Gaussian 09 GINC-KIMIK2079 CBGUSER 000288885 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:16,8,14,15,6,7,12,13,4,5,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,14.2/rA:34ONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12544.inp" -scrdir="/scratch/" chk=000288885.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288885 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 3 34 4 5 9 10 6 17 18 7 19 20 8 21 22 8 23 24 25 26 10 27 28 11 12 13 14 29 15 30 16 31 16 32 33 1.3911 1.0143 1.501 1.5025 1.5005 1.3037 1.5372 1.1109 1.1128 1.5379 1.1117 1.1111 1.5334 1.1086 1.105 1.5335 1.1049 1.1086 1.1063 1.1055 1.525 1.1148 1.115 1.4831 1.4028 1.4048 1.3973 1.095 1.3967 1.0905 1.3985 1.0883 1.3989 1.0882 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 4 4 5 1 2 2 2 6 6 17 2 2 2 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 2 2 2 10 10 27 3 3 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 34 5 9 9 10 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 11 11 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 102.3978 111.1224 111.0134 109.8158 114.96 109.7622 112.6892 107.8242 110.1326 109.5052 106.8238 109.6562 107.8856 112.7305 109.3917 109.8598 107.2274 111.1925 109.3328 109.5564 109.6623 110.5819 106.392 111.1178 109.6102 109.3484 110.5879 109.5815 106.4792 109.8659 110.1774 110.1962 110.2089 110.1799 106.1546 109.7713 113.2143 108.9798 110.2743 107.798 106.6111 114.7819 127.5283 117.6495 120.5351 119.6031 119.8617 119.8677 119.739 120.3929 119.9609 119.7967 120.2369 120.2301 119.7593 120.0105 120.108 119.8563 120.0347 119.9668 120.0381 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 34 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 1 1 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 27 27 28 28 3 3 9 9 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 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 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 6 17 18 6 17 18 7 19 20 7 19 20 10 27 28 10 27 28 9 11 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 3 11 3 11 3 11 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 177.7187 -59.8031 63.3324 -179.0252 177.6696 -59.1948 58.4476 59.9082 178.9693 -62.827 -176.8748 -57.8137 60.39 -74.386 49.3129 167.767 162.3329 -73.9682 44.4859 177.8379 0.2219 57.3048 -63.9253 179.8427 -67.3238 171.4462 55.2141 175.4897 54.2597 -61.9724 -57.522 179.9455 63.5691 -175.6512 61.8164 -54.5601 66.8989 -55.6335 -172.0099 -55.0903 66.5171 -176.6737 65.9466 -172.446 -55.6368 -177.0341 -55.4267 61.3824 55.2136 -66.375 176.8068 177.1789 55.5904 -61.2279 -65.7406 172.6709 55.8526 103.6152 -78.519 -21.7869 156.0789 -137.8054 40.0604 -133.1544 46.7388 49.2891 -130.8177 -179.6485 0.5927 0.4585 -179.3003 179.3053 -1.5444 -0.8008 178.3496 0.1493 -179.7826 179.9066 -0.0253 0.5353 -179.8294 -178.6113 1.024 -0.4167 179.819 179.515 -0.2493 0.0728 179.8373 -179.5618 0.2026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8080 LenP2D= 26676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.06D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00472 0.00504 0.00538 0.00721 0.00753 0.01453 0.01543 0.01843 0.01901 0.02045 0.02087 0.02099 0.02110 0.02113 0.02114 0.02122 0.02128 0.02157 0.02932 0.03885 0.04005 0.04295 0.04445 0.04882 0.04975 0.05351 0.05446 0.05813 0.06106 0.06437 0.06618 0.07878 0.07964 0.08002 0.08471 0.08907 0.09112 0.09148 0.09865 0.11950 0.12312 0.13312 0.14527 0.15256 0.15869 0.15973 0.15993 0.16003 0.16030 0.16298 0.19203 0.20647 0.20940 0.21690 0.22066 0.22299 0.23832 0.24015 0.27448 0.27614 0.28357 0.28752 0.29059 0.29679 0.30699 0.31883 0.31943 0.32138 0.32225 0.32368 0.32484 0.32516 0.32614 0.32747 0.32775 0.33052 0.33091 0.33143 0.33199 0.34251 0.34699 0.35009 0.35017 0.35169 0.35893 0.38035 0.41353 0.41913 0.45153 0.45606 0.45750 0.46475 0.52492 0.54029 0.72410 RFO step: Lambda=-2.31976946D-07. 1 2 3 0.00176586 0.00000177 0.00000000 0.00000113 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.77454 1.87390 2.81107 2.81245 2.81516 2.50915 2.91252 2.12062 2.08582 2.91398 2.09207 2.12183 2.92014 2.09275 2.09190 2.92023 2.09220 2.09296 2.09776 2.09084 2.89892 2.10934 2.09203 2.81145 2.69848 2.69924 2.66304 2.07033 2.66628 2.06015 2.67325 2.07119 2.67164 2.07126 2.07125 1.76970 1.94752 1.96143 1.93356 1.99532 1.93575 1.93006 1.89328 1.90896 1.92688 1.86774 1.93750 1.88984 1.93665 1.92343 1.90393 1.87139 1.93310 1.89894 1.90672 1.91330 1.93292 1.87771 1.93316 1.90770 1.89909 1.93356 1.91102 1.87817 1.91974 1.90752 1.93216 1.90726 1.92890 1.86733 1.99213 1.94614 1.87628 1.87110 1.89399 1.88092 1.92070 2.26957 2.09198 2.06959 2.14994 2.06291 2.11059 2.06478 2.10677 2.10275 2.08634 2.09409 2.10032 2.08815 2.09470 2.10694 2.08309 2.09315 2.08277 2.10072 2.09970 3.09279 -1.02516 1.09583 3.13905 3.07387 -1.08833 0.95489 1.02287 3.13644 -1.09742 -3.06075 -0.94718 1.10214 -1.12482 0.99869 3.05673 2.96658 -1.19309 0.86495 3.12422 0.03038 0.98834 -1.11585 3.12202 -1.14499 3.03401 0.98868 3.08745 0.98327 -1.06205 -0.98283 -3.11801 1.11867 -3.07651 1.07150 -0.97501 1.15653 -0.97865 -3.02516 -0.94879 1.14514 -3.08556 1.14684 -3.04242 -0.98993 -3.06709 -0.97316 1.07933 0.94564 -1.14845 3.08434 3.06566 0.97158 -1.07882 -1.14874 3.04036 0.98996 1.93230 -1.25144 -0.23207 2.86737 -2.25917 0.84027 -2.85014 0.33349 0.34318 -2.75637 -3.09659 0.09363 0.00508 -3.08789 3.08601 -0.05052 -0.01369 3.13296 0.00462 -3.13172 3.09641 -0.03993 0.01278 -3.13286 -3.13390 0.00365 -0.00580 3.13950 3.13053 -0.00736 -0.00287 3.13502 -3.14040 -0.00251 -0.00002 0.00007 0.00000 -0.00010 0.00006 0.00007 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00000 0.00001 -0.00004 -0.00002 -0.00006 -0.00003 0.00000 -0.00005 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00008 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00015 0.00012 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00143 -0.00035 -0.00056 -0.00055 -0.00102 -0.00123 -0.00122 0.00031 0.00032 0.00039 0.00096 0.00097 0.00104 -0.00185 -0.00166 -0.00187 -0.00232 -0.00213 -0.00234 0.00151 0.00088 -0.00002 -0.00003 -0.00033 0.00002 0.00000 -0.00029 0.00033 0.00031 0.00002 -0.00011 0.00022 -0.00006 -0.00035 -0.00002 -0.00030 -0.00006 0.00026 -0.00001 0.00020 0.00018 0.00040 0.00018 0.00016 0.00038 0.00034 0.00033 0.00054 -0.00009 -0.00006 -0.00022 -0.00029 -0.00027 -0.00043 -0.00015 -0.00012 -0.00028 -0.00055 -0.00003 -0.00062 -0.00009 -0.00069 -0.00017 0.00037 0.00103 -0.00030 0.00035 0.00001 0.00024 -0.00062 -0.00038 -0.00021 -0.00024 0.00044 0.00041 0.00039 0.00037 0.00015 0.00013 -0.00005 0.00005 -0.00002 0.00008 0.00002 -0.00015 0.00004 -0.00013 -0.00019 -0.00002 -0.00029 -0.00012 2.77465 1.87399 2.81098 2.81202 2.81530 2.50932 2.91253 2.12080 2.08579 2.91402 2.09207 2.12198 2.92022 2.09273 2.09187 2.92031 2.09216 2.09295 2.09773 2.09079 2.89855 2.10935 2.09200 2.81148 2.69847 2.69914 2.66303 2.07032 2.66618 2.06016 2.67316 2.07118 2.67163 2.07124 2.07122 1.76943 1.94750 1.96175 1.93389 1.99501 1.93579 1.93014 1.89353 1.90872 1.92689 1.86760 1.93740 1.89013 1.93678 1.92334 1.90385 1.87124 1.93295 1.89896 1.90680 1.91338 1.93271 1.87791 1.93315 1.90767 1.89913 1.93333 1.91104 1.87840 1.91980 1.90748 1.93211 1.90724 1.92873 1.86755 1.99226 1.94606 1.87606 1.87122 1.89406 1.88089 1.92078 2.26899 2.09249 2.06956 2.14990 2.06297 2.11053 2.06470 2.10690 2.10272 2.08635 2.09410 2.10033 2.08805 2.09479 2.10697 2.08308 2.09314 2.08276 2.10077 2.09966 3.09136 -1.02551 1.09527 3.13849 3.07285 -1.08956 0.95367 1.02318 3.13675 -1.09704 -3.05978 -0.94621 1.10319 -1.12667 0.99703 3.05486 2.96426 -1.19522 0.86261 3.12573 0.03126 0.98832 -1.11588 3.12169 -1.14498 3.03401 0.98839 3.08778 0.98358 -1.06203 -0.98293 -3.11779 1.11861 -3.07685 1.07148 -0.97531 1.15647 -0.97839 -3.02517 -0.94858 1.14533 -3.08515 1.14702 -3.04225 -0.98955 -3.06675 -0.97284 1.07987 0.94555 -1.14850 3.08412 3.06537 0.97131 -1.07925 -1.14889 3.04024 0.98968 1.93175 -1.25147 -0.23269 2.86727 -2.25986 0.84010 -2.84977 0.33452 0.34288 -2.75602 -3.09658 0.09387 0.00446 -3.08827 3.08580 -0.05076 -0.01325 3.13337 0.00501 -3.13135 3.09656 -0.03980 0.01273 -3.13280 -3.13392 0.00374 -0.00578 3.13935 3.13056 -0.00749 -0.00306 3.13500 -3.14069 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000024 0.008225 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.875168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 3 34 4 5 9 10 6 17 18 7 19 20 8 21 22 8 23 24 25 26 10 27 28 11 12 13 14 29 15 30 16 31 16 32 33 1.4682 0.9916 1.4876 1.4883 1.4897 1.3278 1.5412 1.1222 1.1038 1.542 1.1071 1.1228 1.5453 1.1074 1.107 1.5453 1.1071 1.1075 1.1101 1.1064 1.534 1.1162 1.1071 1.4878 1.428 1.4284 1.4092 1.0956 1.4109 1.0902 1.4146 1.096 1.4138 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 4 4 5 1 2 2 2 6 6 17 2 2 2 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 2 2 2 10 10 27 3 3 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 34 5 9 9 10 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 11 11 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 101.3965 111.5844 112.3815 110.7848 114.3232 110.9101 110.5846 108.4771 109.3752 110.4022 107.0138 111.0105 108.2801 110.9617 110.2047 109.0873 107.2228 110.7586 108.8014 109.2467 109.6241 110.7481 107.5851 110.7622 109.3031 108.8096 110.7849 109.4933 107.6115 109.993 109.2931 110.7047 109.2782 110.5175 106.9902 114.1404 111.5058 107.5027 107.2059 108.5176 107.7685 110.0477 130.0366 119.8615 118.5788 123.1828 118.1962 120.9282 118.3032 120.7091 120.4786 119.5382 119.9826 120.3393 119.6423 120.0177 120.719 119.3522 119.9284 119.3337 120.3622 120.3037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 34 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 1 1 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 27 27 28 28 3 3 9 9 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 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 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 6 17 18 6 17 18 7 19 20 7 19 20 10 27 28 10 27 28 9 11 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 3 11 3 11 3 11 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 177.2038 -58.7373 62.7866 179.8543 176.1196 -62.3565 54.7112 58.6063 179.7046 -62.8778 -175.3678 -54.2695 63.1481 -64.4475 57.2209 175.1376 169.9727 -68.359 49.5578 179.0045 1.7405 56.6277 -63.9333 178.8784 -65.6033 173.8358 56.6475 176.8981 56.3371 -60.8512 -56.3118 -178.6487 64.095 -176.2708 61.3923 -55.8641 66.2643 -56.0726 -173.3289 -54.3615 65.6118 -176.7893 65.7092 -174.3176 -56.7186 -175.7313 -55.7581 61.8408 54.1812 -65.8011 176.7195 175.6495 55.6673 -61.8121 -65.8177 174.2 56.7207 110.7127 -71.7025 -13.2968 164.288 -129.4409 48.1439 -163.3012 19.1078 19.6627 -157.9284 -177.4214 5.3646 0.2911 -176.9229 176.8153 -2.8947 -0.7844 179.5055 0.2646 -179.4346 177.4115 -2.2877 0.7321 -179.4994 -179.5592 0.2094 -0.3321 179.8803 179.3659 -0.4217 -0.1645 179.6232 -179.9318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,8,14,15,6,7,12,13,4,5,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,14.2/rA:34ONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.481559 0.000000 1.391125 3.291361 0.000000 4.481366 1.501028 3.351711 0.000000 5.902139 1.502490 4.645858 2.477094 0.000000 5.741242 2.485206 4.759822 1.537162 2.929575 0.000000 6.921019 2.485357 5.756689 2.929455 1.537870 2.510243 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H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13246 0.85926 0.96015 0.93899 1.09196 1.05106 1.25537 0.35974 0.28747 0.47389 1.15953 0.83072 0.83779 0.79305 0.96730 1.00957 0.99374 0.16971 0.16956 0.17144 1.16009 0.82987 0.92174 0.77914 0.89038 1.05672 0.86263 0.11674 0.20385 0.22512 1.17434 0.81419 0.73106 0.62866 0.90110 0.85651 0.86998 0.14081 0.11765 0.12014 1.17436 0.81420 0.73210 0.62596 0.86552 0.87983 0.87707 0.12354 0.13757 0.13576 1.17427 0.81423 0.72385 0.62094 0.88494 0.89677 0.88455 0.10564 0.14604 0.15015 1.17428 0.81422 0.72393 0.62027 0.89547 0.88621 0.88348 0.12701 0.15508 0.11876 1.17428 0.81428 0.72442 0.60598 0.88528 0.88617 0.89310 0.14714 0.12323 0.14583 1.17434 0.81410 0.73116 0.67906 0.84731 0.92695 0.85979 0.07720 0.19819 0.12753 1.17437 0.81385 0.76695 0.37650 0.89412 0.86667 0.80920 0.09190 0.02698 0.17088 1.17431 0.81386 0.75464 0.42458 0.91527 0.89489 0.81425 -0.15804 -0.09586 0.13735 1.17437 0.81394 0.75438 0.56074 0.96309 0.88199 0.78011 0.18792 0.07582 0.20066 1.17437 0.81398 0.75483 0.53560 0.91363 0.92297 0.78661 0.04966 0.17661 0.23977 1.17438 0.81409 0.75412 0.51165 0.91969 0.91088 0.79324 -0.04756 0.17678 0.23212 1.17438 0.81412 0.75453 0.51375 0.93949 0.89491 0.79009 0.15664 0.00593 0.20076 1.17439 0.81413 0.75622 0.51888 0.92943 0.90325 0.78592 0.06856 0.09345 0.19830 0.51413 0.30342 0.51333 0.24928 0.51536 0.27292 0.51455 0.30105 0.51180 0.28484 0.51489 0.28953 0.51508 0.28990 0.51188 0.28495 0.51450 0.29237 0.51626 0.27002 0.50945 0.27108 0.50964 0.26851 0.50857 0.19962 0.51680 0.23030 0.52004 0.25163 0.52000 0.25026 0.51999 0.25018 0.47354 0.15128 -1.0528 -0.2430 -0.3646 1.1404 -88.3458 -86.4915 -96.0343 -1.2947 -0.5918 0.0823 1.9447 3.7990 -5.7438 -1.2947 -0.5918 0.0823 50.2983 -36.6664 5.4354 32.7109 4.5077 -4.0089 0.5306 -1.3242 19.6616 6.5516 -3906.8279 -1002.4723 -488.1345 61.6371 67.6276 -50.1822 -67.0487 92.5995 -44.5174 -838.3431 -783.1726 -284.5202 8.4280 55.7219 -0.6403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,8,14,15,6,7,12,13,4,5,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,14.2/rA:34ONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.642928 0.000000 1.468224 3.369776 0.000000 4.577156 1.487556 3.434810 0.000000 6.000383 1.488284 4.633978 2.461032 0.000000 5.921768 2.494947 4.906795 1.541238 2.933070 0.000000 7.111800 2.497688 5.834999 2.934411 1.542012 2.531554 0.000000 7.103374 2.945071 5.912873 2.539987 2.540715 1.545272 1.545318 0.000000 3.710243 1.489721 2.347933 2.473804 2.451079 3.835762 3.822623 4.353409 0.000000 2.350447 2.538072 1.327783 3.064614 3.837861 4.440137 5.022733 5.350357 1.534043 0.000000 2.896634 3.275553 2.553021 3.955425 4.545217 5.045338 5.536024 6.000285 2.615231 1.487758 0.000000 4.284071 3.126059 3.768100 4.048866 4.163923 4.803283 4.907272 5.572940 2.968606 2.507010 1.427975 0.000000 2.800974 4.683407 3.150101 5.220105 5.969591 6.296810 6.951289 7.359000 3.917623 2.565121 1.428377 2.450887 0.000000 5.248687 4.444385 4.998831 5.330197 5.353593 5.880374 5.906359 6.625325 4.359801 3.811293 2.468509 1.409219 2.827609 0.000000 4.133237 5.644660 4.552248 6.264903 6.846161 7.150975 7.683155 8.181321 5.049085 3.847585 2.464838 2.819105 1.410934 2.441199 0.000000 5.196869 5.558486 5.324681 6.321464 6.597819 6.981228 7.243485 7.871764 5.238464 4.343763 2.857709 2.449691 2.455081 1.414624 1.413773 0.000000 4.758984 2.155447 3.532497 1.122185 2.755380 2.186844 3.360568 2.828875 2.767239 3.498387 4.663265 4.948529 5.879472 6.291996 7.046553 7.232826 0.000000 3.750572 2.114676 2.853805 1.103766 3.405335 2.186274 3.932601 3.501815 2.666354 2.649510 3.457089 3.797342 4.548000 5.033795 5.622407 5.835418 1.789539 0.000000 6.313856 2.115233 4.973526 3.406474 1.107076 3.930419 2.186919 3.503583 2.631383 4.019911 4.528639 3.998588 5.916913 5.068598 6.678223 6.331070 3.752741 4.217032 0.000000 6.202648 2.161334 4.760202 2.762296 1.122826 3.365430 2.184242 2.831307 2.751295 4.227178 5.199914 5.050874 6.588128 6.315526 7.595283 7.489824 2.580698 3.756003 1.795122 0.000000 6.036231 2.765879 5.168864 2.168413 3.348054 1.107437 2.816272 2.182601 4.121588 4.519498 4.791816 4.337925 5.980771 5.225472 6.651138 6.334295 3.095388 2.485706 4.159984 4.052090 0.000000 6.201733 3.444774 5.315215 2.173856 3.931118 1.106988 3.501263 2.196653 4.639568 5.082122 5.754133 5.663951 6.898805 6.721465 7.790774 7.722022 2.487500 2.521425 4.974434 4.177136 1.786783 0.000000 8.071824 3.447629 6.738476 3.931738 2.175380 3.501641 1.107146 2.197280 4.619973 5.942326 