Gaussian 09 GINC-KIMIK2031 CBGUSER 000041866 EM64L-G09RevD.01 8-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 232.15069999999992 0 1 AuxInfo=1/0/N:14,9,18,16,17,12,13,7,8,10,11,15,6,4,5,1,2,3/E:(4,5)(6,7)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s13;s16s17;s7;s7;s9;s9;s4;s5;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14169.inp" -scrdir="/scratch/" chk=000041866.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 000041866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 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 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 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 2 2 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 14 16 16 17 17 18 10 11 15 10 15 23 11 15 24 7 8 10 11 9 19 20 12 13 14 21 22 16 25 17 26 27 28 29 18 30 18 31 32 1.2328 1.2329 1.2324 1.3833 1.3862 1.0162 1.3832 1.3863 1.0162 1.5351 1.5031 1.5314 1.5312 1.5141 1.0991 1.0993 1.3892 1.3892 1.5197 1.0945 1.0945 1.3949 1.0866 1.3948 1.0823 1.0948 1.0949 1.0949 1.3947 1.0861 1.3949 1.0862 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 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 10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 9 9 19 6 6 12 7 7 7 14 14 21 1 1 4 2 2 5 8 8 16 8 8 17 9 9 9 27 27 28 3 3 4 12 12 18 13 13 18 16 16 17 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 23 23 15 24 24 8 10 11 10 11 11 9 19 20 19 20 20 12 13 13 14 21 22 21 22 22 4 6 6 5 6 6 16 25 25 17 26 26 27 28 29 28 29 29 4 5 5 18 30 30 18 31 31 17 32 32 127.5648 116.2236 116.1809 127.5666 116.2301 116.1678 108.7608 107.2207 107.2188 108.7321 108.7505 115.9597 110.4589 111.6648 111.7531 106.8308 107.124 108.7833 119.5972 119.597 120.8058 110.2603 111.8999 111.9332 107.3886 107.4155 107.7242 121.829 122.0703 116.0769 121.833 122.07 116.0729 119.5996 121.3398 119.0604 119.5981 125.6708 114.7306 111.1731 111.1926 110.2218 108.324 107.9074 107.8967 122.3035 122.3166 115.3709 119.9939 120.0058 120.0003 119.9956 120.1022 119.9022 120.0071 119.9999 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 23 23 10 10 23 23 15 15 24 24 11 11 24 24 8 8 8 10 10 10 11 11 11 7 7 10 10 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 19 19 19 20 20 20 6 6 13 13 6 6 12 12 7 7 7 21 21 21 22 22 22 8 8 25 25 8 8 26 26 12 12 30 30 13 13 31 31 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 1 4 1 4 1 4 2 5 2 5 2 5 14 21 22 14 21 22 14 21 22 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -175.7392 5.9991 2.15 -176.1118 -179.7066 1.357 2.4034 -176.5329 175.5271 -6.2241 -2.204 176.0448 179.8313 -1.2325 -2.4363 176.4998 -178.3554 62.9118 -59.1973 -60.945 -179.6779 58.213 64.2136 -54.5192 -176.6283 176.4463 -3.5422 60.0014 -119.987 -67.1011 112.9105 -71.3596 106.8976 46.0695 -135.6733 168.9314 -12.8114 71.4449 -106.7994 -45.9928 135.7629 -168.8451 12.9107 -178.9795 61.5666 -59.4701 -57.3437 -176.7976 62.1657 59.0928 -60.3611 178.6021 -179.9842 0.2036 0.0041 -179.8081 179.9841 -0.2971 -0.0043 179.7146 -60.2579 60.5249 -179.8669 61.8978 -177.3194 -57.7112 177.5288 -61.6884 57.9198 -0.0044 -179.9511 179.812 -0.1346 0.0048 179.927 -179.7437 0.1785 0.0051 -179.9685 179.9517 -0.0218 -0.0053 179.9683 -179.9276 0.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8604 LenP2D= 28823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00259 0.00482 0.00506 0.00585 0.00992 0.01438 0.01600 0.01887 0.01889 0.02156 0.02157 0.02157 0.02158 0.02172 0.02186 0.02199 0.02213 0.02789 0.03362 0.03744 0.03808 0.04379 0.04902 0.05021 0.05374 0.05596 0.05627 0.05662 0.08069 0.08337 0.09747 0.12088 0.12359 0.14571 0.14856 0.15974 0.15982 0.15995 0.16002 0.16009 0.16014 0.16029 0.16101 0.16266 0.18530 0.21843 0.21915 0.22051 0.23048 0.23071 0.23206 0.23798 0.24714 0.24981 0.25023 0.25260 0.28337 0.28943 0.30283 0.30683 0.33627 0.33721 0.33829 0.34254 0.34266 0.34298 0.34361 0.34405 0.34848 0.35253 0.35266 0.35349 0.35656 0.36520 0.42334 0.43322 0.44728 0.44913 0.44943 0.45409 0.46431 0.46504 0.47601 0.48005 0.48094 0.50033 0.87008 0.89860 0.89927 RFO step: Lambda=-1.91321247D-08. 1 2 3 0.00161443 0.00000134 0.00000000 0.00000081 0.00000023 0.00000023 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 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 2.37207 2.37207 2.37303 2.66385 2.65717 1.93829 2.66383 2.65703 1.93826 2.94513 2.95107 2.92259 2.92280 2.92005 2.08815 2.08814 2.68382 2.67313 2.91745 2.09395 2.09406 2.66493 2.07253 2.67079 2.06495 2.09002 2.09000 2.08785 2.67110 2.07015 2.66840 2.07023 2.07001 2.22774 2.03819 2.01613 2.22753 2.03824 2.01620 1.97822 1.88852 1.88847 1.85604 1.85492 2.00028 1.98963 1.88222 1.88243 1.90441 1.90498 1.89829 2.08159 2.12790 2.07369 1.94534 1.91910 1.91913 1.90315 1.90322 1.87233 2.09487 2.14471 2.04339 2.09497 2.14459 2.04339 2.10762 2.10390 2.07166 2.10157 2.10452 2.07710 1.93760 1.93777 1.94085 1.88318 1.88097 1.88097 2.14276 2.14289 1.99745 2.09642 2.08940 2.09737 2.10288 2.08548 2.09482 2.08419 2.09916 2.09983 3.03614 -0.12721 -0.05173 3.06810 -3.12422 0.00337 -0.03577 3.09183 -3.03333 