Gaussian 09 GINC-KIMIK2080 CBGUSER 000290173 EM64L-G09RevD.01 12-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 277.1940609999998 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,9,12,8,7,11,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,13.3,15.1,18.4,19.1/rA:37S1P4OON1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;s3s4;s6;s2s7;s2;s6s9;s2;s5s7;s11;s11;s3;s4;s13;s14;s17s18;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13260.inp" -scrdir="/scratch/" chk=000290173.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 000290173 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 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 2 8 9 11 6 15 6 16 12 7 10 8 12 20 21 22 10 23 24 25 26 13 14 17 27 18 28 29 30 31 32 33 34 19 35 19 36 37 1.9417 1.8902 1.8848 1.8487 1.4248 1.4428 1.4351 1.4432 1.154 1.5633 1.5365 1.5261 1.4622 1.1326 1.1111 1.1116 1.5169 1.1111 1.1077 1.1128 1.1177 1.3977 1.3931 1.3975 1.0919 1.403 1.0984 1.0975 1.0938 1.0945 1.0934 1.0958 1.0959 1.4014 1.0884 1.396 1.0893 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 8 8 9 6 6 3 3 3 4 4 7 6 6 6 8 8 12 2 2 2 7 7 21 2 2 2 10 10 23 6 6 6 9 9 25 2 2 13 11 11 17 11 11 18 3 3 3 29 29 30 4 4 4 32 32 33 13 13 19 14 14 19 17 17 18 2 2 2 2 2 2 3 4 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 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 8 9 11 9 11 11 15 16 4 7 10 7 10 10 8 12 20 12 20 20 7 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 14 14 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 19 36 36 18 37 37 114.1149 114.1895 114.2294 103.8967 104.1635 105.0794 117.8305 116.2829 108.5676 113.7976 102.366 101.6861 115.1323 115.5522 112.4349 110.3582 106.8055 112.6929 106.7714 107.4074 111.6329 109.6233 109.0088 109.3168 110.7479 106.3687 108.7016 109.3862 110.4003 110.5863 111.308 106.4371 113.0021 108.901 108.9449 110.0908 112.0435 103.3885 119.9798 118.8244 121.1958 119.3241 122.0307 118.6452 119.1971 121.9716 118.8313 102.5087 111.0545 109.1658 111.1412 110.4585 112.097 109.3523 110.7124 102.8252 111.1901 111.3121 111.1472 120.0138 120.1083 119.8779 120.1176 119.7025 120.1799 120.1516 119.8072 120.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 5 5 12 12 7 7 1 1 -1 -2 182.0109 estimate D2E/DX2|estimate D2E/DX2 180.7603 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 15 15 15 6 6 6 16 16 16 6 6 6 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 7 7 7 6 6 6 12 12 12 20 20 20 2 2 2 23 23 23 24 24 24 2 2 14 14 2 2 13 13 11 11 27 27 11 11 28 28 13 13 35 35 14 14 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 15 15 15 6 6 6 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 13 14 13 14 13 14 4 7 10 29 30 31 3 7 10 32 33 34 8 12 20 8 12 20 8 12 20 9 25 26 9 25 26 9 25 26 2 21 22 2 21 22 2 21 22 6 25 26 6 25 26 6 25 26 17 27 17 27 18 28 18 28 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 -78.1148 160.6067 44.5488 46.8605 -74.418 169.5241 156.6669 35.3883 -80.6696 75.8376 -45.0028 -161.8048 -49.0899 -169.9302 73.2677 -158.2203 80.9394 -35.8627 -179.8797 0.2015 -54.7342 125.347 54.2029 -125.7159 -60.2587 52.178 177.5792 162.1517 43.3833 -80.7096 -56.1282 -176.4032 57.8959 -78.911 43.9351 162.7279 -179.9973 53.2476 -63.2016 -63.4718 169.773 53.3239 61.9509 -64.8043 178.7466 168.871 46.2008 -65.9035 51.2949 -71.3753 176.5204 -66.8868 170.4431 58.3387 -52.9128 68.5435 -174.5764 72.5806 -165.9631 -49.083 -169.7288 -48.2725 68.6075 59.9093 -178.0859 -63.6231 -179.9923 -57.9875 56.4753 -61.8966 60.1082 174.571 -179.9022 0.163 0.0146 -179.9202 179.8994 -0.1169 -0.0184 179.9653 -0.0014 -179.9663 179.9356 -0.0293 0.009 179.9899 -179.9752 0.0056 -0.0077 -179.9892 179.9573 -0.0242 0.0038 179.9853 -179.9769 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61876 LenC2= 11218 LenP2D= 35089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00521 0.00566 0.00636 0.00762 0.01128 0.01500 0.01541 0.01864 0.02009 0.02080 0.02091 0.02099 0.02105 0.02112 0.02121 0.02122 0.02151 0.02640 0.03833 0.04296 0.04680 0.04827 0.04909 0.05397 0.05481 0.06068 0.06538 0.06641 0.07355 0.07623 0.08028 0.08193 0.08414 0.08460 0.08581 0.08731 0.09273 0.09531 0.09965 0.10005 0.10566 0.10673 0.10771 0.12714 0.14357 0.15545 0.15706 0.15918 0.16000 0.16000 0.16000 0.16006 0.16014 0.16019 0.16078 0.16168 0.16886 0.18340 0.18985 0.19394 0.20232 0.21489 0.21930 0.21996 0.22066 0.22720 0.23821 0.24781 0.25798 0.26027 0.28189 0.29074 0.30198 0.30785 0.31600 0.31834 0.32346 0.32448 0.32487 0.32626 0.32895 0.33863 0.33967 0.34145 0.34192 0.34328 0.34407 0.34519 0.34689 0.34835 0.34936 0.35069 0.36757 0.39176 0.39392 0.40911 0.41636 0.42128 0.44722 0.45556 0.45894 0.46294 0.47540 1.17679 RFO step: Lambda=-7.78201854D-08. 1 2 0.00079741 0.00000068 0.00000064 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.96824 3.58010 3.57145 3.54500 2.74371 2.78866 2.78815 2.78417 2.25317 2.96722 2.91548 2.93688 2.79090 2.09540 2.08234 2.08253 2.91026 2.08290 2.08564 2.08804 2.08835 2.67715 2.66779 2.67049 2.07500 2.67136 2.07406 2.07967 2.09047 2.09008 2.09317 2.08774 2.08055 2.67439 2.07034 2.67258 2.06998 2.07070 2.00551 1.98611 1.99273 1.78284 1.82360 1.85168 2.03363 2.00186 1.93843 1.96755 1.82107 1.78244 1.97712 1.98236 1.97096 1.93548 1.85168 1.98431 1.85174 1.85883 1.99310 1.87302 1.86485 1.88760 1.93268 1.91081 1.94003 1.85461 1.87967 1.93482 1.95060 1.90061 1.97629 1.88829 1.89102 1.91893 1.92420 1.86113 2.11177 2.06715 2.10425 2.08705 2.10968 2.08645 2.08786 2.07125 2.12408 1.83220 1.94072 1.93906 1.91981 1.90270 1.92690 1.94728 1.93484 1.83873 1.90771 1.91060 1.92380 2.09559 2.09166 2.09593 2.09680 2.08993 2.09646 2.09482 2.09296 2.09540 3.20762 3.16267 -1.40080 2.79048 0.74235 0.75836 -1.33354 2.90151 2.68510 0.59321 -1.45493 1.36338 -0.74325 -2.77767 -0.80876 -2.91539 1.33337 -2.71416 1.46239 -0.57203 3.13524 -0.00063 -0.94268 2.20464 0.93361 -2.20225 -1.07713 0.91113 3.07003 2.87562 0.80026 -1.35340 -0.98886 -3.09055 1.05391 -1.30511 0.82551 2.90640 3.13859 0.88817 -1.12336 -1.06332 2.96945 0.95792 1.07183 -1.17858 3.09307 2.96481 0.83324 -1.17812 0.85436 -1.27721 2.99462 -1.16907 2.98255 0.97119 -0.90873 1.17497 -3.01454 1.31624 -2.88325 -0.78957 -2.92993 -0.84623 1.24745 1.05445 -3.11435 -1.06728 3.11313 -1.05568 0.99139 -1.04624 1.06815 3.11522 -3.13463 0.00706 0.00111 -3.14039 3.13498 -0.00578 -0.00091 3.14151 -0.00051 -3.14150 3.14099 0.00000 0.00011 -3.14158 3.14084 -0.00085 -0.00028 -3.14130 3.14070 -0.00032 0.00049 3.14150 -3.14101 0.00001 -0.00007 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00006 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00006 0.00006 -0.00005 0.00004 -0.00002 -0.00001 0.00007 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00003 -0.00002 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-0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00007 -0.00002 -0.00002 -0.00013 -0.00007 0.00009 0.00016 0.00002 -0.00006 0.00024 -0.00010 -0.00020 0.00030 0.00005 -0.00005 -0.00006 -0.00004 0.00000 -0.00008 0.00001 -0.00003 0.00004 0.00008 -0.00003 0.00006 -0.00005 0.00001 -0.00003 0.00005 0.00003 -0.00003 -0.00003 -0.00003 0.00008 -0.00003 0.00008 0.00000 -0.00020 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00007 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00006 0.00001 -0.00004 -0.00003 0.00008 0.00006 -0.00011 -0.00011 0.00003 0.00005 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00039 -0.00019 -0.00017 -0.00021 -0.00027 -0.00022 -0.00025 -0.00031 -0.00022 -0.00026 -0.00032 0.00028 0.00032 0.00038 0.00037 0.00041 0.00047 0.00030 0.00034 0.00041 0.00011 0.00015 0.00002 0.00007 0.00018 0.00023 0.00032 0.00032 0.00048 0.00036 0.00036 0.00032 0.00056 0.00033 0.00044 0.00200 0.00196 0.00198 0.00044 0.00055 0.00049 0.00031 0.00043 0.00037 0.00018 0.00030 0.00024 -0.00042 -0.00051 -0.00045 -0.00017 -0.00027 -0.00020 -0.00003 -0.00013 -0.00007 0.00000 0.00006 0.00010 -0.00015 -0.00008 -0.00004 -0.00004 0.00002 0.00006 -0.00028 -0.00020 -0.00011 -0.00032 -0.00025 -0.00015 -0.00032 -0.00025 -0.00015 0.00006 0.00004 0.00001 -0.00001 -0.00005 -0.00008 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.96805 3.58007 3.57147 3.54498 2.74367 2.78860 2.78822 2.78406 2.25317 2.96727 2.91546 2.93692 2.79088 2.09547 2.08235 2.08252 2.91035 2.08291 2.08562 2.08803 2.08836 2.67713 2.66775 2.67044 2.07498 2.67136 2.07406 2.07965 2.09043 2.09005 2.09313 2.08772 2.08053 2.67436 2.07032 2.67252 2.06996 2.07069 2.00538 1.98604 1.99282 1.78300 1.82362 1.85162 2.03387 2.00177 1.93823 1.96785 1.82112 1.78240 1.97706 1.98231 1.97096 1.93540 1.85169 1.98428 1.85179 1.85891 1.99307 1.87308 1.86480 1.88760 1.93265 1.91086 1.94006 1.85458 1.87964 1.93479 1.95068 1.90058 1.97637 1.88828 1.89082 1.91896 1.92425 1.86117 2.11177 2.06715 2.10425 2.08702 2.10964 2.08652 2.08786 2.07126 2.12406 1.83216 1.94075 1.93912 1.91982 1.90266 1.92687 1.94737 1.93489 1.83862 1.90760 1.91063 1.92385 2.09562 2.09166 2.09590 2.09679 2.08995 2.09645 2.09482 2.09296 2.09541 3.20802 3.16248 -1.40098 2.79027 0.74208 0.75814 -1.33379 2.90120 2.68488 0.59295 -1.45525 1.36366 -0.74293 -2.77729 -0.80840 -2.91498 1.33384 -2.71386 1.46274 -0.57162 3.13535 -0.00047 -0.94266 2.20471 0.93379 -2.20202 -1.07681 0.91145 3.07051 2.87598 0.80062 -1.35308 -0.98830 -3.09022 1.05435 -1.30311 0.82747 2.90838 3.13902 0.88873 -1.12287 -1.06301 2.96989 0.95829 1.07202 -1.17828 3.09331 2.96440 0.83273 -1.17857 0.85419 -1.27748 2.99441 -1.16910 2.98241 0.97112 -0.90874 1.17503 -3.01443 1.31609 -2.88333 -0.78961 -2.92998 -0.84621 1.24751 1.05417 -3.11456 -1.06739 3.11280 -1.05592 0.99125 -1.04656 1.06790 3.11507 -3.13457 0.00710 