6.484044 5.815121 7.906574 6.760475 8.618706 8.127101 4.170515 4.975155 2.525344 2.481225 3.839377 4.358813 0.000000 7.258653 2.770344 6.096791 3.351008 2.169277 2.815326 1.107545 2.181035 4.111139 5.120092 5.330742 4.460264 6.698443 5.258087 7.247532 6.637221 4.049385 4.166909 2.482174 3.093694 2.647462 3.837419 1.787300 0.000000 7.310316 3.370083 6.054501 2.823306 2.825297 2.180294 2.180140 1.110084 4.586554 5.682423 6.552576 6.301550 7.911044 7.458833 8.857311 8.669297 2.653979 3.834469 3.840555 2.657877 3.094750 2.501632 2.501518 3.093483 0.000000 8.040221 3.943580 6.917402 3.505784 3.505035 2.195678 2.193337 1.106427 5.394919 6.323602 6.844097 6.288910 8.172728 7.202137 8.891185 8.470867 3.844007 4.352532 4.351258 3.844007 2.510580 2.560077 2.557763 2.505784 1.781647 0.000000 3.803266 2.164345 2.341727 2.738913 2.799880 4.191262 4.233304 4.607891 1.116215 2.147617 3.498030 4.052716 4.651458 5.440757 5.896396 6.235795 2.559215 3.002041 3.101417 2.633069 4.719560 4.847464 4.908879 4.760777 4.570993 5.705210 0.000000 4.380839 2.106380 3.130622 3.407125 2.582852 4.600283 4.012759 4.881667 1.107055 2.158145 2.803060 2.890606 4.054049 4.145960 5.019102 5.067973 3.733343 3.692232 2.274410 2.965093 4.781712 5.514495 4.657052 4.194554 5.164576 5.880194 1.796028 0.000000 4.791697 2.323005 3.978250 3.403476 3.184055 4.021294 3.835994 4.603120 2.569890 2.683067 2.173226 1.095569 3.437573 2.182440 3.913936 3.446064 4.332450 3.430149 3.040906 4.157252 3.598088 4.986487 4.728232 3.382134 5.358777 5.312964 3.682714 2.487729 0.000000 2.129337 5.205349 2.901620 5.577920 6.531913 6.775700 7.604971 7.901672 4.273363 2.796430 2.182696 3.441411 1.090183 3.917767 2.171773 3.440277 6.079226 4.815194 6.553556 7.008197 6.582083 7.268005 8.564214 7.472027 8.342890 8.767435 4.785643 4.525205 4.339815 0.000000 6.281026 4.811806 5.923908 5.750858 5.496247 6.066018 5.822548 6.641189 4.969986 4.677706 3.457157 2.171403 3.923582 1.096029 3.436675 2.180307 6.763291 5.599324 5.133859 6.539972 5.311403 6.956951 6.589143 5.020115 7.557906 7.089069 6.079554 4.666964 2.511089 5.013727 0.000000 4.565536 6.687645 5.245345 7.239169 7.913641 8.144258 8.769481 9.228439 6.020224 4.730934 3.453021 3.915158 2.169833 3.436262 1.096063 2.178609 7.981083 6.524258 7.745894 8.629125 7.642802 8.723518 9.710797 8.337247 9.888679 9.934851 6.793547 6.000362 5.009926 2.493030 4.345417 0.000000 6.202632 6.555544 6.407546 7.323164 7.526764 7.874852 8.074042 8.733469 6.299393 5.439664 3.953764 3.443682 3.447512 2.184023 2.182630 1.096056 8.269162 6.845914 7.206891 8.461139 7.145056 8.610800 8.922681 7.375855 9.584680 9.255584 7.310556 6.071449 4.354396 4.344258 2.516962 2.513674 0.000000 0.991625 5.198508 1.927271 4.946762 6.499425 6.303077 7.617698 7.481383 4.274140 3.105976 3.855935 5.226340 3.774434 6.231014 5.081026 6.179563 4.927346 4.133343 6.896038 6.553912 6.544809 6.451190 8.550610 7.874353 7.561287 8.430987 4.127350 5.017445 5.653837 3.009741 7.253192 5.429490 7.173103 0.000000 0.8294678 0.3146422 0.2579245 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8055 LenP2D= 26590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.82D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.644045423004 -689.712924265651 -0.068878842647 -689.877812675919 -0.164888410268 -689.888631402017 -0.010818726098 -689.911398722777 -0.022767320761 -689.913777320521 -0.002378597743 -689.913950587689 -0.000173267168 -689.913962854205 -0.000012266516 -689.914105535027 -0.000142680822 -689.914106184363 -0.000000649336 -689.914106310198 -0.000000125835 -689.914106644697 -0.000000334499 -689.914106695426 -0.000000050729 -689.914106697121 -0.000000001695 -689.914106697308 -0.000000000187 -689.914106697347 -0.000000000040 -689.914106697353 -0.000000000006 -689.914106697 17 6.868235917249e+02 -3.787108051371e+03 1.320118704353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14217398e-01 -9.56171017e-02 -1.43442623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 0.027974789 -0.033278331 0.022455726 -0.009552777 -0.006708314 -0.014440988 -0.033986809 -0.004927799 -0.020610936 0.011729112 0.005148147 0.008309601 0.008523069 0.007735250 0.007331817 0.000629112 -0.003311916 0.005095842 -0.001709254 0.005629432 -0.003327476 -0.004647559 0.002405594 0.004295110 0.003161936 0.003995168 0.003506264 -0.005100256 0.015302168 -0.009159438 -0.005817902 -0.012954049 -0.000010909 -0.011444828 0.007715876 0.003833004 0.006391376 -0.007016707 -0.002855067 -0.001969267 0.007625501 0.003132634 0.008342587 -0.002571817 -0.003180183 0.007830343 0.007830921 0.002478713 -0.002379929 -0.001124772 -0.005259964 -0.003334626 0.002007886 -0.003829341 -0.000694280 -0.002756486 0.001163737 -0.002345096 -0.004873113 -0.001781658 0.000619717 0.000073622 -0.001681792 -0.000797344 -0.002013327 0.000181045 -0.001346883 0.000484222 -0.001775254 0.001019767 -0.001598322 -0.000305663 -0.000212633 -0.001901448 -0.002039724 -0.000639728 0.000733171 0.000745547 -0.001239012 -0.001654508 0.003287550 -0.002680649 -0.001332824 0.005368568 -0.000495282 -0.002460888 -0.001329563 0.000464675 -0.001436215 -0.001118243 -0.001272289 0.004476364 0.002359002 0.005063840 -0.000840222 -0.001246862 0.003932501 0.003614301 0.001244993 0.005983576 0.017983438 -0.000836091 0.033986809 