0.13087 0.05260 -3.06638 3.12222 -0.00537 0.03569 -3.09191 -3.13963 1.02607 -1.02128 -1.08571 3.07999 1.03264 1.09105 -1.02643 -3.07378 3.13351 -0.00947 1.06076 -2.08221 -1.07772 2.06249 -0.82103 2.34299 1.30969 -1.80947 -2.92966 0.23437 0.82025 -2.34465 -1.30980 1.80848 2.92891 -0.23600 -3.13938 1.03118 -1.02664 -1.03426 3.13630 1.07848 1.03801 -1.07462 -3.13244 3.14058 -0.00143 0.00033 3.14150 -3.14054 0.00113 -0.00032 3.14134 -1.04575 1.04911 -3.13986 1.07617 -3.11217 -1.01795 3.11544 -1.07289 1.02133 -0.00019 3.14138 -3.14137 0.00020 0.00017 -3.14149 -3.14149 0.00004 0.00003 -3.14154 -3.14153 0.00008 -0.00003 3.14155 -3.14155 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00001 -0.00005 0.00004 0.00002 0.00004 -0.00001 0.00011 0.00006 0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00010 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00002 0.00002 0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00006 0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00011 0.00009 -0.00001 -0.00007 -0.00001 -0.00006 0.00006 -0.00008 0.00017 0.00008 -0.00001 -0.00008 0.00006 0.00004 0.00005 -0.00011 -0.00010 0.00006 0.00006 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00005 0.00001 -0.00006 0.00005 0.00012 -0.00017 0.00008 0.00006 -0.00010 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00033 0.00019 -0.00033 -0.00047 -0.00043 -0.00095 0.00022 -0.00029 -0.00089 -0.00110 0.00025 0.00004 0.00093 0.00144 -0.00020 0.00032 0.00001 -0.00001 -0.00018 -0.00013 -0.00015 -0.00032 -0.00011 -0.00013 -0.00030 0.00118 0.00150 0.00124 0.00156 0.00127 0.00158 0.00012 0.00026 0.00004 0.00018 0.00007 0.00022 -0.00007 0.00015 -0.00011 0.00010 -0.00003 0.00019 -0.00038 -0.00031 -0.00044 -0.00040 -0.00033 -0.00045 -0.00020 -0.00013 -0.00026 0.00027 0.00036 -0.00004 0.00005 -0.00027 -0.00030 0.00004 0.00001 -0.00011 -0.00005 -0.00008 -0.00009 -0.00003 -0.00006 -0.00014 -0.00007 -0.00011 0.00003 0.00003 -0.00006 -0.00006 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00008 0.00003 -0.00002 -0.00005 0.00002 0.00001 0.00002 -0.00006 0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00013 0.00011 -0.00019 -0.00007 -0.00003 0.00002 0.00007 0.00006 0.00000 -0.00004 -0.00012 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 -0.00004 0.00004 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00006 0.00009 -0.00007 -0.00007 0.00006 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00011 -0.00029 -0.00025 -0.00044 -0.00051 -0.00024 -0.00036 -0.00009 -0.00032 -0.00030 0.00017 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0.00002 -0.00004 -0.00005 0.00006 0.00000 0.00006 -0.00012 0.00005 0.00007 -0.00005 -0.00002 0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00006 0.00006 -0.00003 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00002 0.00006 -0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00003 0.00022 -0.00010 -0.00059 -0.00091 -0.00094 -0.00119 -0.00014 -0.00038 -0.00121 -0.00140 0.00042 0.00023 0.00176 0.00200 0.00014 0.00039 -0.00013 -0.00022 -0.00031 -0.00040 -0.00049 -0.00058 -0.00027 -0.00036 -0.00045 0.00189 0.00235 0.00190 0.00235 0.00210 0.00255 0.00067 0.00100 0.00060 0.00093 0.00040 0.00074 -0.00053 -0.00034 -0.00065 -0.00046 -0.00027 -0.00007 -0.00068 -0.00063 -0.00070 -0.00058 -0.00053 -0.00061 -0.00056 -0.00051 -0.00058 0.00037 0.00048 -0.00007 0.00005 -0.00038 -0.00040 0.00007 0.00005 -0.00017 -0.00017 -0.00018 -0.00019 -0.00018 -0.00019 -0.00018 -0.00017 -0.00018 0.00005 0.00005 -0.00007 -0.00006 -0.00006 -0.00003 -0.00004 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00004 0.00001 0.00001 2.37207 2.37207 2.37301 2.66379 2.65718 1.93829 2.66376 2.65708 1.93827 2.94509 2.95109 2.92269 2.92282 2.92009 2.08813 2.08812 2.68381 2.67312 2.91749 2.09396 2.09404 2.66491 2.07254 2.67080 2.06496 2.09002 2.09000 2.08787 2.67112 2.07016 2.66839 2.07024 2.07001 2.22771 2.03826 2.01611 2.22757 2.03830 2.01617 1.97824 1.88866 1.88861 1.85573 1.85494 2.00023 1.98958 1.88228 1.88243 1.90447 1.90486 1.89834 2.08166 2.12785 2.07368 1.94539 1.91910 1.91913 1.90309 1.90318 1.87238 2.09493 2.14468 2.04335 2.09500 2.14458 2.04337 2.10763 2.10395 2.07161 2.10159 2.10458 2.07702 1.93760 1.93776 1.94082 1.88319 1.88099 1.88098 2.14278 2.14287 1.99744 2.09643 2.08937 2.09738 2.10288 2.08545 2.09485 2.08417 2.09916 2.09985 3.03636 -0.12731 -0.05232 3.06719 -3.12516 0.00219 -0.03591 3.09144 -3.03454 0.12947 0.05303 -3.06614 3.12398 -0.00337 0.03583 -3.09152 -3.13976 1.02585 -1.02159 -1.08611 3.07950 1.03206 1.09078 -1.02679 -3.07423 3.13540 -0.00712 1.06267 -2.07986 -1.07562 2.06504 -0.82036 2.34399 1.31029 -1.80854 -2.92925 0.23511 0.81972 -2.34499 -1.31045 1.80803 2.92864 -0.23607 -3.14006 1.03055 -1.02734 -1.03484 3.13577 1.07787 1.03745 -1.07513 -3.13302 3.14095 -0.00095 0.00026 3.14154 -3.14091 0.00073 -0.00025 3.14140 -1.04592 1.04894 -3.14003 1.07598 -3.11235 -1.01814 3.11527 -1.07306 1.02115 -0.00014 3.14143 -3.14143 0.00014 0.00012 -3.14152 -3.14153 0.00002 0.00001 -3.14157 -3.14157 0.00004 0.00000 3.14158 -3.14154 