Gaussian 09 GINC-KIMIK2035 CBGUSER 000275498 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:7,17,16,15,14,13,10,6,4,9,12,11,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s1s2s6;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s4;s4;s6;s6;s7;s7;s7;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15149.inp" -scrdir="/scratch/" chk=000275498.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275498 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 3 8 8 4 5 7 6 18 19 9 10 8 20 21 22 23 24 11 25 13 26 12 14 13 15 27 16 28 17 29 17 30 31 1.4782 1.3873 1.2003 1.5547 1.5176 1.5216 1.5286 1.1061 1.1037 1.3767 1.4278 1.5108 1.1079 1.1073 1.097 1.1013 1.095 1.4295 1.0887 1.3714 1.0947 1.4193 1.4322 1.4306 1.4317 1.0897 1.3719 1.0886 1.372 1.0891 1.4265 1.0889 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 9 4 4 4 8 8 20 3 3 3 22 22 23 1 1 2 5 5 11 5 5 13 9 9 12 11 11 13 10 10 12 11 11 16 12 12 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 8 4 5 7 5 7 7 6 18 19 18 19 19 9 10 10 8 20 21 20 21 21 22 23 24 23 24 24 2 6 6 11 25 25 13 26 26 12 14 14 13 15 15 12 27 27 16 28 28 17 29 29 17 30 30 16 31 31 112.035 105.4929 107.1407 104.7979 112.796 113.8958 111.927 106.2889 111.0111 111.1222 110.9906 111.632 105.8844 120.1848 119.6567 120.1533 105.7685 112.4273 112.5712 110.2699 110.2515 105.6214 111.6299 110.413 112.2042 106.3905 108.4924 107.453 118.924 110.329 130.7468 120.4731 121.1854 118.3413 120.4045 118.395 121.2003 119.2984 121.5265 119.1751 119.0486 119.198 121.7534 120.6207 120.6485 118.7307 120.3845 118.713 120.9025 120.4014 118.6281 120.9704 120.4322 120.9184 118.6494 120.4088 120.9183 118.6729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 1 1 1 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 10 10 3 3 9 9 4 4 20 20 21 21 5 5 25 25 5 5 26 26 9 9 14 14 9 9 12 12 11 11 15 15 11 11 13 13 11 11 28 28 12 12 29 29 14 14 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 5 7 2 6 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 11 25 11 25 13 26 13 26 1 2 1 2 1 2 12 14 12 14 12 27 12 27 13 15 13 15 16 28 16 28 10 27 10 27 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -1.7712 -122.1849 118.7591 -179.8899 -0.0277 2.8086 -117.9891 124.4504 119.4396 -1.3581 -118.9186 -111.5659 127.6363 10.0758 175.6394 -5.1864 59.9914 -120.8344 -70.0126 109.1616 -61.2262 56.9035 176.742 53.5597 171.6894 -68.4721 -177.0078 -58.8781 60.9604 -2.8189 -123.2161 117.6379 117.992 -2.4051 -121.5512 -124.1348 115.4681 -3.6779 179.5801 -0.2576 0.41 -179.4277 -179.6024 0.2295 -0.4278 179.404 1.8475 -178.3117 123.6428 -56.5164 -120.1109 59.7299 -0.1165 179.8758 179.7257 -0.2819 0.1445 -179.955 -179.6825 0.218 -0.1628 179.9245 179.8447 -0.0681 -179.939 0.098 0.0534 -179.9096 0.1469 -179.7555 -179.9427 0.1549 0.0356 -179.981 -179.8747 0.1087 -0.005 -179.9873 179.9572 -0.0251 0.013 179.9921 -179.9699 0.0091 -0.0288 179.9917 179.9539 -0.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7736 LenP2D= 25985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.35D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00293 0.00440 0.00510 0.01634 0.01688 0.01726 0.01757 0.01921 0.01940 0.01977 0.02002 0.02071 0.02098 0.02153 0.02176 0.02219 0.02278 0.02375 0.02472 0.03425 0.04423 0.04893 0.05391 0.05624 0.05743 0.05812 0.06008 0.06863 0.08282 0.08791 0.09788 0.10984 0.13480 0.14739 0.15892 0.15980 0.16000 0.16000 0.16000 0.16003 0.16067 0.16128 0.16207 0.18919 0.21994 0.22169 0.22270 0.22551 0.23636 0.24073 0.24404 0.24742 0.25047 0.27082 0.28521 0.29722 0.30003 0.30624 0.32786 0.32863 0.33008 0.33393 0.33521 0.33983 0.34056 0.34329 0.34835 0.34900 0.34934 0.34957 0.34967 0.35107 0.35348 0.36512 0.38639 0.39131 0.39348 0.39980 0.41316 0.42438 0.43009 0.48340 0.48659 0.49753 0.51428 0.99795 RFO step: Lambda=-4.16067066D-10. 1 2 0.00034447 0.00000005 0.00000003 0.00000000 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 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 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 2.86152 2.66983 2.34401 2.95499 2.88737 2.91910 2.91466 2.08502 2.08334 2.64549 2.71116 2.89743 2.08081 2.08980 2.08867 2.08409 2.08669 2.70747 2.07501 2.63662 2.06578 2.73826 2.71199 2.70861 2.71053 2.07230 2.63917 2.07283 2.63906 2.07234 2.70695 2.07027 2.07022 1.93023 1.80496 1.88353 1.86090 1.99472 1.96644 1.94113 1.81698 1.91023 1.94512 1.92540 1.97332 1.89180 2.09392 2.10490 2.08357 1.82276 1.99276 1.96709 1.91712 1.88808 1.87350 1.94013 1.91894 1.92412 1.89213 1.89828 1.88916 2.12744 1.90485 2.25088 2.11848 2.10188 2.06283 2.10264 2.07025 2.11011 2.07707 2.13087 2.07524 2.06932 2.07859 2.13527 2.11527 2.09299 2.07492 2.10737 2.07681 2.09900 2.10720 2.07479 2.10120 2.10000 2.09732 2.08586 2.09797 2.09868 2.08654 -0.34236 -2.46184 1.73445 -3.08452 0.05048 0.48996 -1.56832 2.62252 2.53274 0.47446 -1.61788 -1.51243 2.71247 0.62013 2.85019 -0.33441 0.85315 -2.33145 -1.39764 1.70095 -1.10975 0.98553 3.06700 0.85852 2.95381 -1.24791 3.12428 -1.06363 1.01784 -0.46429 -2.55843 1.58106 1.58350 -0.51063 -2.65432 -2.57813 1.61092 -0.53278 3.10071 -0.04124 0.00160 -3.14036 -3.10361 0.05776 -0.00477 -3.12658 0.26824 -2.88055 2.41245 -0.73634 -1.83085 1.30354 0.00031 -3.14144 -3.14093 0.00051 0.00603 -3.13337 3.12739 -0.01201 0.00084 3.14044 -3.14061 -0.00100 -3.14130 0.00077 0.00014 -3.14097 -0.00402 3.13540 3.13962 -0.00414 