3874 8.2754 5.4366 15.3059 7.2339 8.2521 6.2079 5.2022 5.7798 5.5396 5.9596 7.4530 8.1826 7.3553 8.7031 3.2338 3.6188 4.2926 4.0622 5.9117 4.3447 5.5408 3.5739 4.4265 3.7585 8.3628 5.4652 4.4940 1.3187 3.8624 4.7035 1.3804 1.4737 2.8024 1.4371 2.4559 2.5615 1.5176 3.0459 3.6794 1.9807 1.5185 3.3544 7.1766 1.3340 1.3889 1.4086 3.6946 6.7401 2.1870 1.8115 1.9451 1.8476 1.9578 1.8854 1.3655 1.9170 1.1312 1.8651 1.9030 2.5906 4.4223 1.9429 2.5328 1.4847 1.6199 1.6434 3.6890 3.4939 2.7212 6.4549 2.2070 2.8576 4.4056 2.8397 2.4468 4.1261 6.0912 7.4506 7.6689 6.9608 8.5563 1.0832 1.0862 1.0907 1.0891 1.0950 1.0937 1.0999 1.0979 1.0989 1.0926 1.0973 1.1077 0.0003 0.0025 0.0027 0.0051 0.0116 0.0168 0.0477 0.0587 0.2012 0.1270 0.1758 0.1933 0.1896 0.2528 0.2839 0.3231 0.5037 0.6669 0.6521 0.8482 0.3554 0.4244 0.5381 0.6495 1.1232 0.8583 1.1756 0.8025 1.0919 0.9383 2.2220 1.5469 1.3337 0.4079 1.2257 1.5471 0.4688 0.5116 1.0486 0.5469 0.9729 1.0443 0.6363 1.2987 1.6620 0.8994 0.6960 1.5682 3.5174 0.6932 0.7549 0.8205 2.1790 4.0945 1.3946 1.1788 1.2667 1.3324 1.4135 1.4011 1.0491 1.5267 0.9201 1.5538 1.6255 2.2689 3.9999 1.7957 2.3474 1.3831 1.5740 1.6680 3.8540 3.8857 3.0561 7.4169 2.6459 3.4645 5.4021 3.4874 3.0819 5.2832 8.9147 10.9715 11.5076 10.5465 13.2408 5.8492 6.3124 6.3970 6.4371 6.4736 6.4975 6.5466 6.5643 6.7304 6.7088 6.7552 6.9471 0.8857 0.3559 1.9757 0.1690 0.1678 0.5286 0.3249 0.1277 1.4856 0.1974 2.6765 2.0927 4.5528 0.4532 1.2509 1.3815 0.9691 2.7195 4.5725 5.7054 6.1930 2.6383 18.8307 1.1135 0.1810 4.3468 3.5938 9.3588 4.8657 21.9602 34.7880 24.2571 14.8426 20.5064 1.7791 15.4977 80.6062 67.2484 9.3069 47.4421 13.0385 26.5700 0.4742 12.4607 15.4074 6.5907 33.0620 40.3596 15.0787 0.9195 1.3009 0.4525 22.8337 39.2592 11.0079 59.3044 14.7128 13.5274 19.7392 6.8441 36.5187 45.6036 0.8421 1.5129 54.5215 20.3143 39.6060 16.6015 10.3495 7.1553 5.9046 1.9811 2.7516 13.7417 11.5248 16.9030 28.4470 40.6999 7.6714 75.4075 34.1587 7.4511 12.3065 8.7192 16.1011 3.2087 10.9685 6.9182 2.2993 6.1466 0.1709 4.4883 0.5000 13.5462 1.2924 3.3362 5.1399 0.2162 1.5370 17 17 8 7 7 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 0.11 0.11 0.15 -0.01 0.00 0.05 0.01 0.05 -0.03 0.01 -0.04 -0.05 -0.19 0.02 -0.05 0.00 -0.04 -0.04 0.00 -0.02 -0.03 -0.01 -0.04 -0.03 -0.01 -0.07 -0.01 -0.01 -0.03 0.00 0.00 0.05 -0.01 0.04 0.02 0.05 -0.07 -0.10 -0.10 0.21 -0.09 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