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.007896 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008371e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 14 16 16 17 17 18 10 11 15 10 15 23 11 15 24 7 8 10 11 9 19 20 12 13 14 21 22 16 25 17 26 27 28 29 18 30 18 31 32 1.2552 1.2552 1.2558 1.4096 1.4061 1.0257 1.4096 1.406 1.0257 1.5585 1.5616 1.5466 1.5467 1.5452 1.105 1.105 1.4202 1.4146 1.5438 1.1081 1.1081 1.4102 1.0967 1.4133 1.0927 1.106 1.106 1.1048 1.4135 1.0955 1.4121 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 9 9 19 6 6 12 7 7 7 14 14 21 1 1 4 2 2 5 8 8 16 8 8 17 9 9 9 27 27 28 3 3 4 12 12 18 13 13 18 16 16 17 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 23 23 15 24 24 8 10 11 10 11 11 9 19 20 19 20 20 12 13 13 14 21 22 21 22 22 4 6 6 5 6 6 16 25 25 17 26 26 27 28 29 28 29 29 4 5 5 18 30 30 18 31 31 17 32 32 127.6402 116.7795 115.5156 127.6279 116.7828 115.5198 113.3437 108.204 108.2012 106.343 106.2791 114.6073 113.9973 107.8433 107.8552 109.1148 109.1473 108.7641 119.2664 121.9196 118.814 111.4597 109.9562 109.9578 109.0426 109.0468 107.2764 120.0275 122.8826 117.0775 120.0328 122.8762 117.0776 120.7577 120.5447 118.6976 120.411 120.5799 119.0092 111.0164 111.0258 111.2026 107.8985 107.7716 107.7716 122.7711 122.7785 114.4453 120.1159 119.7138 120.1703 120.486 119.4893 120.0246 119.4154 120.2733 120.3113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 23 23 10 10 23 23 15 15 24 24 11 11 24 24 8 8 8 10 10 10 11 11 11 7 7 10 10 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 19 19 19 20 20 20 6 6 13 13 6 6 12 12 7 7 7 21 21 21 22 22 22 8 8 25 25 8 8 26 26 12 12 30 30 13 13 31 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 1 4 1 4 1 4 2 5 2 5 2 5 14 21 22 14 21 22 14 21 22 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 173.9581 -7.2887 -2.9641 175.7892 -179.0048 0.1932 -2.0495 177.1486 -173.7972 7.4985 3.014 -175.6904 178.8902 -0.3078 2.0447 -177.1533 -179.8876 58.7896 -58.515 -62.2066 176.4707 59.166 62.5126 -58.8102 -176.1148 179.5367 -0.5425 60.7772 -119.302 -61.7491 118.1717 -47.0417 134.2436 75.0395 -103.6752 -167.857 13.4283 46.9971 -134.3385 -75.0461 103.6183 167.8139 -13.5217 -179.8733 59.0821 -58.8223 -59.2586 179.6967 61.7924 59.4733 -61.5714 -179.4757 179.942 -0.0821 0.0187 179.9946 -179.9394 0.0647 -0.0183 179.9858 -59.9168 60.1093 -179.9006 61.6597 -178.3141 -58.324 178.5018 -61.472 58.518 -0.0107 179.9877 -179.987 0.0113 0.01 -179.9939 -179.994 0.002 0.002 -179.997 -179.9964 0.0047 -0.0017 179.9973 -179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:14,9,18,16,17,12,13,7,8,10,11,15,6,4,5,1,2,3/E:(4,5)(6,7)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s13;s16s17;s7;s7;s9;s9;s4;s5;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793701 0.000000 4.581095 4.581274 0.000000 2.287389 4.057640 2.294814 0.000000 4.057648 2.287428 2.295048 2.343126 0.000000 2.422703 2.422677 4.148730 2.474085 2.473785 0.000000 3.038689 3.039313 4.982727 3.388403 3.387223 1.535081 0.000000 2.859308 2.859117 5.345129 3.602252 3.602752 1.503064 2.469783 0.000000 3.597234 3.651752 4.454425 3.288937 3.315815 2.504726 1.514064 3.816387 0.000000 1.232775 3.737310 3.593491 1.383347 2.828023 1.531355 2.468485 2.466297 2.911198 0.000000 3.737273 1.232911 3.593559 2.828011 1.383211 1.531203 2.468333 2.466455 2.946948 2.596625 0.000000 3.313913 3.419847 5.465823 3.891995 3.938077 2.500337 3.778173 1.389207 4.991807 2.999705 3.064036 0.000000 3.660038 3.561155 6.599836 4.794277 4.757864 2.500325 2.695354 1.389195 4.207534 3.535675 3.480644 2.415876 0.000000 4.757000 4.773192 5.800801 4.736610 4.742038 3.852487 2.489053 4.958748 1.519689 4.300363 4.309257 6.251699 4.991601 0.000000 3.589732 3.589800 1.232368 1.386208 1.386310 2.917608 3.833644 4.132118 3.528883 2.484630 2.484619 4.364827 5.369938 4.983328 0.000000 4.367780 4.448951 6.809787 5.240760 5.275669 3.782226 4.868843 2.406260 6.210458 4.292187 4.337726 1.394935 2.789732 7.354394 5.740597 0.000000 4.635784 4.558372 7.749494 5.941550 5.912739 3.782096 4.085914 2.406133 5.599408 4.682383 4.641282 2.789637 1.394821 6.318028 6.537423 2.415959 0.000000 4.932619 4.932888 7.839673 6.127073 6.128355 4.281393 4.991450 2.778329 6.464200 4.988469 4.989079 2.415810 2.415934 7.382583 6.692942 1.394687 1.394921 0.000000 4.053705 2.778211 5.673440 4.321077 3.794893 2.193234 1.099110 2.760790 2.112845 3.450117 2.679555 4.098138 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0.85915 0.97622 0.84573 1.18573 1.08971 1.11477 0.36550 0.37022 0.22986 1.13249 0.85920 0.97531 0.83921 1.03936 1.04025 1.31636 0.24815 0.31997 0.43716 1.15913 0.83103 0.83317 0.70343 1.04286 1.11346 0.99653 0.17035 0.35012 0.15529 1.15913 0.83103 0.83344 0.70193 1.04244 1.11347 0.99698 0.16960 0.34914 0.15811 1.17420 0.81364 0.72433 0.59346 0.90985 0.89862 0.85037 0.02491 0.06763 -0.03407 1.17424 0.81404 0.72379 0.66454 0.90088 0.83136 0.95167 0.11196 0.07316 0.25024 1.17430 0.81377 0.75386 0.37440 0.88494 0.94014 0.79922 -0.16940 -0.23839 0.18261 1.17419 0.81415 0.71912 0.62806 0.88027 0.88829 0.93050 