0.00128 -3.14015 3.14081 -0.00062 0.00048 -3.14107 3.14158 0.00003 -0.00068 3.14130 3.14075 -0.00046 -0.00021 3.14100 3.14134 -0.00063 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00004 -0.00006 -0.00004 0.00002 0.00003 0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 0.00004 0.00005 0.00005 -0.00048 -0.00054 -0.00048 -0.00054 -0.00051 -0.00057 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00005 0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00009 -0.00007 -0.00003 -0.00001 0.00007 0.00009 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 2.86158 2.66983 2.34401 2.95497 2.88736 2.91910 2.91465 2.08502 2.08334 2.64548 2.71117 2.89743 2.08081 2.08980 2.08867 2.08409 2.08669 2.70747 2.07500 2.63661 2.06579 2.73825 2.71199 2.70862 2.71053 2.07230 2.63916 2.07283 2.63906 2.07234 2.70696 2.07027 2.07022 1.93021 1.80495 1.88350 1.86089 1.99475 1.96644 1.94113 1.81698 1.91022 1.94512 1.92540 1.97333 1.89181 2.09395 2.10486 2.08358 1.82277 1.99276 1.96710 1.91711 1.88808 1.87350 1.94014 1.91894 1.92412 1.89212 1.89828 1.88916 2.12744 1.90485 2.25088 2.11847 2.10188 2.06283 2.10264 2.07025 2.11012 2.07707 2.13087 2.07524 2.06933 2.07859 2.13527 2.11527 2.09300 2.07492 2.10737 2.07681 2.09900 2.10720 2.07478 2.10121 2.10000 2.09733 2.08586 2.09797 2.09868 2.08653 -0.34240 -2.46191 1.73442 -3.08450 0.05052 0.48999 -1.56828 2.62256 2.53275 0.47448 -1.61786 -1.51239 2.71252 0.62018 2.84971 -0.33495 0.85267 -2.33199 -1.39815 1.70038 -1.10975 0.98553 3.06699 0.85852 2.95380 -1.24792 3.12432 -1.06358 1.01788 -0.46431 -2.55844 1.58106 1.58348 -0.51066 -2.65434 -2.57815 1.61090 -0.53279 3.10062 -0.04131 0.00157 -3.14037 -3.10354 0.05785 -0.00475 -3.12655 0.26823 -2.88054 2.41243 -0.73634 -1.83088 1.30354 0.00034 -3.14142 -3.14092 0.00051 0.00603 -3.13335 3.12737 -0.01202 0.00082 3.14043 -3.14061 -0.00100 -3.14129 0.00077 0.00014 -3.14099 -0.00402 3.13538 3.13962 -0.00416 0.00129 -3.14015 3.14082 -0.00062 0.00047 -3.14108 3.14159 0.00004 -0.00069 3.14129 3.14074 -0.00046 -0.00020 3.14101 3.14135 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001255 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.201050e-09 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 3 8 8 4 5 7 6 18 19 9 10 8 20 21 22 23 24 11 25 13 26 12 14 13 15 27 16 28 17 29 17 30 31 1.5143 1.4128 1.2404 1.5637 1.5279 1.5447 1.5424 1.1033 1.1025 1.3999 1.4347 1.5333 1.1011 1.1059 1.1053 1.1029 1.1042 1.4327 1.098 1.3952 1.0932 1.449 1.4351 1.4333 1.4343 1.0966 1.3966 1.0969 1.3965 1.0966 1.4325 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 6 6 18 3 3 9 4 4 4 8 8 20 3 3 3 22 22 23 1 1 2 5 5 11 5 5 13 9 9 12 11 11 13 10 10 12 11 11 16 12 12 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 8 4 5 7 5 7 7 6 18 19 18 19 19 9 10 10 8 20 21 20 21 21 22 23 24 23 24 24 2 6 6 11 25 25 13 26 26 12 14 14 13 15 15 12 27 27 16 28 28 17 29 29 17 30 30 16 31 31 110.5941 103.4165 107.9181 106.6214 114.289 112.6685 111.2187 104.1052 109.4481 111.447 110.3176 113.0629 108.3923 119.9727 120.6019 119.38 104.4362 114.177 112.7061 109.8426 108.1793 107.3438 111.1614 109.947 110.2441 108.4109 108.7633 108.2411 121.8932 109.1396 128.9658 121.3799 120.429 118.1912 120.4727 118.6168 120.9007 119.0072 122.0901 118.9026 118.5635 119.0944 122.342 121.196 119.9196 118.8843 120.7434 118.9927 120.2639 120.7335 118.8764 120.39 120.3212 120.1676 119.5112 120.2048 120.2455 119.5498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 1 1 1 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 10 10 3 3 9 9 4 4 20 20 21 21 5 5 25 25 5 5 26 26 9 9 14 14 9 9 12 12 11 11 15 15 11 11 13 13 11 11 28 28 12 12 29 29 14 14 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 5 7 2 6 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 11 25 11 25 13 26 13 26 1 2 1 2 1 2 12 14 12 14 12 27 12 27 13 15 13 15 16 28 16 28 10 27 10 27 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -19.6159 -141.0531 99.3768 -176.7298 2.8926 28.0728 -89.8582 150.2596 145.1154 27.1844 -92.6978 -86.6558 155.4133 35.5311 163.3039 -19.1601 48.8818 -133.5822 -80.0789 97.4571 -63.5842 56.4665 175.7259 49.1898 169.2406 -71.5001 179.0078 -60.9414 58.318 -26.6021 -146.5872 90.5882 90.7281 -29.2569 -152.0815 -147.7161 92.2988 -30.5258 177.6577 -2.3631 0.0915 -179.9292 -177.8236 3.3095 -0.2731 -179.14 15.3692 -165.0433 138.2232 -42.1892 -104.9002 74.6874 0.0175 -179.9911 -179.9622 0.0291 0.3455 -179.5289 179.1862 -0.6882 0.0479 179.9342 -179.9438 -0.0575 -179.9834 0.0441 0.0079 -179.9646 -0.2306 179.6451 179.887 -0.2373 0.0734 -179.9171 179.9552 -0.0353 0.0274 -179.9703 179.9995 0.0019 -0.0388 179.983 179.9516 -0.0266 -0.0123 179.9661 179.