0.00113 -3.14040 3.13493 -0.00587 -0.00091 3.14148 -0.00053 -3.14151 3.14100 0.00002 0.00011 3.14159 3.14087 -0.00083 -0.00027 -3.14129 3.14070 -0.00032 0.00049 3.14150 -3.14100 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.004769 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.301630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 2 8 9 11 6 15 6 16 12 7 10 8 12 20 21 22 10 23 24 25 26 13 14 17 27 18 28 29 30 31 32 33 34 19 35 19 36 37 2.0999 1.8945 1.8899 1.8759 1.4519 1.4757 1.4754 1.4733 1.1923 1.5702 1.5428 1.5541 1.4769 1.1088 1.1019 1.102 1.54 1.1022 1.1037 1.1049 1.1051 1.4167 1.4117 1.4132 1.098 1.4136 1.0975 1.1005 1.1062 1.106 1.1077 1.1048 1.101 1.4152 1.0956 1.4143 1.0954 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 8 8 9 6 6 3 3 3 4 4 7 6 6 6 8 8 12 2 2 2 7 7 21 2 2 2 10 10 23 6 6 6 9 9 25 2 2 13 11 11 17 11 11 18 3 3 3 29 29 30 4 4 4 32 32 33 13 13 19 14 14 19 17 17 18 2 2 2 2 2 2 3 4 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 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 8 9 11 9 11 11 15 16 4 7 10 7 10 10 8 12 20 12 20 20 7 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 14 14 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 19 36 36 18 37 37 114.9071 113.7957 114.1751 102.1494 104.4846 106.0933 116.5184 114.6982 111.064 112.7325 104.3397 102.1265 113.2806 113.5807 112.9277 110.8947 106.0934 113.6928 106.0971 106.5032 114.196 107.316 106.848 108.1514 110.7343 109.4816 111.1558 106.2612 107.697 110.8571 111.7611 108.8971 113.2333 108.1909 108.3475 109.9463 110.2486 106.6347 120.9955 118.4392 120.5645 119.579 120.876 119.545 119.6255 118.6736 121.7009 104.9772 111.195 111.1001 109.9972 109.0164 110.4031 111.5712 110.8581 105.3517 109.3035 109.4692 110.2255 120.0687 119.843 120.0882 120.1377 119.7442 120.1182 120.0246 119.9179 120.0575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 5 12 7 1 -1 183.7833 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 15 15 15 6 6 6 16 16 16 6 6 6 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 7 7 7 6 6 6 12 12 12 20 20 20 2 2 2 23 23 23 24 24 24 2 2 14 14 2 2 13 13 11 11 27 27 11 11 28 28 13 13 35 35 14 14 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 15 15 15 6 6 6 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 13 14 13 14 13 14 4 7 10 29 30 31 3 7 10 32 33 34 8 12 20 8 12 20 8 12 20 9 25 26 9 25 26 9 25 26 2 21 22 2 21 22 2 21 22 6 25 26 6 25 26 6 25 26 17 27 17 27 18 28 18 28 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -80.2602 159.8829 42.5333 43.451 -76.4059 166.2445 153.8452 33.9882 -83.3613 78.1161 -42.5848 -159.1487 -46.3386 -167.0395 76.3966 -155.5101 83.789 -32.7749 179.6359 -0.0359 -54.0116 126.3167 53.4921 -126.1796 -61.715 52.2037 175.8996 164.7606 45.8515 -77.5442 -56.6574 -177.0754 60.3847 -74.7771 47.2983 166.5244 179.8277 50.8887 -64.3638 -60.9238 170.1371 54.8847 61.4115 -67.5276 177.22 169.8711 47.7411 -67.5012 48.9511 -73.1789 171.5788 -66.9827 170.8873 55.645 -52.0664 67.3207 -172.7203 75.4151 -165.1978 -45.2388 -167.8727 -48.4856 71.4734 60.4157 -178.4392 -61.1506 178.369 -60.4859 56.8026 -59.9449 61.2002 178.4888 -179.6009 0.4044 0.0638 -179.9309 179.6209 -0.3314 -0.0523 179.9954 -0.0293 -179.9945 179.9655 0.0003 0.0062 180.0007 179.957 -0.0486 -0.0163 -179.9832 179.9489 -0.0181 0.0279 179.9949 -179.