0.11174 0.07625 0.18948 1.17448 0.81389 0.78893 0.25665 0.81617 0.77202 0.91588 0.10784 0.13885 0.10503 1.17448 0.81389 0.78903 0.25416 0.81567 0.77099 0.91727 0.10639 0.13494 0.10540 1.17431 0.81397 0.75186 0.52147 0.93952 0.93288 0.77624 0.08402 0.12425 0.23133 1.17431 0.81395 0.75259 0.54574 0.93249 0.95069 0.76505 -0.02253 0.21016 0.24344 1.17420 0.81431 0.72433 0.68553 0.92758 0.87273 0.92675 0.22770 0.13224 0.22192 1.17438 0.81442 0.79587 0.09886 0.85915 0.81595 0.86417 0.09210 0.12059 0.20898 1.17437 0.81408 0.75519 0.52651 0.92642 0.94498 0.75549 -0.00211 0.12906 0.23828 1.17437 0.81403 0.75385 0.53100 0.93702 0.93643 0.75332 0.08436 0.05389 0.24110 1.17438 0.81410 0.75655 0.52438 0.94677 0.92189 0.75637 0.13560 -0.02871 0.23589 0.51352 0.23941 0.51305 0.23404 0.52189 0.24905 0.52201 0.25233 0.48424 0.15038 0.48426 0.15032 0.52195 0.25138 0.52451 0.22088 0.51493 0.27027 0.51496 0.27080 0.51522 0.25885 0.52046 0.24796 0.52117 0.24659 0.52040 0.24501 0.1925 -1.0667 -0.0059 1.0840 -104.2812 -98.2344 -116.8943 5.8136 0.1592 -0.3058 2.1887 8.2356 -10.4243 5.8136 0.1592 -0.3058 98.9388 16.8302 0.9883 32.2416 -22.1117 -0.0801 -31.3333 18.9801 -0.6124 -0.7133 -3182.8278 -1532.8825 -823.7191 106.3403 4.2822 -2.3911 -3.8727 -3.3909 3.0801 -819.9982 -638.4979 -356.2803 -6.3487 1.2037 -53.1664 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 0 232.15069999999992 AuxInfo=1/0/N:14,9,18,16,17,12,13,7,8,10,11,15,6,4,5,1,2,3/E:(4,5)(6,7)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s13;s16s17;s7;s7;s9;s9;s4;s5;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863357 0.000000 4.644379 4.644317 0.000000 2.309473 4.102576 2.337859 0.000000 4.102963 2.309525 2.337875 2.364403 0.000000 2.464848 2.464874 4.243066 2.522644 2.522734 0.000000 2.923512 2.923141 5.453067 3.676470 3.677106 1.558495 0.000000 3.107528 3.106354 5.039495 3.408066 3.406583 1.561638 2.606989 0.000000 3.428648 3.433317 5.414743 3.891735 3.895359 2.602968 1.545224 3.996094 0.000000 1.255246 3.772933 3.660718 1.409647 2.853544 1.546568 2.515304 2.487928 3.057194 0.000000 3.773054 1.255243 3.660612 2.853254 1.409638 1.546679 2.515349 2.486978 3.060403 2.603108 0.000000 3.724713 3.736959 4.693994 3.460404 3.465102 2.573758 3.922366 1.420216 5.171704 3.030561 3.038307 0.000000 3.874396 3.858122 6.446389 4.714059 4.706745 2.603007 2.936172 1.414560 4.479114 3.594696 3.585206 2.440188 0.000000 4.561307 4.560994 6.919178 5.384062 5.385575 3.963819 2.552784 5.159260 1.543848 4.458152 4.458379 6.460119 5.297784 0.000000 3.635556 3.635341 1.255751 1.406113 1.406039 2.988167 4.221781 3.868973 4.324832 2.526901 2.526692 3.731604 5.258339 5.859431 0.000000 4.830839 4.838673 5.887038 4.775567 4.777514 3.881300 5.066699 2.460540 6.433564 4.336076 4.340414 1.410221 2.823322 7.617709 5.041185 0.000000 4.946764 4.932438 7.360657 5.749035 5.741821 3.899975 4.348190 2.454073 5.891979 4.747101 4.738927 2.814596 1.413322 6.661566 6.255960 2.439751 0.000000 5.357904 5.354054 7.130190 5.782207 5.778798 4.407066 5.243964 2.845749 6.742799 5.054928 5.052461 2.446827 2.452819 7.709867 6.173853 1.413484 1.412056 0.000000 3.955755 2.625237 6.108751 4.552559 4.058805 2.169172 1.105000 2.815818 2.174168 3.466286 2.707362 4.163200 2.814274 2.780486 4.883240 5.159751 4.148297 5.159412 0.000000 2.629795 3.953999 6.111703 4.061804 4.554319 2.169326 1.104996 2.813812 2.174586 2.710571 3.466271 4.157440 2.817698 2.782726 4.885933 5.154395 4.149739 5.156971 1.796547 0.000000 2.879955 4.126968 5.028855 3.396130 3.974302 2.850889 2.187307 4.303027 1.108073 2.698257 3.458316 5.337952 4.947260 2.174303 4.031663 6.646774 6.338124 7.079367 3.093889 2.522772 0.000000 4.117907 2.887203 5.021594 3.963462 3.395744 2.848915 2.187369 4.302920 1.108128 3.449990 2.700079 5.340380 4.944888 2.174398 4.024801 6.649145 6.336715 7.080040 2.523799 3.094238 1.784682 0.000000 2.506305 5.124479 2.531256 1.025697 3.281139 3.447383 4.490846 4.223309 4.595224 2.083760 3.877566 4.155858 5.475423 6.011489 2.066814 5.357319 6.434926 6.392562 5.443160 4.719330 3.905298 4.746693 0.000000 5.124931 2.506458 2.531378 3.281171 1.025685 3.447445 4.491702 4.221146 4.600545 3.877876 2.083777 4.162572 5.464386 6.013829 2.066785 5.360243 6.423623 6.387103 4.715855 5.444738 4.759833 3.907875 4.108410 0.000000 3.763266 3.787792 3.726455 2.856087 2.869865 2.772681 4.298862 2.191578 5.307626 2.896656 2.913381 1.096733 3.441205 6.729694 2.913792 2.162613 3.911153 3.431416 4.674029 4.666264 5.336186 5.340319 3.501185 3.520645 0.000000 4.025787 4.000129 6.983880 5.145540 5.135440 2.822500 2.532788 2.183520 4.032741 3.883139 3.868925 3.438550 1.092722 4.573414 5.746411 3.915870 2.165503 3.434122 2.246733 2.257533 4.618643 4.613747 5.914025 5.898662 4.357997 0.000000 4.415235 5.306115 7.479007 5.688082 6.048298 4.276582 2.815077 5.302763 2.198047 4.607550 5.086122 6.642217 5.266373 1.105990 6.385946 7.712761 6.566152 7.685518 3.146860 2.590133 2.536859 3.102405 6.217195 6.782269 7.006791 4.457146 0.000000 5.308783 4.410106 7.473780 6.044846 5.684284 4.276476 2.816751 5.304494 2.198159 