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:7,17,16,15,14,13,10,6,4,9,12,11,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s1s2s6;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s4;s4;s6;s6;s7;s7;s7;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230675 0.000000 1.478232 3.496118 0.000000 2.414535 3.606575 1.554681 0.000000 2.410521 4.426492 1.517601 2.558992 0.000000 2.379732 2.467867 2.467148 1.528613 3.569361 0.000000 2.376875 4.363142 1.521631 2.578550 2.518556 3.513951 0.000000 1.387263 1.200303 2.376637 2.423675 3.424332 1.510761 3.367154 0.000000 3.709779 5.690701 2.509875 3.110086 1.376727 4.417082 3.158758 4.615266 0.000000 2.667983 4.407823 2.546781 3.661358 1.427813 4.265698 3.532525 3.699871 2.430811 0.000000 4.838215 6.752819 3.831134 4.448022 2.436160 5.659235 4.466476 5.768825 1.429480 2.818893 0.000000 4.970318 6.738681 4.340163 5.156203 2.822672 6.117329 5.105448 5.933787 2.458347 2.434303 1.419292 0.000000 4.035999 5.653300 3.809297 4.809229 2.429261 5.493032 4.696425 5.008705 2.813447 1.371382 2.456157 1.430585 0.000000 6.155807 8.070541 5.006702 5.413646 3.750992 6.734122 5.477939 7.034104 2.497129 4.250916 1.432201 2.459147 3.763439 0.000000 6.360538 8.046153 5.771741 6.541525 4.254187 7.485814 6.491502 7.300412 3.764169 3.749324 2.459006 1.431705 2.500423 2.815889 0.000000 7.269032 9.134016 6.234789 6.694309 4.869484 7.943721 6.735868 8.163832 3.745280 5.071783 2.433335 2.818558 4.248912 1.371943 2.428700 0.000000 7.357953 9.123232 6.561419 7.186536 5.074875 8.277634 7.177812 8.281553 4.248245 4.867431 2.818919 2.433132 3.747908 2.428959 1.371971 1.426529 0.000000 3.159186 4.299013 2.207643 1.106116 2.565743 2.184378 3.368811 3.169199 2.764186 3.652194 3.934155 4.708841 4.571497 4.777237 6.007925 6.013755 6.549069 0.000000 3.202814 4.357941 2.207202 1.103663 3.296038 2.190567 2.602608 3.216242 3.573882 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H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85924 0.95059 0.91077 1.09482 1.14424 1.18733 0.27545 0.33978 0.36266 1.13245 0.85921 0.97700 0.82240 1.09859 1.07708 1.23595 0.29978 0.25885 0.40811 1.17446 0.81375 0.74380 0.54815 0.84386 0.77177 0.90448 -0.00558 -0.00111 0.00692 1.17425 0.81418 0.72291 0.65374 0.89462 0.91540 0.87379 0.14482 0.18083 0.13326 1.17435 0.81382 0.75422 0.40853 0.90413 0.91830 0.78665 -0.18077 -0.20639 0.19212 1.17420 0.81425 0.72560 0.63963 0.90879 0.88475 0.91318 0.16047 0.14597 0.18597 1.17422 0.81422 0.72852 0.68958 0.93210 0.90594 0.89218 0.22141 0.20448 0.17902 1.17458 0.81395 0.80582 0.23291 0.79103 0.86018 0.82249 0.09586 0.10306 0.13880 1.17429 0.81387 0.74504 0.57449 0.92279 0.93120 0.79287 0.14753 0.25709 0.25726 1.17435 0.81396 0.74900 0.57239 0.95561 0.90903 0.76742 0.09955 0.12365 0.22950 1.17432 0.81377 0.75501 0.43207 0.92578 0.91492 0.78249 -0.07082 -0.26844 0.17530 1.17432 0.81381 0.75630 0.43649 0.92725 0.91268 0.78364 -0.06444 -0.28248 0.17584 1.17435 0.81394 0.75239 0.54543 0.92978 0.93087 0.76844 0.08761 0.17629 0.23918 1.17435 0.81398 0.75344 0.53068 0.92741 0.92905 0.77532 0.07992 0.20348 0.24428 1.17435 0.81399 0.75428 0.52865 0.91932 0.93711 0.77261 0.06837 0.19850 0.24152 1.17438 0.81411 0.75457 0.52009 0.94125 0.91250 0.76913 0.08458 0.04056 0.23478 1.17438 0.81412 0.75421 0.52294 0.94625 0.90772 0.76967 0.13535 -0.00402 0.22402 0.51275 0.22865 0.51448 0.24410 0.50530 0.23051 0.50606 0.23220 0.51267 0.25794 0.50876 0.23863 0.51360 0.26130 0.52041 0.23313 0.51018 0.20089 0.51853 0.23871 0.52022 0.23810 0.51915 0.23683 0.51925 0.24871 0.51913 0.24857 2.3442 3.7860 -1.5082 4.7014 -105.1612 -93.7940 -99.8175 -16.3997 3.7345 -2.5778 -5.5703 5.7969 -0.2266 -16.3997 3.7345 -2.5778 122.8652 -6.1274 -6.8012 28.9864 60.3622 -21.9161 -21.9267 -2.1206 1.9783 -6.1333 -5077.4234 -839.6360 -429.4696 -291.9597 -44.6533 -27.3178 11.2164 -19.9991 44.4901 -1011.4650 -933.6520 -226.7589 -27.8134 -17.9471 4.3331 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 0 212.15929999999992 AuxInfo=1/0/N:7,17,16,15,14,13,10,6,4,9,12,11,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s1s2s6;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s4;s4;s6;s6;s7;s7;s7;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320860 0.000000 1.514251 3.586535 0.000000 2.415983 3.636317 1.563713 0.000000 2.459911 4.677837 1.527930 2.597181 0.000000 2.401536 2.506276 2.449417 1.542371 3.766976 0.000000 2.453021 4.322057 1.544724 2.587128 2.535589 3.232099 0.000000 1.412813 1.240396 2.407075 2.430821 3.606956 1.533253 3.255059 0.000000 3.761260 5.883772 2.536062 3.077137 1.399931 4.529468 3.272084 4.740561 0.000000 2.767769 4.885499 2.573859 3.794974 1.434684 4.679694 3.463756 4.072029 2.447207 0.000000 4.912881 7.051787 3.866177 4.457168 2.470085 5.886925 4.545686 5.981595 1.432730 2.849952 0.000000 5.075527 7.190515 4.392564 5.254281 2.865254 6.513908 5.128805 6.274599 2.483108 2.464315 1.449023 0.000000 4.153155 6.195189 3.855263 4.952073 2.456677 5.968114 4.654434 5.422290 2.829112 1.395237 2.477946 1.433336 0.000000 6.223020 8.313435 5.044523 5.384850 3.789906 6.892433 5.600622 7.197787 2.509373 4.284845 1.435122 2.483828 3.784693 0.000000 6.471718 8.540717 5.826549 6.644305 4.299335 7.919121 6.512027 7.668899 3.788732 3.785711 2.485613 1.434348 2.512272 2.840104 0.000000 7.368518 9.466499 6.298396 6.716871 4.931615 8.199101 6.856385 8.403459 3.781178 5.126231 2.461539 2.850211 4.283122 1.396586 2.452565 0.000000 7.476594 9.568758 6.630856 7.264165 5.138874 8.654914 7.251857 8.611841 4.285828 4.924960 2.853387 2.460694 3.782986 2.454045 1.396530 1.432459 0.000000 2.907541 4.036456 2.193505 1.103345 2.644923 2.185878 3.491981 2.939384 2.911649 3.742802 4.119473 4.905559 4.719643 4.980975 6.220486 6.251406 6.789127 0.000000 3.349770 4.556478 2.218397 1.102458 3.140488 2.219584 2.696054 3.366500 3.233018 4.500126 4.619312 5.643097 5.559739 5.320209 6.991287 6.705649 7.439923 1.788960 0.000000 3.245631 2.782602 3.389729 2.232151 4.526845 1.101119 4.309494 2.170131 5.180563 5.390712 6.467911 7.104117 6.604116 7.397076 