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1940609999998 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5.636891 4.347883 0.000000 7.563503 6.557825 2.056262 3.830399 4.669784 3.359083 4.029297 5.510385 5.799399 4.411975 7.988560 4.216953 8.003985 9.274206 1.100516 4.040452 9.310956 10.420829 10.438529 3.747524 5.694823 6.163545 6.586952 5.991236 4.338105 4.607054 7.155044 9.459920 0.000000 7.075686 5.714622 2.140517 2.602910 4.688593 2.693518 3.140694 4.394217 5.186508 4.124640 6.872695 3.876395 6.696693 8.210850 1.106226 3.114482 7.924556 9.236898 9.112533 2.559862 4.310522 5.065774 6.159721 5.164872 4.299534 4.609849 5.789658 8.546170 1.807629 0.000000 6.528370 5.668827 2.139184 3.613020 3.274969 2.921530 2.842110 4.344582 5.431337 4.194394 7.147191 2.827129 7.315832 8.345223 1.106024 4.442854 8.642000 9.527361 9.659921 2.396319 4.676063 4.764144 6.314586 5.762872 4.567969 4.232253 6.593716 8.455727 1.796565 1.816622 0.000000 6.276960 4.516395 3.480871 2.144188 6.403564 2.892747 4.231330 4.527837 3.007542 2.864548 5.082956 5.368982 4.635609 6.408503 4.396663 1.107655 5.697190 7.210662 6.907221 4.595378 4.203883 5.626189 3.644681 2.326117 2.485699 3.943560 3.741670 6.955760 4.870879 4.135561 5.280630 0.000000 7.020908 5.422447 2.504125 2.133145 6.000789 2.674275 4.082140 4.920742 4.091766 3.254398 6.337920 5.064492 5.982759 7.711539 3.038225 1.104784 7.130708 8.629516 8.377631 4.159508 4.696788 5.945233 4.839769 3.747811 2.811483 4.137953 5.015026 8.165941 3.278848 2.776249 4.081662 1.804578 0.000000 7.296401 5.374396 3.801753 2.059538 6.825730 3.370827 4.411502 4.771864 4.323791 4.068592 5.776396 5.723224 5.054944 7.172030 4.109581 1.100981 5.992665 7.857339 7.348654 4.329714 4.161567 5.773095 5.177155 3.597584 3.915114 5.112472 3.980326 7.836043 4.602542 3.424635 5.005077 1.803326 1.809345 0.000000 6.776488 5.051273 8.000784 5.740053 8.941449 6.640749 6.604765 5.377274 5.412608 6.651958 3.438865 7.854388 2.176737 3.927739 8.629975 6.094383 1.095576 3.443809 2.181234 6.864637 4.586156 5.809244 5.847237 4.634321 7.138461 7.460008 2.499805 5.024939 9.552905 8.081522 8.996276 5.781958 7.198258 5.848800 0.000000 5.354544 5.010205 9.517504 7.955924 8.948765 8.090016 7.626421 6.149570 6.175463 7.606463 3.434162 8.246122 3.926323 2.175930 10.411240 8.705666 3.443987 1.095386 2.180535 8.261464 6.080172 6.086302 6.112118 6.114134 8.351155 7.875172 5.024337 2.533876 11.406700 10.260277 10.462848 8.252040 9.681419 8.946464 4.349885 0.000000 6.899090 5.792934 9.701723 7.681573 9.910152 8.263962 7.996863 6.549123 6.581762 8.014705 3.917331 8.983409 3.442180 3.443424 10.458785 8.202212 2.179563 2.180200 1.095769 8.421223 6.054406 6.693418 6.727912 6.097177 8.619653 8.592593 4.344371 4.365403 11.436234 10.061558 10.677406 7.777948 9.280809 8.143019 2.511002 2.512754 0.000000 0.5314682 0.2147592 0.1730704 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= 233 234 234 234 234 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61876 LenC2= 11141 LenP2D= 34748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 233 