5.086022 4.603938 6.645771 5.266560 1.105981 6.381557 7.716703 6.567339 7.688441 2.589523 3.152372 3.102360 2.535857 6.778506 6.212837 7.011127 4.454776 1.788370 0.000000 5.218890 5.222640 7.189276 5.854572 5.858129 4.792412 3.519319 6.109332 2.199533 5.115659 5.118130 7.347935 6.356636 1.104844 6.251626 8.567618 7.735578 8.742721 3.795795 3.796758 2.517517 2.518844 6.397742 6.403401 7.506240 5.668045 1.786009 1.786002 0.000000 5.550153 5.564092 6.013683 5.219594 5.224672 4.746069 6.044357 3.449193 7.340875 5.031286 5.039151 2.172621 3.918772 8.595426 5.361636 1.095479 3.435455 2.180462 6.175584 6.168746 7.485725 7.489269 5.692797 5.700801 2.479874 5.011346 8.720268 8.725073 9.508698 0.000000 5.730268 5.709904 8.422925 6.745640 6.736134 4.774457 4.949939 3.441796 6.482362 5.654688 5.643497 3.910097 2.173018 7.042050 7.293903 3.434744 1.095521 2.177650 4.624390 4.628239 6.994317 6.991800 7.419752 7.404624 5.006673 2.482521 6.848991 6.849206 8.141593 4.344620 0.000000 6.352803 6.348541 8.060252 6.794020 6.790296 5.502446 6.307091 3.941149 7.818607 6.109482 6.106813 3.440564 3.445842 8.739682 7.166295 2.181501 2.180622 1.095402 6.174383 6.171904 8.160588 8.161424 7.352368 7.346283 4.334129 4.336502 8.676549 8.679734 9.787508 2.516260 2.513073 0.000000 0.5052127 0.3777023 0.2849224 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 48006 LenC2= 8578 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.436768884533 -837.041397372363 0.395371512171 -837.753308852331 -0.711911479968 -837.919285374355 -0.165976522024 -837.928589280473 -0.009303906118 -837.930233439182 -0.001644158709 -837.930400498786 -0.000167059604 -837.930437013795 -0.000036515010 -837.930441775481 -0.000004761686 -837.930332201790 0.000109573692 -837.930331965395 0.000000236395 -837.930332604707 -0.000000639312 -837.930332715019 -0.000000110312 -837.930332752054 -0.000000037036 -837.930332755123 -0.000000003069 -837.930332755245 -0.000000000122 -837.930332755292 -0.000000000046 -837.930332755283 0.000000000009 -837.930332755 18 8.351993656879e+02 -4.665407373956e+03 1.637127030374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57410117e-02 -4.19681363e-01 -2.32840887e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 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 0.009627837 -0.004810101 -0.031483646 0.009812367 -0.005635570 0.031099855 -0.031076425 0.019546065 0.000356942 -0.001635652 0.002998702 -0.008658453 -0.001842762 0.002857460 0.008797228 0.004639704 -0.001623135 -0.000236959 -0.020477286 -0.007504798 -0.000284402 -0.008528846 -0.005730980 0.000113553 -0.010402891 -0.012637070 -0.000442415 0.002175183 -0.002974732 0.025150756 0.002175358 -0.002185657 -0.024815722 0.006344787 0.010991272 0.000115025 0.019033615 -0.009370232 0.001107031 -0.005881673 -0.005708599 -0.000102636 0.009388207 -0.006276871 -0.000134326 0.001847662 0.011877918 -0.000408384 0.008339819 -0.002774536 0.000337232 0.013660575 0.000817454 -0.000037925 0.005253514 0.003140586 0.003001452 0.005345169 0.003363155 -0.002701690 -0.002682209 0.005575882 -0.005856062 -0.003041612 0.005673279 0.005602667 -0.005206159 0.003742692 -0.005675522 -0.005108738 0.003675004 0.005805750 -0.005914464 0.004793945 -0.000538665 -0.008345275 -0.002355113 -0.000053679 0.003005740 -0.004060308 -0.005242300 0.002647412 -0.003919391 0.005460654 -0.006165783 -0.003930721 -0.000183525 0.002378371 0.006102348 -0.000309088 0.003917064 -0.005038777 0.000272277 0.006717391 0.001380831 -0.000055022 0.031483646 0.009069195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.950776633620 -837.950835666205 -0.000059032584 -837.950835311423 0.000000354782 -837.950783685652 0.000051625771 -837.950783411839 0.000000273813 -837.950783959180 -0.000000547341 -837.950784039669 -0.000000080489 -837.950784041848 -0.000000002179 -837.950784042572 -0.000000000725 -837.950784042667 -0.000000000095 -837.950784042687 -0.000000000020 -837.950784043 11 8.339666082823e+02 -4.612351409987e+03 1.611341985334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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57.395536 57.383289 80.073185 80.076387 105.846517 105.841842 105.840758 8.339666082823D+02 PT3965.300S Mon May 8 23:26:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N 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 -0.168079 -0.169363 -0.207445 -0.355370 -0.355265 -0.022953 -0.495873 0.484540 -0.412042 0.110261 0.117762 -0.349848 -0.365885 -0.707291 0.155529 -0.262268 -0.279367 -0.237215 0.247069 0.252915 0.229056 0.225657 0.365376 0.365425 0.226669 0.254613 0.214794 0.214245 0.225939 0.231583 0.232239 0.234594 0.00000 -10.07761 -10.04632 -10.04631 -9.96794 -9.94254 -9.92251 -9.92074 -9.92021 -9.91993 -9.91959 -9.91299 -9.90378 -9.88890 -1.01891 -0.99077 -0.98917 -0.90376 -0.86739 -0.80236 -0.76388 -0.71050 -0.69047 -0.67508 -0.64534 -0.61860 -0.61766 -0.57530 -0.56064 -0.54023 -0.53364 -0.52026 -0.48623 -0.47121 -0.45134 -0.42782 -0.42331 -0.42177 -0.41161 -0.40162 -0.39558 -0.39319 -0.39020 -0.38582 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85912 