8.461945 8.676465 9.154841 2.431788 2.828678 0.000000 3.014826 2.926679 2.982700 2.217803 4.449230 1.105873 3.241556 2.152170 5.167268 5.422928 6.580149 7.279520 6.748461 7.534764 8.702680 8.882928 9.406630 3.083877 2.460134 1.778038 0.000000 2.736161 4.045509 2.200115 2.772083 3.501525 2.940473 1.105278 3.090889 4.247544 4.414377 5.582234 6.202096 5.677611 6.590955 7.598334 7.884732 8.330137 3.834671 2.786519 4.021304 2.596904 0.000000 2.657061 4.594084 2.182848 3.530509 2.790986 4.057477 1.102853 3.698751 3.680101 3.289827 4.747104 5.061411 4.416475 5.892894 6.383734 7.026764 7.240608 4.340965 3.771084 5.141967 4.090311 1.791058 0.000000 3.427271 5.332921 2.187676 2.933403 2.775162 3.884768 1.104229 4.201043 3.020811 3.881656 4.232932 5.038444 4.864120 5.069656 6.350388 6.346039 6.903587 3.747947 2.661262 4.895440 3.848120 1.796140 1.788292 0.000000 4.165554 6.133323 2.745761 2.829613 2.173153 4.367406 3.293277 4.921000 1.098047 3.449896 2.178264 3.469843 3.927100 2.725190 4.660557 4.115709 4.914834 2.735799 2.623946 4.974871 4.881146 4.117045 3.952844 2.802729 0.000000 2.350736 4.247830 2.759840 4.050373 2.180745 4.588810 3.588106 3.650475 3.427292 1.093166 3.942837 3.459465 2.169853 5.377827 4.678749 6.196963 5.904789 4.119581 4.890206 5.306758 5.301574 4.377527 3.253750 4.263720 4.341373 0.000000 4.766929 6.639456 4.734674 5.884891 3.451162 6.762387 5.496390 6.028533 3.925713 2.162308 3.469761 2.185299 1.096616 4.664719 2.741960 4.924206 4.131830 5.647299 6.566713 7.373037 7.556767 6.483007 5.110977 5.796849 5.023704 2.503665 0.000000 6.467774 8.483025 5.146644 5.241168 4.134549 6.779287 5.606025 7.309571 2.739761 4.923244 2.188320 3.475258 4.662586 1.096893 3.936997 2.167427 3.451395 4.875623 4.968181 7.247141 7.333163 6.499643 6.059957 4.937185 2.495458 5.996663 5.619707 0.000000 6.883431 8.870643 6.443459 7.367567 4.936616 8.535743 7.138390 8.111021 4.665592 4.131702 3.475371 2.186139 2.742218 3.936738 1.096637 3.450936 2.168506 6.952855 7.817238 9.077282 9.345117 8.218017 6.882357 7.089993 5.616247 4.844077 2.514246 5.033631 0.000000 8.348258 10.423613 7.206913 7.504534 5.908585 9.013907 7.708559 9.332342 4.671242 6.197141 3.455641 3.945675 5.378655 2.165278 3.438174 1.095540 2.190483 7.022024 7.382446 9.451191 9.663773 8.704164 7.933347 7.102904 4.821681 7.274857 6.002224 2.499947 4.348021 0.000000 8.514812 10.585716 7.711986 8.350639 6.210403 9.732296 8.318965 9.659417 5.381322 5.903677 3.948814 3.455284 4.674651 3.439480 2.166032 2.190879 1.095511 7.848673 8.527212 10.211641 10.496726 9.403528 8.263618 7.962820 5.991968 6.835079 4.841381 4.347757 2.503116 2.512398 0.000000 1.3172009 0.2339347 0.2155099 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= 193 193 193 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7689 LenP2D= 25697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.60D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.188391728818 -729.207611483033 -0.019219754216 -729.381456059839 -0.173844576806 -728.892899344635 0.488556715204 -729.458399845109 -0.565500500473 -729.500945244388 -0.042545399279 -729.502291098246 -0.001345853858 -729.502343141088 -0.000052042842 -729.502348922028 -0.000005780940 -729.502449172951 -0.000100250923 -729.502449429594 -0.000000256643 -729.502449461686 -0.000000032092 -729.502449635754 -0.000000174068 -729.502449657260 -0.000000021506 -729.502449658161 -0.000000000901 -729.502449658304 -0.000000000143 -729.502449658301 0.000000000003 -729.502449658319 -0.000000000018 -729.502449658 18 7.266693874998e+02 -3.963288718588e+03 1.374957318679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.22263257e-01 1.48951801e+00 -5.93378967e-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 8 8 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 0.005202502 0.001671894 0.007211000 -0.049899941 -0.049635615 -0.003370617 0.003247791 -0.000087661 0.003128610 0.006501473 0.012980005 -0.010860235 -0.010052194 -0.005839474 0.003718675 -0.005626308 0.006110300 -0.013654551 0.000106099 0.004422705 0.010783928 0.026897658 0.029471774 -0.001154837 0.013193759 0.003671441 -0.002109731 -0.016587023 -0.001027977 0.002626020 -0.003101348 0.016988743 -0.003742712 0.003757853 -0.016652955 0.003673379 0.016106674 -0.004038024 -0.000891463 -0.014969559 0.004489473 0.000638183 -0.012523769 -0.009372225 0.003794216 0.016482151 -0.002668182 -0.001267536 0.014858343 0.007321492 -0.003545287 -0.000723959 -0.001372084 0.003200272 -0.000567913 -0.000180428 0.002356491 -0.001081463 -0.001629022 0.003683728 0.000206825 -0.003290637 0.002232250 -0.005337325 0.001919430 -0.002690134 0.001949192 -0.001932608 0.000474820 0.003843242 0.004739682 -0.001963381 -0.001320713 0.005681787 -0.001586768 0.001449421 0.000904829 -0.000369492 0.000706951 -0.004381522 0.000959304 -0.000781767 0.005347977 -0.001237519 0.001115860 -0.004740692 0.001048156 0.002928243 0.003480309 -0.001187693 0.004019245 -0.002352736 0.000102924 0.049899941 0.010508128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.513407095589 -729.513426173035 -0.000019077446 -729.513426203180 -0.000000030145 -729.513426245716 -0.000000042536 -729.513426277129 -0.000000031413 -729.513426279536 -0.000000002407 -729.513426279860 -0.000000000324 -729.513426279863 -0.000000000003 -729.513426279879 -0.000000000016 -729.513426280 9 7.258456251058e+02 -3.929601420183e+03 