233 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1487.22134599014 -1487.29732139182 -0.075975401679 -1487.46251476630 -0.165193374487 -1486.78528298373 0.677231782575 -1487.50605138786 -0.720768404135 -1487.58145961753 -0.075408229662 -1487.58169953125 -0.000239913728 -1487.58183491142 -0.000135380171 -1487.58187091312 -0.000036001692 -1487.58188125733 -0.000010344216 -1487.58188288219 -0.000001624859 -1487.58188182240 0.000001059794 -1487.58188381058 -0.000001988180 -1487.58188399672 -0.000000186144 -1487.58188399998 -0.000000003259 -1487.58188400038 -0.000000000397 -1487.58188400038 -0.000000000001 -1487.58188400033 0.000000000046 -1487.58188400 18 1.482767347552e+03 -7.059123055910e+03 2.309502942227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.17557515e-01 -3.27488090e+00 4.13913574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 15 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003941794 0.072939078 -0.018106787 -0.007926405 -0.059724463 0.013682092 0.008305114 0.009043613 -0.016468869 -0.016488697 -0.001409625 0.016144073 0.040210803 0.077046722 -0.006660454 0.004717370 0.003986749 -0.002557935 0.012856350 -0.006881492 0.009965306 -0.011960542 -0.005955523 0.010678253 -0.006121752 -0.004369029 -0.006811243 0.011326054 0.004583325 -0.010638634 0.011078109 0.003718493 -0.000945697 -0.033455142 -0.068291447 0.007548150 0.001972349 -0.009746321 0.002179363 -0.009161720 0.012645527 -0.002269840 0.007504984 0.000970281 -0.003046763 -0.001033382 -0.004618004 0.003724766 -0.002977307 -0.008718563 0.002117610 -0.005139164 0.007629874 -0.001537981 -0.010248336 -0.006288094 0.002103423 -0.003787727 0.005138584 -0.012362577 0.002031342 0.003333170 -0.005816745 -0.000432809 -0.000036969 -0.007635913 -0.001144814 0.003324151 0.007206803 -0.000664248 0.002922450 0.003717747 -0.001257029 -0.000762245 0.005609259 -0.005276940 -0.004837715 0.004989350 0.004360829 -0.000645444 -0.000119618 0.005697685 -0.002133608 0.000177309 0.005132228 -0.001546015 0.005446984 -0.000514779 -0.005486097 0.006483125 0.004567945 0.002808042 0.007944674 -0.003052285 -0.005532260 -0.008873026 0.004472694 -0.002196260 -0.003777580 0.000120113 -0.007184366 -0.003457125 -0.000612341 -0.004799357 0.001141413 -0.003302815 0.002483123 -0.000363776 -0.003737527 -0.001410283 0.000590862 0.077046722 0.015556934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1487.60653426473 -1487.60654297264 -0.000008707912 -1487.60654284249 0.000000130150 -1487.60654302404 -0.000000181550 -1487.60654302778 -0.000000003740 -1487.60654303068 -0.000000002893 -1487.60654303100 -0.000000000321 -1487.60654303098 0.000000000020 -1487.60654303104 -0.000000000063 -1487.60654303 9 1.481650226606e+03 -6.988774317861e+03 2.274948986742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.023250 -76.423383 -18.793155 -18.789142 -14.014443 -10.033680 -9.971597 -9.956500 -9.951327 -9.948544 -9.936588 -9.936459 -9.931374 -9.928330 -9.926438 -9.925445 -9.922905 -9.922061 -9.921503 -7.623558 -6.399479 -5.650396 -5.636239 -5.635632 -4.615779 -4.614898 -4.614468 -0.990077 -0.929833 -0.837455 -0.797464 -0.778561 -0.728839 -0.716189 -0.693379 -0.682377 -0.648241 -0.644731 -0.614206 -0.593147 -0.564486 -0.561367 -0.539705 -0.511778 -0.485745 -0.481906 -0.468391 -0.455670 -0.437767 -0.426345 -0.420548 -0.415556 -0.405178 -0.401767 -0.395191 -0.392134 -0.389615 -0.385088 -0.377154 -0.372902 -0.356554 -0.350594 -0.342547 -0.322981 -0.320455 -0.316062 -0.310460 -0.300511 -0.297628 -0.292753 -0.288643 -0.268450 -0.247098 -0.245476 -0.244389 -0.239551 -0.178698 -0.174465 -0.067622 -0.055792 -0.024390 -0.019870 -0.013031 0.018853 0.027551 0.034283 0.038298 0.045104 0.063386 0.074849 0.079389 0.086273 0.090974 0.101025 0.109259 0.117818 0.121616 0.125786 0.128338 0.132358 0.133901 0.141670 0.145534 0.148921 0.153412 0.157790 0.162125 0.170339 0.175362 0.181940 0.197436 0.203202 0.206318 0.212618 0.218824 0.226138 0.233094 0.245122 0.253232 0.259003 0.265824 0.272663 0.278885 0.283933 0.293127 0.301906 0.305258 0.305881 0.318252 0.322640 0.327333 0.339303 0.341533 0.347172 0.353100 0.358883 0.370890 0.374553 0.385438 0.393608 0.396831 0.397983 0.403051 0.410723 0.414458 0.432649 0.441589 0.447890 0.455901 0.472273 0.475992 0.495444 0.504696 0.523165 0.526535 0.539450 0.556967 0.569980 0.570632 0.586778 0.596324 0.609618 0.622423 0.635955 0.644163 0.653753 0.656229 0.668780 0.688647 0.706809 0.711190 0.742985 0.750499 0.780697 0.797926 0.813250 0.840085 0.851928 0.873482 0.889246 0.892695 0.905776 0.916618 0.935097 0.955857 0.958557 0.965192 0.985338 0.997059 1.008249 1.016278 1.034508 1.050793 1.062577 1.084562 1.096248 1.112089 1.121145 1.129740 1.134283 1.166811 1.186237 1.190678 1.211537 1.235168 1.247930 1.272010 1.300283 1.337682 1.360202 1.385520 1.407647 1.482657 1.751772 1.810914 4.763343 4.800747 4.873145 5.172451 5.212183 5.259397 6.458137 7.338995 22.299088 22.401925 22.502797 22.518331 22.534525 22.537654 22.547956 22.595858 22.608705 22.627506 22.634964 22.660416 22.664607 22.760079 31.494621 41.557860 41.579449 166.871360 191.534265 121.096480 106.131507 29.117186 29.116472 22.047684 15.962499 15.956767 15.958359 15.958163 15.948684 15.954626 15.955198 15.955053 15.955697 15.955788 15.956199 15.955875 15.955762 15.954865 18.393411 15.599796 17.448726 17.469644 17.470632 14.663061 14.666519 14.668432 2.335294 2.674550 2.182527 1.497721 1.556880 1.498419 1.619339 1.611708 1.650881 1.695199 1.615209 1.737624 1.614518 1.585087 1.588585 1.638628 1.645268 1.213076 1.281497 1.316733 1.488527 1.179618 1.337636 1.372728 1.327687 1.182860 1.207188 1.233569 1.158599 1.201683 1.208469 1.472889 1.357228 1.244568 1.406602 1.097108 1.598288 1.635873 1.506921 1.501112 1.933392 1.612980 1.843716 1.544289 2.061975 2.100596 1.331662 1.144113 2.281810 1.708753 1.710843 1.410080 1.390055 2.125023 1.931471 2.065755 1.668335 1.799565 1.862130 1.975187 2.002657 1.353835 1.446292 1.409060 1.558711 1.596307 1.609805 1.336390 1.143631 1.439361 1.389448 1.180019 1.435223 1.514842 1.420615 1.317434 1.579180 1.373402 1.246769 1.482569 1.510684 1.510221 1.396507 1.692024 1.493990 1.310628 1.589855 1.552528 1.362061 1.168344 1.334176 1.366894 1.360491 1.480696 1.639575 1.591169 1.357249 1.842621 1.927502 1.800396 1.707177 1.642229 1.524395 1.684585 1.645160 2.000758 1.574597 1.933939 1.683639 1.630409 1.739873 1.645949 1.870710 1.909399 1.895984 1.688261 2.010494 