0.008109458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.923442913931 -689.923489312531 -0.000046398600 -689.923487531771 0.000001780760 -689.923591468365 -0.000103936593 -689.923591788251 -0.000000319886 -689.923591803309 -0.000000015059 -689.923591882235 -0.000000078926 -689.923591924617 -0.000000042382 -689.923591925115 -0.000000000498 -689.923591925228 -0.000000000113 -689.923591925224 0.000000000004 -689.923591925 11 6.863844695905e+02 -3.769482537468e+03 1.311503979400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 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 -18.798968 -14.046384 -13.988761 -9.945089 -9.924802 -9.917381 -9.916347 -9.908944 -9.905314 -9.901979 -9.901711 -9.898390 -9.897219 -9.889640 -9.888563 -9.886194 -0.976199 -0.843205 -0.799322 -0.766636 -0.715831 -0.680229 -0.675302 -0.668980 -0.633467 -0.566190 -0.557418 -0.547986 -0.537476 -0.496081 -0.487785 -0.477125 -0.437107 -0.427909 -0.410053 -0.407999 -0.403021 -0.393806 -0.383923 -0.370935 -0.366647 -0.364918 -0.358135 -0.343777 -0.340317 -0.331861 -0.320369 -0.317207 -0.310940 -0.298720 -0.292026 -0.278630 -0.271154 -0.268278 -0.244978 -0.224521 -0.220463 -0.202894 -0.164968 -0.073352 -0.031683 0.002761 0.023184 0.074394 0.089387 0.096940 0.101066 0.106063 0.112756 0.115349 0.119795 0.128719 0.132878 0.136533 0.142426 0.148622 0.159356 0.166904 0.175675 0.177781 0.183393 0.184393 0.194625 0.200420 0.202168 0.208401 0.214467 0.216604 0.219628 0.227342 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15.954015 15.956829 15.954720 15.958413 15.958092 15.955986 15.955396 15.955635 15.954312 15.953816 15.957770 15.958466 15.957667 2.498892 1.704837 1.995990 1.590523 1.438949 1.673122 1.435558 1.610728 1.613285 1.587950 1.410496 1.491718 1.477276 1.681289 1.183118 1.303529 1.106687 1.331947 1.423964 1.273585 1.444654 1.108786 1.292107 1.206604 1.248821 1.345810 1.434177 1.356763 1.300140 1.415384 1.368217 1.137045 1.442302 1.126211 1.386285 1.114170 1.384904 1.375754 1.533806 1.879811 1.413980 1.719165 1.677970 1.712025 1.380768 1.699246 2.541060 1.957275 1.278939 1.131433 1.244132 1.240505 1.376134 1.245675 1.208440 1.145401 1.091155 1.391627 1.249242 1.232833 1.205924 1.382897 1.310035 1.397745 1.260719 1.370387 1.295367 1.250027 1.388955 1.646159 1.464739 1.284645 1.288037 1.126510 1.293679 1.481304 1.302791 1.377027 1.312263 1.336851 1.400256 1.407406 1.398078 1.846242 1.548351 1.542664 1.447385 1.813626 1.701158 1.670202 1.890816 1.649166 1.529063 1.571728 1.882540 1.549261 1.921696 1.661669 2.031837 2.005361 2.341415 2.066266 2.444508 2.207973 2.061742 2.019344 1.925455 1.834143 2.184215 2.122870 2.275361 2.127649 2.035602 2.581675 2.146521 2.129546 2.021361 3.091074 2.303533 1.988058 2.301654 2.388201 2.425029 2.424693 2.024566 2.478059 2.071412 2.673094 2.731458 2.633287 3.033326 2.753108 2.899014 2.880859 3.013865 2.971292 2.922141 2.928979 3.005895 2.962091 3.005181 2.854462 2.720277 2.869405 2.719590 2.604961 2.684748 2.624365 2.768633 2.792859 2.775275 2.706432 2.866180 2.670159 2.735083 2.877034 2.781818 2.959733 2.887888 3.743138 2.908158 3.081870 4.176873 4.503140 57.409694 57.410999 57.416698 57.406156 57.411883 57.398330 57.400916 57.397951 57.379136 57.382337 57.392927 57.391008 57.380096 80.064042 80.072200 105.851405 6.863844695905D+02 PT2542.700S 2018-04-14T02:06:07.000+02:00 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 32 33 34 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 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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 -18.79897 -14.04638 -13.98876 -9.94509 -9.92480 -9.91738 -9.91635 -9.90894 -9.90531 -9.90198 -9.90171 -9.89839 -9.89722 -9.88964 -9.88856 -9.88619 -0.97620 -0.84321 -0.79932 -0.76664 -0.71583 -0.68023 -0.67530 -0.66898 -0.63347 -0.56619 -0.55742 -0.54799 -0.53748 -0.49608 -0.48779 -0.47713 -0.43711 -0.42791 -0.41005 -0.40800 -0.40302 -0.39381 -0.38392 -0.37093 -0.36665 -0.36492 -0.35814 -0.34378 -0.34032 -0.33186 -0.32037 -0.31721 -0.31094 -0.29872 -0.29203 -0.27863 -0.27115 -0.26828 -0.24498 -0.22452 -0.22046 -0.20289 -0.16497 -0.07335 -0.03168 0.00276 0.02318 0.07439 0.08939 0.09694 0.10107 0.10606 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6PY 6PZ 17 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85925 0.96316 0.93619 1.08078 1.01959 1.27775 0.38775 0.26794 0.51724 1.15943 0.83083 0.83070 0.77267 0.97356 1.05292 0.97343 0.15739 0.20574 0.13709 1.16030 0.82966 0.93372 0.81785 0.85684 1.00357 0.87893 0.15703 0.17138 0.26956 1.17434 0.81419 0.73101 0.63199 0.91784 0.85677 0.85461 0.15822 0.11912 0.09583 1.17435 0.81420 0.73161 0.62605 0.84791 0.89380 0.88137 0.10514 0.15546 0.12986 1.17429 0.81423 0.72366 0.62587 0.87828 0.90007 0.88216 0.09793 0.15618 0.14496 1.17429 0.81422 0.72370 0.62530 0.89836 0.88489 0.87564 0.13439 0.15765 0.10514 1.17430 0.81428 0.72406 0.61425 0.88069 0.88739 0.88555 0.14556 0.13513 0.13704 1.17432 0.81409 0.73018 0.68168 0.84725 0.93284 0.85978 0.08120 0.21398 0.12992 1.17444 0.81384 0.76965 0.39312 0.89032 0.86213 0.79209 0.06224 0.00179 0.17539 1.17437 0.81387 0.75189 0.46578 0.90124 0.89980 0.79730 -0.13634 -0.14666 0.19317 1.17439 0.81393 0.75437 0.58766 0.96252 0.89694 0.74798 0.17004 0.04676 0.21032 1.17440 0.81398 0.75579 0.56088 0.90167 0.95737 0.74527 0.03402 0.18471 0.22565 1.17440 