1.358573890532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803064 -18.760002 -10.029395 -9.988093 -9.928368 -9.925480 -9.923869 -9.923647 -9.921462 -9.914625 -9.912981 -9.912316 -9.912238 -9.911398 -9.911085 -9.908418 -9.903901 -1.004374 -0.939881 -0.802196 -0.764754 -0.741714 -0.713973 -0.702947 -0.670240 -0.654529 -0.618069 -0.583544 -0.560617 -0.549286 -0.537850 -0.503445 -0.473182 -0.464465 -0.457556 -0.445727 -0.417836 -0.407305 -0.404136 -0.395010 -0.387833 -0.380445 -0.377891 -0.373531 -0.369574 -0.359201 -0.351632 -0.349035 -0.341262 -0.324231 -0.312455 -0.307051 -0.298576 -0.292862 -0.290584 -0.261800 -0.253721 -0.226738 -0.224528 -0.200117 -0.076972 -0.047631 -0.045793 -0.017214 0.033624 0.047193 0.069358 0.080341 0.097632 0.100739 0.105773 0.107539 0.116184 0.117764 0.122373 0.127707 0.129931 0.134390 0.147603 0.157106 0.165350 0.173245 0.175046 0.185894 0.192434 0.198629 0.209722 0.214633 0.221127 0.229950 0.238146 0.247261 0.250302 0.259596 0.262674 0.271285 0.277675 0.287647 0.292248 0.304483 0.311943 0.327778 0.329850 0.334999 0.340430 0.349204 0.352942 0.359529 0.363336 0.365241 0.372237 0.373995 0.380924 0.385061 0.388326 0.397109 0.399612 0.405111 0.412270 0.424838 0.431407 0.434840 0.449511 0.454363 0.471791 0.484125 0.490927 0.500908 0.524314 0.532306 0.548401 0.550638 0.563718 0.574193 0.590197 0.604150 0.626963 0.633898 0.643066 0.679672 0.696543 0.731211 0.735516 0.760498 0.773608 0.787806 0.827990 0.836347 0.842145 0.867037 0.901796 0.916207 0.924459 0.934409 0.942734 0.958738 0.969760 0.974073 0.992247 1.029119 1.047033 1.074451 1.084948 1.106966 1.116359 1.121567 1.144842 1.158050 1.170224 1.184079 1.214936 1.223659 1.246752 1.272178 1.293072 1.363674 1.397712 1.447560 1.477376 1.648391 1.784651 22.279244 22.411089 22.466697 22.529661 22.557985 22.564581 22.582802 22.622334 22.640079 22.655655 22.683023 22.692508 22.755642 22.761758 22.794846 41.515664 41.561367 29.115279 29.116965 15.957296 15.959713 15.955700 15.953927 15.956442 15.953455 15.953591 15.953027 15.955485 15.954550 15.955825 15.954760 15.954062 15.954240 15.955442 2.458568 2.711957 1.490578 1.566823 1.525779 1.553472 1.592776 1.619122 1.619294 1.513900 1.478271 1.534855 1.538200 1.523709 1.669229 1.219085 1.288353 1.131572 1.306695 1.367785 1.424353 1.527165 1.239435 1.361488 1.334510 1.306686 1.318509 1.355725 1.628386 1.170288 1.371221 1.323139 1.514963 1.384993 1.716670 1.662572 1.304374 1.391209 1.156063 2.324611 1.765561 1.844236 1.226875 1.396890 1.633006 2.080184 1.384270 1.884921 1.896064 1.249663 1.219877 1.384896 1.209778 1.279987 1.259326 1.295013 1.345288 1.755094 1.309670 1.223858 1.289055 1.062758 1.363115 1.200604 1.152774 1.263587 1.386370 1.299414 1.417081 1.075440 1.445895 1.247858 1.493980 1.187901 1.267543 1.278189 1.777798 1.269751 1.381041 1.730038 2.118181 1.720874 1.490331 1.742998 1.657946 1.504037 1.904349 1.690504 1.813679 2.107610 1.459817 1.456980 1.639588 1.606421 1.742494 1.689822 1.674866 2.260523 1.903235 1.988849 1.963468 1.944897 2.142453 2.320412 1.843948 2.187874 2.041781 1.698864 2.029390 2.196159 2.543466 1.723177 2.215212 1.937647 2.075788 2.426891 2.372666 1.981853 2.211011 2.160781 2.564029 2.832951 2.926454 2.299987 2.387291 2.425992 2.237930 2.482986 2.208795 2.416736 2.629699 2.690297 2.760670 2.869926 2.945818 2.937159 2.979266 2.947264 2.948374 2.869714 2.908002 2.960194 3.026932 3.019072 2.753370 2.771927 2.706030 2.742632 2.897936 2.684450 2.707816 2.716697 2.778452 2.846735 2.942740 2.916259 2.983708 2.841268 2.862191 2.865882 2.891160 2.950947 5.050482 5.417673 57.410856 57.404534 57.408794 57.414308 57.410090 57.399825 57.402964 57.391661 57.385027 57.398672 57.401081 57.402436 57.400354 57.387815 57.380495 105.848354 105.840666 7.258456251058D+02 PT4525.700S 2018-03-20T09:40:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 -0.257275 -0.169424 0.199505 -0.507799 0.435030 -0.552799 -0.741664 0.161320 -0.616418 -0.394449 0.365604 0.366591 -0.418284 -0.431910 -0.408705 -0.245942 -0.244634 0.258596 0.241423 0.264194 0.261737 0.229391 0.252610 0.225103 0.246463 0.288929 0.242766 0.241681 0.244022 0.232043 0.232295 0.00000 -9.92548 -9.92387 -9.92365 -9.92146 -9.91463 -9.91298 -9.91232 -9.91224 -9.91140 -9.91109 -9.90842 -9.90390 -1.00437 -0.93988 -0.80220 -0.76475 -0.74171 -0.71397 -0.70295 -0.67024 -0.65453 -0.61807 -0.58354 -0.56062 -0.54929 -0.53785 -0.50344 -0.47318 -0.46446 -0.45756 -0.44573 -0.41784 -0.40730 -0.40414 -0.39501 -0.38783 -0.38044 -0.37789 -0.37353 -0.36957 -0.35920 -0.35163 -0.34904 -0.34126 -0.32423 -0.31245 -0.30705 -0.29858 -0.29286 -0.29058 -0.26180 -0.25372 -0.22674 -0.22453 -0.20012 -0.07697 -0.04763 -0.04579 -0.01721 0.03362 0.04719 0.06936 0.08034 0.09763 0.10074 0.10577 0.10754 0.11618 0.11776 0.12237 0.12771 0.12993 0.13439 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13246 0.85918 0.95382 0.91923 1.05148 1.13767 1.20794 0.24657 0.35366 0.39787 1.13254 0.85914 0.98102 0.84332 1.09634 1.12951 1.14855 0.30081 0.30791 0.39881 1.17454 0.81374 0.74248 0.58201 0.83659 0.74708 0.90353 0.00136 0.01686 0.00649 1.17427 0.81420 0.72407 0.65320 0.86684 0.92602 0.87868 0.08911 0.22462 0.12862 1.17438 0.81387 0.75223 0.43469 0.89343 0.90303 0.79418 -0.18738 -0.16435 0.16607 1.17423 0.81421 0.72601 0.65087 0.88857 0.87376 0.92938 0.11102 0.13673 0.25992 1.17424 0.81424 0.72715 0.69573 