0.97787 0.85638 1.09854 1.18131 1.09198 0.37758 0.38262 0.23263 1.13254 0.85912 0.97785 0.85643 1.09937 1.17940 1.09306 0.37815 0.38085 0.23407 1.13254 0.85915 0.97856 0.84901 1.03493 1.02811 1.31059 0.32266 0.26150 0.43916 1.15918 0.83103 0.83129 0.72636 1.10140 1.03498 0.98767 0.35614 0.18309 0.16892 1.15918 0.83103 0.83131 0.72617 1.10173 1.03440 0.98799 0.35694 0.18077 0.16996 1.17431 0.81372 0.72053 0.63563 0.87194 0.90351 0.83399 0.03823 0.08031 -0.01321 1.17428 0.81415 0.72176 0.68558 0.89278 0.81853 0.95175 0.11454 0.08135 0.19038 1.17441 0.81383 0.75130 0.42119 0.85862 0.92463 0.78874 -0.18744 -0.23371 0.21588 1.17427 0.81421 0.71991 0.64163 0.86011 0.87418 0.92753 0.11848 0.07728 0.17449 1.17457 0.81391 0.78956 0.29059 0.75706 0.80189 0.90603 0.13784 0.08131 0.08979 1.17457 0.81391 0.78955 0.29055 0.75732 0.80170 0.90589 0.13818 0.07949 0.09072 1.17436 0.81402 0.75114 0.54315 0.93358 0.92039 0.76768 0.09757 0.10238 0.24045 1.17437 0.81400 0.75173 0.57502 0.91500 0.94537 0.75710 0.00444 0.21226 0.24083 1.17425 0.81436 0.72393 0.69533 0.92141 0.85990 0.92162 0.22559 0.13331 0.22871 1.17446 0.81443 0.79620 0.12936 0.80794 0.84509 0.85092 0.12500 0.08727 0.21311 1.17441 0.81411 0.75493 0.53645 0.91424 0.94112 0.75049 -0.01167 0.13151 0.24173 1.17441 0.81409 0.75465 0.53932 0.92627 0.92868 0.74926 0.08634 0.02563 0.24252 1.17442 0.81414 0.75640 0.54189 0.94005 0.91333 0.74851 0.12391 -0.01614 0.23985 0.51010 0.25660 0.51006 0.25606 0.51461 0.26939 0.51461 0.26987 0.47966 0.15504 0.47967 0.15504 0.51756 0.25537 0.51828 0.22737 0.51032 0.27448 0.51032 0.27446 0.51078 0.26765 0.51547 0.25425 0.51554 0.25428 0.51526 0.25076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N 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 -0.190565 -0.190845 -0.216202 -0.380072 -0.379490 -0.058964 -0.445108 0.472549 -0.382084 0.157434 0.158103 -0.344737 -0.390099 -0.698402 0.156219 -0.247333 -0.241176 -0.236368 0.233306 0.233881 0.216002 0.215517 0.365298 0.365286 0.227063 0.254350 0.215204 0.215223 0.221568 0.230281 0.230189 0.233972 0.00000 5.08798972e-01 -2.12487297e-01 2.60129184e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2932 -0.5401 0.0066 1.4015 -98.0114 -104.1451 -117.9873 6.3408 0.1622 0.0448 8.7032 2.5695 -11.2727 6.3408 0.1622 0.0448 68.9738 -17.9459 2.3417 42.8287 -16.8934 1.0526 -17.7196 31.5146 0.2298 -0.0996 -2651.6456 -2126.3735 -843.9727 -3.9714 -3.9788 27.1403 -4.4246 -6.8522 -3.4501 -856.0543 -612.7115 -432.7005 -1.1418 -1.3443 -82.9164 0 -837.950784 8.046E-9 1.509E-5 6.4705889,1.9103563,-8.3809452,4.7142358,0.1206022,0.0333013 C01 [X(C13H14N2O3)] 0.508799 -0.2124873 0.0026013 @ 0.000004415 0.000000306 -0.000000457 0.000001236 -0.000006656 0.000002682 0.000014938 0.000010476 0.000000495 -0.000016263 -0.000032033 -0.000008876 -0.000028725 -0.000051240 0.000008351 -0.000032232 -0.000061697 -0.000002734 0.000018061 0.000032633 0.000004868 0.000020883 0.000033717 0.000003354 -0.000017233 -0.000002501 0.000000721 0.000004110 0.000025987 0.000002133 0.000026008 0.000057737 -0.000000036 -0.000006472 -0.000022400 -0.000002898 0.000001741 -0.000003942 -0.000002081 -0.000003743 -0.000003351 -0.000001488 0.000032202 0.000032183 -0.000001266 0.000001472 -0.000008084 -0.000000701 -0.000001343 0.000001905 -0.000000125 0.000004637 -0.000011605 -0.000000069 -0.000006780 -0.000005860 -0.000000583 -0.000000786 -0.000006330 0.000001868 0.000000287 0.000005187 -0.000000457 0.000002475 0.000001864 -0.000000120 0.000002324 0.000007637 0.000001424 0.000002690 0.000008388 -0.000001251 0.000000464 0.000005692 -0.000001140 -0.000001781 -0.000004266 -0.000001990 -0.000005525 0.000006204 0.000001186 -0.000004378 0.000006306 0.000000098 -0.000008565 0.000005806 0.000001600 -0.000000255 -0.000003735 -0.000000352 -0.000004058 -0.000010502 -0.000000582 0.000000193 -0.000007828 -0.000001573 232.15069999999992 AuxInfo=1/0/N:14,9,18,16,17,12,13,7,8,10,11,15,6,4,5,1,2,3/E:(4,5)(6,7)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s13;s16s17;s7;s7;s9;s9;s4;s5;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000041866 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:14,9,18,16,17,12,13,7,8,10,11,15,6,4,5,1,2,3/E:(4,5)(6,7)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s13;s16s17;s7;s7;s9;s9;s4;s5;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29311.inp" -scrdir="/scratch/" chk=000041866-Freq.chk nprocshared=8 mem=31GB #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 000041866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 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 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 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 2 2 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 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| 0.000363 0.000072 0.032980 0.011087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.597093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.0920130151 208 488 208 