0.81410 0.75271 0.53167 0.91058 0.92860 0.76949 -0.03154 0.16451 0.23966 1.17441 0.81412 0.75310 0.53271 0.93351 0.90592 0.76718 0.15236 -0.02679 0.23587 1.17443 0.81414 0.75714 0.53329 0.92111 0.91707 0.75833 0.06367 0.06031 0.23593 0.51028 0.31364 0.51715 0.24636 0.51738 0.27213 0.51035 0.31349 0.51191 0.28266 0.51373 0.29225 0.51380 0.29292 0.51220 0.28538 0.51297 0.29779 0.51558 0.27010 0.50848 0.26675 0.51270 0.26285 0.50840 0.19722 0.51151 0.19624 0.51637 0.25965 0.51621 0.25821 0.51612 0.25639 0.48465 0.14295 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H -0.442152 -0.093766 -0.078848 -0.353923 -0.359750 -0.397624 -0.393580 -0.398266 -0.465242 0.064998 0.285583 -0.364921 -0.353746 -0.254176 -0.242389 -0.235421 0.176077 0.236490 0.210491 0.176159 0.205438 0.194023 0.193283 0.202416 0.189236 0.214313 0.224776 0.224449 0.294377 0.292252 0.223976 0.225584 0.227490 0.372393 0.00000 -3.85723289e-01 3.13023764e-02 -7.00256153e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9804 0.0796 -0.1780 0.9996 -88.0676 -86.0206 -97.8651 -1.1438 1.5680 0.0828 2.5835 4.6304 -7.2140 -1.1438 1.5680 0.0828 53.0529 -36.2682 12.7545 32.9908 4.2023 12.2592 -2.1854 1.1735 11.3126 8.4054 -3902.0792 -995.9017 -524.6806 76.7979 113.8955 -10.6502 -64.5106 62.1783 -93.9418 -849.8762 -797.4260 -313.6446 -3.1939 30.4361 13.8251 0 -689.9235919 7.174E-9 4.785E-5 1.9207935,3.4426221,-5.3634156,-0.8504229,1.1657373,0.0615716 C01 [X(C13H18N2O1)] -0.3857233 0.0313024 -0.0700256 @ 0.000019124 0.000108465 0.000019318 -0.000146782 0.000043217 -0.000025404 0.000070525 -0.000106161 -0.000054039 0.000029758 0.000088141 -0.000037448 0.000135330 -0.000073280 0.000087267 0.000025778 -0.000020018 0.000051778 0.000014036 0.000049161 0.000009614 -0.000056335 -0.000041378 -0.000013955 0.000098215 -0.000088632 0.000058735 -0.000093295 0.000225039 -0.000064144 0.000086933 -0.000073200 0.000053526 0.000003705 0.000031578 -0.000036957 -0.000017179 0.000039291 -0.000005138 0.000039348 -0.000026026 0.000014207 -0.000038982 -0.000007333 0.000000138 -0.000030234 0.000001689 0.000002910 -0.000022266 -0.000037948 0.000003726 -0.000015242 -0.000027618 0.000004395 -0.000025380 0.000018208 -0.000014249 -0.000022397 0.000005238 -0.000023424 0.000002173 -0.000012376 -0.000003513 -0.000016359 -0.000002654 -0.000018844 -0.000007892 -0.000028083 0.000020796 0.000000592 -0.000010541 0.000015133 0.000016376 -0.000002663 -0.000000508 0.000025698 -0.000002163 -0.000002392 -0.000003245 0.000020144 -0.000012947 -0.000015095 0.000014289 -0.000009098 0.000001303 -0.000005456 0.000010181 0.000002726 0.000000175 -0.000013137 -0.000012757 -0.000015540 0.000011247 -0.000011067 0.000008352 -0.000008249 -0.000008085 -0.000014262 -0.000000518 -0.000029027 -0.000057655 -0.000019006 200.1518999999999 AuxInfo=1/0/N:16,8,14,15,6,7,12,13,4,5,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,14.2/rA:34ONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000288885 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,8,14,15,6,7,12,13,4,5,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,14.2/rA:34ONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13208.inp" -scrdir="/scratch/" chk=000288885-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 000288885 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000533 0.000141 0.073215 0.029568 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.577860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.6704809792 196 456 196 59 59 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,8,14,15,6,7,12,13,4,5,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,14.2/rA:34ONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.642929 0.000000 1.468223 3.369777 0.000000 4.577157 1.487556 3.434811 0.000000 6.000383 1.488284 4.633978 2.461032 0.000000 5.921769 2.494948 4.906795 1.541238 2.933070 0.000000 7.111800 2.497688 5.834999 2.934411 1.542011 2.531554 0.000000 7.103375 2.945071 5.912873 2.539987 2.540715 1.545272 1.545317 0.000000 3.710243 1.489721 2.347933 2.473804 2.451080 3.835762 3.822623 4.353410 0.000000 2.350448 2.538072 1.327783 3.064614 3.837861 4.440137 5.022732 5.350356 1.534043 0.000000 2.896634 3.275553 2.553021 3.955426 4.545217 5.045339 5.536024 6.000286 2.615232 1.487758 0.000000 4.284072 3.126059 3.768100 4.048866 4.163923 4.803283 4.907271 5.572940 2.968607 2.507010 1.427975 0.000000 2.800974 4.683406 3.150101 5.220105 5.969591 6.296810 6.951288 7.358999 3.917623 2.565121 1.428376 2.450886 0.000000 5.248688 4.444385 4.998831 5.330197 5.353593 5.880375 5.906358 6.625325 4.359802 3.811293 2.468510 1.409219 2.827609 0.000000 4.133237 5.644660 4.552247 6.264904 6.846162 7.150976 7.683155 8.181321 5.049085 3.847586 2.464838 2.819105 1.410934 2.441200 0.000000 5.196869 5.558486 5.324681 6.321464 6.597818 6.981229 7.243485 7.871764 5.238464 4.343763 2.857709 2.449691 2.455081 1.414624 1.413774 0.000000 4.758984 2.155447 3.532497 1.122185 2.755380 2.186844 3.360569 2.828875 2.767239 3.498387 4.663266 4.948529 5.879471 6.291997 7.046553 7.232827 0.000000 3.750572 2.114676 2.853804 1.103767 3.405335 2.186275 3.932601 3.501815 2.666355 2.649509 3.457089 3.797342 4.547999 5.033796 5.622407 5.835418 1.789539 0.000000 6.313855 2.115233 4.973526 3.406473 1.107076 3.930419 2.186919 3.503583 2.631382 4.019911 