0.92492 0.90561 0.88310 0.21440 0.20847 0.16572 1.17468 0.81398 0.80428 0.26021 0.78624 0.87097 0.76640 0.08100 0.11080 0.14237 1.17433 0.81388 0.74436 0.59530 0.91615 0.91275 0.79857 0.12201 0.25045 0.25443 1.17437 0.81399 0.74954 0.57833 0.94592 0.89661 0.77279 0.10498 0.13936 0.22862 1.17435 0.81379 0.75397 0.45024 0.92240 0.89498 0.78893 -0.08444 -0.23158 0.14271 1.17436 0.81383 0.75578 0.45212 0.92467 0.89298 0.78874 -0.08475 -0.23989 0.14312 1.17438 0.81397 0.75132 0.56272 0.92265 0.91255 0.77733 0.08975 0.17320 0.23613 1.17438 0.81401 0.75236 0.55078 0.92054 0.90989 0.78272 0.08334 0.20017 0.24299 1.17438 0.81401 0.75323 0.54783 0.91305 0.91720 0.78119 0.06511 0.20003 0.24206 1.17441 0.81414 0.75450 0.53112 0.93142 0.89654 0.77583 0.07704 0.06417 0.22463 1.17441 0.81415 0.75432 0.53408 0.94032 0.88947 0.77453 0.13677 0.01518 0.20890 0.51242 0.23327 0.51312 0.25686 0.50792 0.22398 0.50697 0.23831 0.51091 0.26461 0.50765 0.24012 0.50924 0.26316 0.51642 0.24809 0.51154 0.20598 0.51525 0.24589 0.51633 0.24626 0.51560 0.24418 0.51598 0.25533 0.51587 0.25500 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 O O 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 -0.259888 -0.197950 0.175326 -0.479639 0.419859 -0.564713 -0.713575 0.189079 -0.582242 -0.404511 0.374646 0.379034 -0.414003 -0.431173 -0.408091 -0.243785 -0.242119 0.254312 0.230019 0.268104 0.254723 0.224482 0.252224 0.227591 0.235494 0.282484 0.238861 0.237405 0.240219 0.228692 0.229133 0.00000 1.08296951e+00 1.60415476e+00 -2.40649451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7526 4.0774 -0.6117 4.9574 -107.5143 -94.4734 -99.3745 -17.7012 0.7856 -5.3152 -7.0603 5.9807 1.0796 -17.7012 0.7856 -5.3152 152.3990 -5.1065 1.6439 26.5016 66.8441 -2.3602 -20.8440 -2.2530 6.0806 -5.9556 -5577.2473 -792.1995 -446.9746 -322.5875 -164.2690 -12.8350 43.6276 -86.5687 80.7116 -1059.9668 -994.8824 -213.8384 -48.6606 -42.1578 4.8634 0 -729.5134263 5.314E-9 3.012E-6 -5.2491292,4.4464923,0.802637,-13.1603774,0.584057,-3.9517018 C01 [X(C15H14O2)] 1.0829695 1.6041548 -0.2406495 @ -0.000003887 -0.000013148 0.000002765 0.000001949 -0.000004406 0.000001672 0.000009134 0.000012809 -0.000000534 -0.000004075 -0.000002602 -0.000002633 -0.000002684 -0.000002042 0.000001701 0.000003854 -0.000004540 -0.000000118 -0.000001935 -0.000002003 -0.000003157 -0.000003189 -0.000000156 -0.000000305 0.000001649 0.000001088 -0.000003024 0.000001158 0.000000200 0.000000356 -0.000000837 0.000001481 0.000001387 -0.000001026 0.000002227 0.000000295 0.000001405 0.000002667 0.000003545 0.000001125 0.000001483 -0.000000111 0.000002383 0.000003027 0.000001077 -0.000001927 0.000003297 -0.000001554 -0.000000222 0.000001339 0.000002336 0.000000494 -0.000003708 -0.000000190 -0.000000140 -0.000002798 -0.000001818 -0.000000409 -0.000005141 -0.000000380 -0.000000966 -0.000003940 -0.000001639 -0.000000819 -0.000000136 -0.000001891 -0.000000344 0.000001662 -0.000001039 -0.000001862 0.000000758 -0.000001741 -0.000001034 -0.000000767 -0.000001759 0.000000679 0.000001259 0.000002635 0.000001821 0.000002275 0.000003113 -0.000001482 0.000000437 -0.000002545 0.000001245 0.000003349 0.000003258 -0.000000661 0.000001992 -0.000001228 0.000000604 0.000004036 0.000001525 212.15929999999992 AuxInfo=1/0/N:7,17,16,15,14,13,10,6,4,9,12,11,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s1s2s6;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s4;s4;s6;s6;s7;s7;s7;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000275498 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:7,17,16,15,14,13,10,6,4,9,12,11,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s1s2s6;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s4;s4;s6;s6;s7;s7;s7;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32576.inp" -scrdir="/scratch/" chk=000275498-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 000275498 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000159 0.000043 0.082474 0.030866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.430035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.6684891391 198 464 198 60 60 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 31 31 31 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 0 212.15929999999992 AuxInfo=1/0/N:7,17,16,15,14,13,10,6,4,9,12,11,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s1s2s6;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s4;s4;s6;s6;s7;s7;s7;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320859 0.000000 1.514252 3.586535 0.000000 2.415983 3.636317 1.563713 0.000000 2.459911 4.677837 1.527930 2.597182 0.000000 2.401535 2.506275 2.449417 1.542370 3.766976 0.000000 2.453022 4.322057 1.544724 2.587129 2.535589 3.232099 0.000000 1.412813 1.240396 2.407075 2.430821 3.606957 1.533252 3.255060 0.000000 3.761261 5.883771 2.536062 3.077138 1.399931 4.529468 3.272084 4.740562 0.000000 2.767768 4.885498 2.573859 3.794974 1.434684 4.679693 3.463756 4.072029 2.447208 0.000000 4.912882 7.051788 3.866177 4.457169 2.470085 5.886925 4.545686 5.981596 1.432730 2.849952 0.000000 5.075528 7.190515 4.392564 5.254281 2.865254 6.513908 5.128805 6.274599 2.483108 2.464315 1.449023 0.000000 4.153155 6.195188 3.855263 4.952073 2.456677 5.968113 4.654434 5.422290 2.829112 1.395237 2.477947 1.433337 0.000000 6.223020 8.313434 5.044523 5.384850 3.789905 6.892432 5.600622 7.197786 