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:14,9,18,16,17,12,13,7,8,10,11,15,6,4,5,1,2,3/E:(4,5)(6,7)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s13;s16s17;s7;s7;s9;s9;s4;s5;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863358 0.000000 4.644379 4.644318 0.000000 2.309474 4.102577 2.337859 0.000000 4.102963 2.309526 2.337875 2.364403 0.000000 2.464848 2.464874 4.243066 2.522644 2.522734 0.000000 2.923512 2.923140 5.453067 3.676471 3.677105 1.558494 0.000000 3.107528 3.106354 5.039495 3.408066 3.406583 1.561638 2.606988 0.000000 3.428648 3.433317 5.414743 3.891736 3.895358 2.602967 1.545224 3.996093 0.000000 1.255245 3.772934 3.660718 1.409647 2.853545 1.546568 2.515304 2.487928 3.057194 0.000000 3.773054 1.255244 3.660612 2.853254 1.409638 1.546679 2.515349 2.486978 3.060402 2.603108 0.000000 3.724713 3.736960 4.693994 3.460403 3.465102 2.573759 3.922366 1.420217 5.171704 3.030560 3.038308 0.000000 3.874396 3.858122 6.446390 4.714059 4.706745 2.603007 2.936171 1.414560 4.479113 3.594695 3.585206 2.440189 0.000000 4.561307 4.560994 6.919179 5.384063 5.385575 3.963818 2.552784 5.159260 1.543849 4.458152 4.458379 6.460119 5.297784 0.000000 3.635557 3.635342 1.255751 1.406113 1.406039 2.988167 4.221781 3.868973 4.324832 2.526901 2.526692 3.731604 5.258340 5.859432 0.000000 4.830839 4.838673 5.887038 4.775567 4.777514 3.881300 5.066699 2.460540 6.433564 4.336075 4.340414 1.410221 2.823322 7.617709 5.041185 0.000000 4.946763 4.932438 7.360657 5.749034 5.741821 3.899975 4.348190 2.454073 5.891979 4.747100 4.738927 2.814596 1.413322 6.661566 6.255960 2.439750 0.000000 5.357904 5.354054 7.130189 5.782206 5.778798 4.407066 5.243964 2.845749 6.742798 5.054927 5.052461 2.446827 2.452820 7.709867 6.173853 1.413483 1.412056 0.000000 3.955755 2.625237 6.108751 4.552559 4.058805 2.169171 1.105000 2.815818 2.174167 3.466286 2.707362 4.163200 2.814274 2.780486 4.883240 5.159751 4.148297 5.159412 0.000000 2.629794 3.953999 6.111702 4.061804 4.554319 2.169326 1.104996 2.813812 2.174586 2.710570 3.466271 4.157440 2.817698 2.782727 4.885933 5.154395 4.149739 5.156970 1.796547 0.000000 2.879955 4.126968 5.028855 3.396131 3.974301 2.850889 2.187308 4.303027 1.108074 2.698257 3.458316 5.337953 4.947260 2.174304 4.031663 6.646774 6.338124 7.079367 3.093889 2.522772 0.000000 4.117907 2.887203 5.021595 3.963463 3.395744 2.848914 2.187368 4.302919 1.108127 3.449990 2.700080 5.340380 4.944888 2.174397 4.024802 6.649145 6.336715 7.080040 2.523798 3.094237 1.784682 0.000000 2.506306 5.124480 2.531255 1.025697 3.281138 3.447383 4.490846 4.223309 4.595224 2.083760 3.877566 4.155858 5.475424 6.011489 2.066814 5.357319 6.434926 6.392562 5.443159 4.719330 3.905298 4.746693 0.000000 5.124931 2.506459 2.531378 3.281171 1.025685 3.447444 4.491702 4.221146 4.600544 3.877876 2.083777 4.162572 5.464386 6.013829 2.066785 5.360243 6.423622 6.387102 4.715855 5.444738 4.759833 3.907875 4.108409 0.000000 3.763266 3.787793 3.726455 2.856086 2.869865 2.772682 4.298862 2.191578 5.307626 2.896657 2.913382 1.096734 3.441206 6.729694 2.913791 2.162613 3.911153 3.431416 4.674029 4.666264 5.336186 5.340319 3.501185 3.520645 0.000000 4.025787 4.000129 6.983881 5.145541 5.135441 2.822501 2.532789 2.183520 4.032741 3.883139 3.868926 3.438551 1.092722 4.573414 5.746412 3.915870 2.165503 3.434122 2.246733 2.257534 4.618644 4.613747 5.914025 5.898662 4.357998 0.000000 4.415235 5.306115 7.479007 5.688083 6.048298 4.276581 2.815077 5.302763 2.198048 4.607550 5.086123 6.642217 5.266372 1.105991 6.385947 7.712761 6.566151 7.685518 3.146859 2.590133 2.536860 3.102405 6.217196 6.782269 7.006791 4.457146 0.000000 5.308783 4.410105 7.473780 6.044846 5.684284 4.276476 2.816751 5.304494 2.198159 5.086022 4.603939 6.645771 5.266560 1.105980 6.381557 7.716703 6.567338 7.688441 2.589523 3.152373 3.102360 2.535856 6.778505 6.212836 7.011127 4.454776 1.788370 0.000000 5.218890 5.222640 7.189276 5.854573 5.858128 4.792411 3.519320 6.109332 2.199534 5.115659 5.118130 7.347935 6.356636 1.104844 6.251626 8.567617 7.735578 8.742720 3.795795 3.796758 2.517517 2.518843 6.397741 6.403400 7.506240 5.668045 1.786010 1.786001 0.000000 5.550153 5.564092 6.013683 5.219593 5.224672 4.746070 6.044357 3.449193 7.340874 5.031285 5.039151 2.172620 3.918773 8.595426 5.361636 1.095479 3.435455 2.180463 6.175584 6.168745 7.485725 7.489269 5.692796 5.700801 2.479874 5.011346 8.720268 8.725073 9.508698 0.000000 5.730268 5.709904 8.422925 6.745640 6.736134 4.774458 4.949939 3.441797 6.482362 5.654688 5.643497 3.910098 2.173018 7.042050 7.293903 3.434744 1.095522 2.177650 4.624390 4.628239 6.994318 6.991800 7.419753 7.404624 5.006674 2.482520 6.848991 6.849206 8.141593 4.344621 0.000000 6.352803 6.348542 8.060253 6.794020 6.790296 5.502447 6.307091 3.941150 7.818606 6.109482 6.106814 3.440564 3.445843 8.739682 7.166296 2.181501 2.180622 1.095402 6.174383 6.171904 8.160589 8.161424 7.352369 7.346283 4.334129 4.336502 8.676550 8.679734 9.787508 2.516261 2.513074 0.000000 C13H14N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:14,9,18,16,17,12,13,7,8,10,11,15,6,4,5,1,2,3/E:(4,5)(6,7)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s12;s13;s16s17;s7;s7;s9;s9;s4;s5;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5052127 