4.528639 3.998588 5.916912 5.068597 6.678223 6.331069 3.752741 4.217032 0.000000 6.202648 2.161334 4.760202 2.762296 1.122826 3.365431 2.184242 2.831307 2.751296 4.227178 5.199914 5.050874 6.588127 6.315526 7.595283 7.489824 2.580699 3.756003 1.795121 0.000000 6.036232 2.765879 5.168865 2.168413 3.348054 1.107437 2.816272 2.182601 4.121589 4.519498 4.791816 4.337925 5.980771 5.225472 6.651138 6.334295 3.095388 2.485706 4.159983 4.052090 0.000000 6.201734 3.444774 5.315215 2.173856 3.931118 1.106988 3.501263 2.196653 4.639568 5.082122 5.754133 5.663951 6.898805 6.721465 7.790774 7.722022 2.487500 2.521426 4.974434 4.177137 1.786783 0.000000 8.071824 3.447629 6.738476 3.931738 2.175380 3.501642 1.107147 2.197280 4.619974 5.942326 6.484044 5.815121 7.906574 6.760475 8.618707 8.127101 4.170516 4.975156 2.525344 2.481225 3.839376 4.358813 0.000000 7.258653 2.770345 6.096791 3.351008 2.169277 2.815327 1.107546 2.181035 4.111139 5.120092 5.330743 4.460264 6.698443 5.258087 7.247532 6.637221 4.049386 4.166910 2.482174 3.093694 2.647462 3.837419 1.787300 0.000000 7.310316 3.370083 6.054501 2.823306 2.825297 2.180293 2.180141 1.110084 4.586555 5.682423 6.552576 6.301550 7.911043 7.458833 8.857311 8.669296 2.653979 3.834469 3.840555 2.657877 3.094750 2.501632 2.501518 3.093483 0.000000 8.040221 3.943580 6.917402 3.505784 3.505035 2.195677 2.193336 1.106427 5.394919 6.323601 6.844097 6.288910 8.172727 7.202137 8.891185 8.470867 3.844007 4.352532 4.351258 3.844006 2.510580 2.560077 2.557763 2.505784 1.781646 0.000000 3.803267 2.164345 2.341727 2.738913 2.799880 4.191262 4.233304 4.607891 1.116215 2.147617 3.498031 4.052716 4.651458 5.440758 5.896396 6.235795 2.559215 3.002042 3.101417 2.633068 4.719560 4.847465 4.908880 4.760778 4.570993 5.705210 0.000000 4.380838 2.106380 3.130622 3.407125 2.582853 4.600284 4.012759 4.881667 1.107055 2.158144 2.803059 2.890607 4.054048 4.145961 5.019102 5.067972 3.733343 3.692232 2.274411 2.965093 4.781712 5.514496 4.657053 4.194555 5.164576 5.880194 1.796028 0.000000 4.791697 2.323005 3.978249 3.403476 3.184055 4.021294 3.835995 4.603120 2.569891 2.683067 2.173226 1.095569 3.437572 2.182439 3.913936 3.446064 4.332450 3.430149 3.040906 4.157252 3.598088 4.986488 4.728233 3.382135 5.358777 5.312964 3.682715 2.487730 0.000000 2.129337 5.205349 2.901619 5.577920 6.531913 6.775701 7.604971 7.901673 4.273363 2.796430 2.182696 3.441411 1.090183 3.917768 2.171773 3.440277 6.079226 4.815194 6.553556 7.008197 6.582084 7.268005 8.564214 7.472027 8.342890 8.767435 4.785644 4.525204 4.339815 0.000000 6.281026 4.811805 5.923908 5.750857 5.496246 6.066018 5.822547 6.641188 4.969986 4.677706 3.457156 2.171402 3.923582 1.096028 3.436676 2.180307 6.763290 5.599323 5.133858 6.539971 5.311403 6.956950 6.589143 5.020114 7.557905 7.089068 6.079554 4.666964 2.511088 5.013727 0.000000 4.565536 6.687645 5.245345 7.239169 7.913641 8.144258 8.769481 9.228439 6.020224 4.730935 3.453021 3.915158 2.169834 3.436263 1.096062 2.178609 7.981083 6.524258 7.745893 8.629125 7.642802 8.723518 9.710797 8.337247 9.888679 9.934850 6.793547 6.000361 5.009926 2.493030 4.345417 0.000000 6.202632 6.555544 6.407545 7.323163 7.526764 7.874852 8.074041 8.733469 6.299392 5.439663 3.953764 3.443681 3.447512 2.184022 2.182630 1.096056 8.269162 6.845914 7.206890 8.461138 7.145056 8.610800 8.922681 7.375855 9.584680 9.255584 7.310556 6.071448 4.354395 4.344257 2.516962 2.513674 0.000000 0.991625 5.198508 1.927271 4.946763 6.499425 6.303077 7.617698 7.481383 4.274140 3.105976 3.855935 5.226340 3.774435 6.231015 5.081026 6.179564 4.927345 4.133343 6.896037 6.553912 6.544810 6.451191 8.550610 7.874354 7.561287 8.430986 4.127350 5.017444 5.653837 3.009742 7.253192 5.429491 7.173103 0.000000 C13H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,8,14,15,6,7,12,13,4,5,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,14.2/rA:34ONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8294677 0.3146422 0.2579245 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= 8778 NPrTT= 44346 LenC2= 8055 LenP2D= 26590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.82D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.661917619289 -689.754365225788 -0.092447606499 -689.861993604287 -0.107628378499 -689.433244696661 0.428748907626 -689.874775900087 -0.441531203427 -689.922003499962 -0.047227599875 -689.923023495288 -0.001019995326 -689.923315230546 -0.000291735259 -689.923329932114 -0.000014701567 -689.923333280473 -0.000003348360 -689.923424854329 -0.000091573856 -689.923424963152 -0.000000108822 -689.923424949521 0.000000013631 -689.923425114256 -0.000000164735 -689.923425125596 -0.000000011339 -689.923425126099 -0.000000000503 -689.923425126135 -0.000000000036 -689.923425126154 -0.000000000019 -689.923425126 18 6.863853563328e+02 -3.769483511806e+03 1.311504249368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 4.33D+02 1.50D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.41D+02 2.26D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 6.21D-01 9.84D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.14D-04 1.14D-03. 58 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 3.61D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 4.02D-12 1.60D-07. 