2.509372 4.284844 1.435120 2.483827 3.784693 0.000000 6.471718 8.540717 5.826548 6.644305 4.299335 7.919121 6.512027 7.668899 3.788732 3.785711 2.485613 1.434348 2.512272 2.840104 0.000000 7.368518 9.466499 6.298396 6.716872 4.931615 8.199101 6.856386 8.403459 3.781178 5.126231 2.461538 2.850211 4.283122 1.396587 2.452565 0.000000 7.476594 9.568758 6.630856 7.264166 5.138873 8.654914 7.251857 8.611841 4.285828 4.924961 2.853386 2.460694 3.782987 2.454045 1.396531 1.432458 0.000000 2.907541 4.036456 2.193505 1.103345 2.644923 2.185878 3.491981 2.939384 2.911649 3.742801 4.119473 4.905558 4.719642 4.980974 6.220485 6.251405 6.789126 0.000000 3.349770 4.556477 2.218397 1.102457 3.140488 2.219584 2.696055 3.366500 3.233018 4.500126 4.619312 5.643097 5.559739 5.320209 6.991287 6.705649 7.439923 1.788960 0.000000 3.245631 2.782601 3.389729 2.232151 4.526846 1.101119 4.309494 2.170131 5.180563 5.390712 6.467911 7.104118 6.604116 7.397076 8.461945 8.676466 9.154842 2.431789 2.828677 0.000000 3.014827 2.926679 2.982700 2.217803 4.449231 1.105873 3.241557 2.152170 5.167269 5.422928 6.580149 7.279521 6.748461 7.534764 8.702680 8.882929 9.406630 3.083878 2.460134 1.778037 0.000000 2.736162 4.045509 2.200115 2.772083 3.501526 2.940473 1.105278 3.090889 4.247545 4.414377 5.582234 6.202096 5.677611 6.590955 7.598335 7.884732 8.330138 3.834672 2.786520 4.021305 2.596904 0.000000 2.657061 4.594084 2.182848 3.530509 2.790985 4.057476 1.102852 3.698751 3.680101 3.289826 4.747104 5.061411 4.416475 5.892893 6.383734 7.026764 7.240608 4.340964 3.771084 5.141967 4.090312 1.791058 0.000000 3.427271 5.332921 2.187676 2.933403 2.775161 3.884767 1.104228 4.201043 3.020811 3.881656 4.232933 5.038444 4.864120 5.069656 6.350389 6.346040 6.903587 3.747947 2.661263 4.895439 3.848120 1.796140 1.788292 0.000000 4.165554 6.133322 2.745760 2.829612 2.173152 4.367405 3.293277 4.921000 1.098046 3.449895 2.178264 3.469843 3.927100 2.725190 4.660557 4.115709 4.914834 2.735798 2.623945 4.974870 4.881146 4.117045 3.952843 2.802729 0.000000 2.350735 4.247829 2.759840 4.050373 2.180745 4.588809 3.588107 3.650475 3.427293 1.093166 3.942838 3.459465 2.169853 5.377826 4.678749 6.196963 5.904789 4.119581 4.890206 5.306758 5.301574 4.377527 3.253750 4.263721 4.341373 0.000000 4.766929 6.639455 4.734674 5.884891 3.451162 6.762386 5.496390 6.028533 3.925714 2.162308 3.469762 2.185299 1.096616 4.664719 2.741960 4.924207 4.131831 5.647298 6.566713 7.373037 7.556767 6.483007 5.110977 5.796849 5.023704 2.503665 0.000000 6.467775 8.483024 5.146644 5.241168 4.134548 6.779287 5.606025 7.309572 2.739761 4.923244 2.188320 3.475258 4.662586 1.096894 3.936997 2.167427 3.451395 4.875623 4.968181 7.247142 7.333163 6.499644 6.059957 4.937186 2.495459 5.996664 5.619707 0.000000 6.883431 8.870642 6.443458 7.367567 4.936615 8.535743 7.138389 8.111021 4.665592 4.131702 3.475370 2.186139 2.742218 3.936738 1.096637 3.450935 2.168507 6.952854 7.817237 9.077282 9.345117 8.218017 6.882356 7.089993 5.616247 4.844077 2.514246 5.033631 0.000000 8.348258 10.423612 7.206912 7.504534 5.908584 9.013906 7.708559 9.332342 4.671241 6.197140 3.455640 3.945674 5.378655 2.165278 3.438173 1.095540 2.190482 7.022023 7.382446 9.451191 9.663773 8.704164 7.933347 7.102904 4.821681 7.274856 6.002224 2.499947 4.348021 0.000000 8.514812 10.585716 7.711985 8.350639 6.210403 9.732296 8.318965 9.659418 5.381322 5.903677 3.948813 3.455284 4.674651 3.439480 2.166032 2.190879 1.095511 7.848672 8.527212 10.211642 10.496726 9.403529 8.263618 7.962820 5.991969 6.835079 4.841381 4.347757 2.503116 2.512398 0.000000 C15H14O2 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 0 212.15929999999992 AuxInfo=1/0/N:7,17,16,15,14,13,10,6,4,9,12,11,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s1s2s6;s5;s5;s9;s11;s10s12;s11;s12;s14;s15s16;s4;s4;s6;s6;s7;s7;s7;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3172009 0.2339347 0.2155099 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= 8515 NPrTT= 43764 LenC2= 7689 LenP2D= 25697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.60D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.209958840853 -729.187075111025 0.022883729828 -729.370343534999 -0.183268423974 -728.951821529042 0.418522005957 -729.483380804211 -0.531559275169 -729.511815265869 -0.028434461658 -729.513241368918 -0.001426103049 -729.513311184770 -0.000069815852 -729.513318184284 -0.000006999514 -729.513411772473 -0.000093588189 -729.513411245900 0.000000526573 -729.513412104496 -0.000000858596 -729.513412148443 -0.000000043947 -729.513412192695 -0.000000044252 -729.513412194735 -0.000000002040 -729.513412194967 -0.000000000231 -729.513412194980 -0.000000000013 -729.513412195 17 7.258457555985e+02 -3.929601792109e+03 1.358574135176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023974. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 5.53D+02 1.28D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 1.19D+02 2.04D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 5.11D-01 6.61D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 2.33D-04 1.68D-03. 65 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 4.20D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 4.43D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.50D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.371 8.685 159.053 5.667 2.386 92.553 463.361 34.100 345.465 16.474 7.673 146.