0.3777023 0.2849224 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= 9316 NPrTT= 48006 LenC2= 8578 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.463236959044 -836.922686652835 0.540550306208 -837.625239810683 -0.702553157848 -837.945598594127 -0.320358783443 -837.948032983102 -0.002434388975 -837.950295347712 -0.002262364610 -837.950497615809 -0.000202268097 -837.950589273122 -0.000091657314 -837.950604099291 -0.000014826168 -837.950606126458 -0.000002027167 -837.950782031188 -0.000175904730 -837.950782374173 -0.000000342985 -837.950782270450 0.000000103723 -837.950782503059 -0.000000232609 -837.950782533024 -0.000000029965 -837.950782534429 -0.000000001406 -837.950782534541 -0.000000000111 -837.950782534588 -0.000000000047 -837.950782534589 -0.000000000001 -837.950782535 19 8.339666573589e+02 -4.612351562061e+03 1.611342109152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 4160749568 MDV= 3924360191 LenX= 3924360191 LenY= 3924316486 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 3.29D+02 9.25D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.34D+02 2.32D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 5.77D-01 1.33D-01. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 4.45D-04 2.61D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 7.34D-08 3.49D-05. 14 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 6.27D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.51D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.488 -11.945 176.645 -0.001 0.199 117.985 286.452 -43.498 361.188 -0.007 0.675 236.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1704.500S Mon May 8 23:30:09 2017 -18.78143 -18.77748 -18.77746 -14.07792 -14.07791 -10.07763 -10.04632 -10.04632 -9.96794 -9.94252 -9.92249 -9.92073 -9.92020 -9.91991 -9.91958 -9.91299 -9.90377 -9.88890 -1.01892 -0.99077 -0.98918 -0.90376 -0.86740 -0.80236 -0.76388 -0.71050 -0.69046 -0.67507 -0.64534 -0.61861 -0.61766 -0.57530 -0.56063 -0.54023 -0.53364 -0.52026 -0.48623 -0.47122 -0.45135 -0.42782 -0.42331 -0.42176 -0.41162 -0.40162 -0.39558 -0.39319 -0.39020 -0.38582 -0.37950 -0.35591 -0.34775 -0.33743 -0.33560 -0.32811 -0.31782 -0.30440 -0.29890 -0.29589 -0.27572 -0.27111 -0.27032 -0.25440 -0.24276 -0.24046 -0.22554 -0.10205 -0.07366 -0.05452 -0.03887 -0.01243 0.03794 0.05700 0.07093 0.07598 0.08535 0.08551 0.10351 0.11517 0.11642 0.12212 0.12326 0.13105 0.13193 0.14116 0.14453 0.14886 0.16262 0.16644 0.17493 0.17881 0.18283 0.19855 0.20148 0.21356 0.21737 0.22145 0.23900 0.24236 0.24450 0.25521 0.26204 0.26836 0.26931 0.28307 0.29602 0.30041 0.30537 0.31324 0.32063 0.32216 0.33182 0.34057 0.34787 0.35930 0.36199 0.36944 0.38188 0.39215 0.40392 0.41146 0.41195 0.42352 0.42620 0.43043 0.43460 0.44492 0.45356 0.45653 0.47260 0.49039 0.49481 0.50262 0.50877 0.53067 0.54259 0.54850 0.55970 0.57457 0.57759 0.57831 0.61119 0.61951 0.63614 0.65349 0.66998 0.68926 0.69068 0.71485 0.74550 0.76190 0.78725 0.78988 0.79735 0.81678 0.82800 0.84136 0.85211 0.86890 0.88431 0.88843 0.89693 0.91216 0.94327 0.95751 0.96017 0.97619 0.99947 1.01270 1.04555 1.06084 1.06791 1.07436 1.10033 1.13651 1.15147 1.16318 1.18770 1.19721 1.19984 1.21812 1.26685 1.32534 1.37633 1.40147 1.45794 1.46757 1.53211 1.61395 1.71687 1.74025 22.28550 22.33755 22.45901 22.47520 22.53978 22.55158 22.57284 22.61491 22.64382 22.66620 22.67683 22.71866 22.77464 31.44726 31.44940 41.49875 41.53283 41.55288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N 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 -0.190601 -0.190884 -0.216150 -0.380022 -0.379437 -0.058895 -0.445219 0.472717 -0.381920 0.157416 0.158092 -0.344814 -0.389974 -0.698506 0.156034 -0.247315 -0.241223 -0.236418 0.233327 0.233902 0.216003 0.215521 0.365315 0.365298 0.227092 0.254207 0.215225 0.215242 0.221568 0.230259 0.230184 0.233978 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 O O O N N C C C C C C C C C C C C C -0.190601 -0.190884 -0.216150 -0.014708 -0.014139 -0.058895 0.022009 0.472717 0.049603 0.157416 0.158092 -0.117721 -0.135767 -0.046472 0.156034 -0.017056 -0.011039 -0.002440 0.00000 -4.58021437e-01 3.07140014e-01 7.25245179e-04 1.76487919e+02 -1.19451237e+01 1.76644848e+02 -1.21894030e-03 1.98680619e-01 1.17984883e+02 -0.0010 -0.0009 -0.0008 3.7801 7.8566 11.2995 12.0954 37.1526 67.6751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6885 37.0870 67.6542 83.1453 94.1062 113.7407 140.0920 144.2270 177.1346 225.5106 243.7127 255.6424 286.6200 297.1231 307.2946 356.7722 378.4701 399.0726 478.4519 491.7367 492.7090 527.2837 603.5088 616.5290 629.7535 652.7923 679.7722 700.5868 703.3449 745.7484 747.7132 749.5050 775.6362 787.7454 844.5480 850.1441 881.4421 914.7377 931.1513 971.6811 979.0926 989.6585 992.4887 999.1361 1029.0525 1047.2057 1077.6231 1112.9642 1121.2342 1143.0954 1162.8060 1176.7423 1200.5326 1204.2676 1265.9551 1277.9381 1304.6031 1317.8451 1326.6661 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