1 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 1.17D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.452 5.310 181.491 -12.492 1.395 105.115 306.602 10.359 385.870 -36.262 5.956 171.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2064.100S 2018-04-14T02:15:16.000+02:00 -18.79897 -14.04640 -13.98873 -9.94510 -9.92481 -9.91738 -9.91632 -9.90891 -9.90531 -9.90197 -9.90170 -9.89838 -9.89721 -9.88963 -9.88856 -9.88618 -0.97620 -0.84319 -0.79932 -0.76662 -0.71583 -0.68023 -0.67530 -0.66898 -0.63347 -0.56619 -0.55741 -0.54798 -0.53747 -0.49608 -0.48777 -0.47711 -0.43707 -0.42790 -0.41005 -0.40800 -0.40302 -0.39380 -0.38392 -0.37094 -0.36665 -0.36492 -0.35814 -0.34378 -0.34032 -0.33186 -0.32037 -0.31720 -0.31094 -0.29872 -0.29203 -0.27863 -0.27115 -0.26828 -0.24498 -0.22453 -0.22047 -0.20290 -0.16497 -0.07335 -0.03169 0.00276 0.02318 0.07439 0.08942 0.09695 0.10107 0.10607 0.11276 0.11536 0.11980 0.12873 0.13289 0.13655 0.14243 0.14863 0.15936 0.16690 0.17567 0.17778 0.18340 0.18440 0.19462 0.20043 0.20216 0.20840 0.21447 0.21661 0.21963 0.22734 0.24065 0.24525 0.25123 0.26393 0.27716 0.28483 0.29182 0.30071 0.30129 0.30931 0.32164 0.32684 0.33926 0.34451 0.34724 0.35596 0.36738 0.37141 0.37374 0.37860 0.38520 0.40061 0.40272 0.41392 0.41836 0.42740 0.43256 0.43473 0.44363 0.45005 0.46010 0.47325 0.48031 0.49651 0.50257 0.50714 0.52371 0.53366 0.55699 0.57004 0.58888 0.59063 0.61635 0.62655 0.63754 0.64393 0.66446 0.67864 0.71523 0.72191 0.74728 0.77212 0.79127 0.83764 0.85570 0.86278 0.86620 0.89976 0.91716 0.93550 0.94464 0.96759 0.97460 0.97654 1.00965 1.01759 1.03637 1.04969 1.06768 1.07666 1.09588 1.11077 1.13653 1.14596 1.16187 1.16418 1.17604 1.19228 1.21215 1.24038 1.24192 1.29908 1.34503 1.37051 1.42277 1.45468 1.45949 1.51378 1.57561 1.65776 22.34317 22.49468 22.53499 22.56247 22.59189 22.59848 22.61780 22.64270 22.67294 22.67909 22.69540 22.70532 22.78535 31.49725 31.55424 41.45283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H -0.442131 -0.093475 -0.078724 -0.354156 -0.359541 -0.396974 -0.393360 -0.398789 -0.465237 0.064676 0.285721 -0.365002 -0.353678 -0.254169 -0.242345 -0.235435 0.175976 0.236495 0.210416 0.176049 0.205256 0.193934 0.193260 0.202332 0.189305 0.214343 0.224752 0.224494 0.294393 0.292218 0.223969 0.225564 0.227475 0.372389 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 O N N C C C C C C C C C C C C C -0.069742 -0.093475 -0.078724 0.058316 0.026924 0.002216 0.002232 0.004860 -0.015992 0.064676 0.285721 -0.070609 -0.061460 -0.030201 -0.016782 -0.007961 0.00000 3.83651782e-01 9.66982487e-03 -8.63155468e-02 1.89451704e+02 5.30986126e+00 1.81491315e+02 -1.24918859e+01 1.39469679e+00 1.05114772e+02 -25.8276 -14.3160 -10.0766 -0.0004 -0.0003 0.0002 12.5404 34.2954 41.6272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0158 34.2539 41.5595 73.6859 135.2818 142.5789 217.0426 221.0937 256.2744 270.7083 288.0395 311.1555 356.1483 381.6480 400.6153 404.4776 443.5057 452.8290 467.6494 483.1470 547.8925 614.6168 616.0110 688.1416 700.8599 723.6102 754.7186 787.9663 801.1340 849.4117 852.2203 862.7197 873.8593 903.5803 946.8235 954.7494 980.4918 986.1065 994.9644 1000.1075 1005.3328 1027.0102 1046.2495 1067.8215 1079.1658 1087.8217 1097.7618 1119.4712 1148.3486 1149.4681 1173.8302 1193.2016 1203.4784 1248.3671 1261.6962 1263.1232 1268.4292 1287.4162 1297.5740 1328.6182 1333.8587 1337.7950 1340.5147 1349.5567 1364.5386 1377.9431 1388.5178 1435.3886 1449.3300 1453.9239 1459.5485 1464.4509 1466.5804 1478.0604 1480.8631 1570.7176 1578.8165 1608.8450 2824.7616 2839.4363 2898.8917 2966.3225 2982.6504 2984.9340 3014.8338 3018.0884 3034.3227 3043.6492 3049.9218 3054.1693 3119.5388 3128.8280 3140.2379 3157.4561 3203.7122 3558.8546 3.2043 3.6474 4.0020 4.6931 3.2607 4.0336 3.4281 2.1967 3.7177 6.5027 2.7291 3.5533 2.7279 1.7826 2.6524 2.9198 2.9241 3.2376 1.4130 3.5434 1.9616 4.4613 4.7105 5.3960 1.7500 5.4552 3.0097 2.1135 1.5320 1.5109 2.7901 1.2551 4.2195 2.4748 1.4310 1.3030 2.5109 3.3424 1.5340 2.1799 1.4086 2.9419 2.1897 2.3484 1.4433 1.6769 2.4983 2.5869 2.4502 1.2796 1.0580 1.3303 1.1351 1.5637 1.6673 1.9629 1.2346 1.2873 1.3426 1.2564 1.3529 1.3738 1.4559 1.4992 1.4123 5.5549 1.4859 2.2592 1.0922 1.0928 1.0870 1.0981 1.0774 1.3214 1.6056 5.4635 6.2155 5.7619 1.0714 1.0705 1.0676 1.0631 1.0618 1.0614 1.0881 1.0897 1.0956 1.1025 1.0916 1.1005 1.0860 1.0897 1.0944 1.1000 1.0941 1.0674 0.0005 0.0025 0.0041 0.0150 0.0352 0.0483 0.0951 0.0633 0.1439 0.2808 0.1334 0.2027 0.2039 0.1530 0.2508 0.2814 0.3389 0.3911 0.1821 0.4873 0.3469 0.9929 1.0532 1.5055 0.5065 1.6829 1.0101 0.7732 0.5793 0.6423 1.1939 0.5504 1.8984 1.1905 0.7558 0.6998 1.4222 1.9149 0.8947 1.2847 0.8388 1.8282 1.4122 1.5777 0.9903 1.1691 1.7738 1.9101 1.9037 0.9962 0.8589 1.1159 0.9686 1.4358 1.5638 1.8452 1.1704 1.2571 1.3319 1.3067 1.4182 1.4486 1.5415 1.6087 1.5493 6.2143 1.6879 2.7424 1.3517 1.3610 1.3643 1.3876 1.3654 1.7009 2.0746 7.9418 9.1282 8.7871 5.0368 5.0852 5.2860 5.5114 5.5656 5.5716 5.8272 5.8482 5.9434 6.0176 5.9828 6.0484 6.2266 6.2850 6.3585 6.4615 6.6161 7.9649 0.2663 0.0614 0.2965 0.2074 1.2657 2.6811 0.1944 0.3950 0.5286 0.3307 1.8206 3.1846 5.3285 3.8720 14.3957 21.3608 1.6339 5.0620 79.9568 2.5780 7.9532 22.8163 14.3749 21.2704 66.3270 11.4149 28.5834 32.9184 1.6958 2.6387 10.4059 1.4317 103.6515 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