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1857.500S 2018-04-25T22:17:33.000+02:00 -18.80305 -18.76000 -10.02938 -9.98809 -9.92836 -9.92548 -9.92386 -9.92365 -9.92146 -9.91463 -9.91298 -9.91231 -9.91224 -9.91140 -9.91108 -9.90841 -9.90390 -1.00437 -0.93987 -0.80220 -0.76476 -0.74171 -0.71397 -0.70295 -0.67024 -0.65453 -0.61807 -0.58354 -0.56062 -0.54928 -0.53785 -0.50344 -0.47318 -0.46447 -0.45755 -0.44573 -0.41783 -0.40730 -0.40413 -0.39501 -0.38783 -0.38044 -0.37789 -0.37353 -0.36957 -0.35920 -0.35163 -0.34903 -0.34126 -0.32423 -0.31245 -0.30705 -0.29857 -0.29286 -0.29058 -0.26179 -0.25372 -0.22674 -0.22453 -0.20012 -0.07697 -0.04762 -0.04579 -0.01722 0.03363 0.04720 0.06937 0.08034 0.09763 0.10074 0.10578 0.10755 0.11619 0.11777 0.12238 0.12772 0.12994 0.13439 0.14760 0.15710 0.16535 0.17325 0.17504 0.18590 0.19244 0.19864 0.20974 0.21466 0.22113 0.22997 0.23815 0.24727 0.25031 0.25963 0.26268 0.27131 0.27771 0.28766 0.29228 0.30450 0.31194 0.32778 0.32987 0.33502 0.34047 0.34922 0.35295 0.35955 0.36333 0.36523 0.37226 0.37399 0.38091 0.38505 0.38833 0.39711 0.39964 0.40510 0.41227 0.42481 0.43138 0.43486 0.44952 0.45433 0.47178 0.48410 0.49092 0.50090 0.52438 0.53231 0.54841 0.55060 0.56374 0.57420 0.59019 0.60416 0.62696 0.63389 0.64305 0.67968 0.69654 0.73122 0.73550 0.76046 0.77363 0.78777 0.82798 0.83636 0.84216 0.86705 0.90181 0.91621 0.92447 0.93444 0.94274 0.95875 0.96978 0.97408 0.99226 1.02914 1.04704 1.07447 1.08496 1.10698 1.11636 1.12159 1.14486 1.15810 1.17022 1.18413 1.21495 1.22372 1.24678 1.27220 1.29306 1.36369 1.39773 1.44756 1.47736 1.64839 1.78465 22.27924 22.41110 22.46670 22.52966 22.55799 22.56458 22.58280 22.62234 22.64009 22.65566 22.68302 22.69251 22.75564 22.76176 22.79485 41.51567 41.56138 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 O O 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 -0.259919 -0.197972 0.175743 -0.479794 0.419549 -0.564644 -0.713605 0.189098 -0.582189 -0.404530 0.374743 0.379068 -0.414045 -0.431254 -0.408099 -0.243817 -0.242077 0.254332 0.230027 0.268093 0.254701 0.224467 0.252219 0.227590 0.235512 0.282447 0.238880 0.237424 0.240243 0.228699 0.229109 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 O O C C C C C C C C C C C C C C C -0.259919 -0.197972 0.175743 0.004565 0.419549 -0.041850 -0.009328 0.189098 -0.346677 -0.122083 0.374743 0.379068 -0.175165 -0.193830 -0.167856 -0.015118 -0.012968 0.00000 -1.06275906e+00 -1.61842145e+00 2.35481704e-01 2.55370799e+02 8.68468562e+00 1.59053049e+02 5.66737377e+00 2.38552001e+00 9.25533077e+01 -7.6120 -0.0005 -0.0005 0.0003 7.6971 11.9198 19.1514 51.1417 88.6964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9471 50.9722 88.6712 126.0439 141.1279 181.1353 195.4988 239.0612 247.5764 267.7165 329.3093 345.5611 396.5754 418.0191 454.0747 478.4198 503.1088 513.0202 523.0418 549.5989 568.7547 626.3198 632.2120 672.4655 722.2149 758.2048 760.0523 782.2989 787.8430 808.6484 842.2641 858.2462 872.9755 895.7741 910.6550 914.1230 946.8367 956.7711 963.4432 988.9735 994.8391 1015.1324 1022.6569 1073.6881 1076.8101 1093.7426 1128.4633 1138.4692 1165.1407 1172.8692 1194.3737 1214.2784 1222.7689 1243.1550 1272.5710 1278.0938 1287.5457 1317.4958 1350.5133 1385.2460 1406.5191 1423.8080 1433.4902 1446.4216 1457.5703 1463.9107 1473.2495 1476.1173 1514.1721 1580.8512 1605.3126 1642.4756 1704.3746 2987.7279 3016.3235 3026.6681 3084.6725 3088.7245 3101.2643 3104.3840 3111.4819 3119.3071 3124.7454 3129.1610 3142.7168 3162.2520 3176.7725 4.3055 5.6221 5.2644 4.3215 2.5049 3.7120 3.3946 1.0334 8.0538 3.1656 3.7499 2.9964 3.2666 4.6465 3.8388 2.5103 2.9691 6.6580 3.4842 4.0137 5.4281 5.6596 6.4277 2.8387 4.0351 1.3418 4.5745 3.5968 2.6736 2.2987 1.2986 5.2060 1.5198 3.3001 1.8422 1.9606 3.1984 2.0133 1.4027 1.3357 1.3617 2.1632 2.2758 2.0069 1.8705 3.5716 1.7020 1.8590 1.2290 1.0787 2.4271 1.5682 1.5914 1.7315 1.7455 1.6801 1.6678 1.7046 1.8080 1.2045 4.7438 3.3195 4.0547 1.0801 1.1083 1.6263 1.2727 1.1011 3.7046 7.2932 5.5861 6.7887 12.5861 1.0358 1.0647 1.0620 1.0998 1.1017 1.1001 1.1005 1.0910 1.0860 1.0889 1.0896 1.0948 1.1003 1.0945 0.0008 0.0086 0.0244 0.0405 0.0294 0.0718 0.0764 0.0348 0.2909 0.1337 0.2396 0.2108 0.3027 0.4784 0.4663 0.3385 0.4428 1.0324 0.5616 0.7143 1.0345 1.3081 1.5137 0.7563 1.2400 0.4545 1.5570 1.2969 0.9777 0.8856 0.5428 2.2593 0.6824 1.5602 0.9001 0.9653 1.6894 1.0858 0.7671 0.7697 0.7941 1.3134 1.4023 1.3631 1.2779 2.5174 1.2770 1.4197 0.9830 0.8743 2.0399 1.3623 1.4019 1.5766 1.6654 1.6170 1.6290 1.7433 1.9429 1.3618 5.5293 3.9648 4.9091 1.3313 1.3873 2.0534 1.6275 1.4136 5.0043 10.7387 8.4816 10.7903 21.5412 5.4478 5.7074 5.7318 6.1660 6.1926 6.2340 6.2489 6.2232 6.2260 6.2641 6.2861 6.3706 6.4830 6.5081 2.8767 0.5169 3.7180 1.2278 1.3263 1.5889 0.5492 0.0012 1.3691 2.1894 0.6688 0.8621 0.4501 0.4841 2.0617 22.1618 2.7206 0.4699 3.9601 2.1367 2.8599 11.8015 1.5463 3.5589 3.3080 53.9678 0.9515 3.6742 3.2983 3.8736 27.9672 110.4244 52.7014 10.9212 9.6658 5.2462 6.6060 9.6574 5.9306 0.2237 0.2113 47.9261 3.0310 107.8491 6.5394 203.3675 3.7246 50.0140 0.7173 0.3539 37.7540 25.5548 8.6216 1.3896 6.1488 3.8352 14.0141 31.7246 8.1677 21.0007 0.8387 0.3768 0.7748 15.0961 11.5766 3.7555 2.2328 4.5383 16.8981 0.1640 7.5740 3.5471 415.3305 17.6644 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