2.086145 2.216244 2.169389 2.046494 1.862745 1.699347 1.611506 1.895618 2.020677 2.704439 1.905981 2.203176 2.146880 2.275957 2.028005 2.265058 2.993019 2.610644 2.257982 2.091431 2.001283 2.208042 2.477965 2.172439 2.224338 2.745306 2.708239 2.493752 2.689111 2.611125 2.545377 3.328338 2.557069 3.064761 3.300484 2.871223 2.945270 2.939249 3.006556 2.927944 2.889568 2.911552 3.026241 3.013699 3.012408 3.001422 3.125701 2.832355 2.896691 2.818423 2.785373 2.589890 2.706423 2.765458 2.714327 2.788224 2.646503 2.827411 2.759625 2.866185 2.723373 2.828657 3.071350 2.747983 2.959339 3.547627 3.315845 3.045197 2.923835 5.517906 5.387549 11.493405 11.911201 11.499489 13.840255 13.840296 13.619037 25.576380 29.555502 57.407367 57.411278 57.393156 57.403289 57.406929 57.405953 57.403671 57.398273 57.405025 57.390140 57.384767 57.393772 57.389718 57.381816 80.059918 105.842296 105.840328 431.654806 494.993855 1.481650226606D+03 PT5228S 2018-04-12T15:37:18.000+02:00 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74111 1.22727 0.97844 1.00968 1.06750 0.91644 1.80493 1.78410 1.80443 0.21112 0.21434 0.21156 0.76427 0.50132 0.75437 0.93515 0.37097 0.93313 0.74224 1.22729 0.95488 1.02584 0.95009 0.73117 1.83033 1.83151 1.83070 0.16537 0.16366 0.16560 0.57041 0.59329 0.56929 0.43294 0.50869 0.42052 1.13238 0.85930 0.94173 0.93388 0.97410 1.32227 1.11722 0.19191 0.47021 0.32836 1.13238 0.85934 0.93925 0.93398 1.27828 0.95377 1.17922 0.46059 0.17497 0.39621 1.16046 0.82958 0.95626 0.75483 0.88142 1.00380 0.81590 0.20247 0.16930 0.21471 1.17467 0.81385 0.76088 0.44516 0.73641 0.76364 0.91435 -0.02912 0.02169 0.05998 1.17428 0.81402 0.72269 0.62893 0.87587 0.84655 0.92486 0.03338 0.02759 0.10694 1.17426 0.81413 0.70511 0.81589 0.83424 0.95722 0.88684 0.07332 0.23068 0.18473 1.17426 0.81420 0.70733 0.76436 0.86979 0.90655 0.90408 0.09196 0.17107 0.22688 1.17423 0.81416 0.71964 0.65692 0.85688 0.95173 0.87407 0.05647 0.25001 0.11836 1.17440 0.81401 0.73663 0.57485 0.88531 0.90781 0.80177 -0.02130 -0.16018 0.21312 1.17462 0.81375 0.78063 0.34472 0.82411 0.90274 0.78493 0.19491 0.12838 0.22763 1.17439 0.81405 0.75349 0.54034 0.93236 0.90775 0.76936 0.10487 0.07283 0.22669 1.17442 0.81402 0.75737 0.55812 0.90331 0.95232 0.74496 -0.01458 0.23786 0.21927 1.17434 0.81430 0.74566 0.69456 0.87917 0.95300 0.80414 0.16545 0.19236 0.12424 1.17435 0.81431 0.74595 0.68396 0.96714 0.78936 0.87742 0.20733 0.11719 0.15374 1.17442 0.81413 0.75566 0.52780 0.90815 0.92957 0.76498 -0.03249 0.15814 0.23835 1.17443 0.81414 0.75750 0.52259 0.92994 0.91289 0.75807 0.09122 0.02624 0.22658 1.17444 0.81416 0.75822 0.53370 0.93662 0.90626 0.75343 0.11909 0.00248 0.22683 0.50504 0.20700 0.50575 0.20349 0.50433 0.19867 0.50553 0.19583 0.50881 0.23815 0.50974 0.24230 0.50564 0.20380 0.51558 0.24038 0.50543 0.20202 0.51277 0.24556 0.51098 0.25931 0.51280 0.25069 0.51421 0.27159 0.50990 0.24390 0.51326 0.25261 0.51536 0.25129 0.51466 0.24855 0.51509 0.25047 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.230122 0.286186 -0.271368 -0.308009 0.011276 0.338498 -0.155101 -0.676419 -0.630470 -0.472480 0.073588 -0.176407 -0.296127 -0.347082 -0.547237 -0.530738 -0.238709 -0.213588 -0.225215 0.287956 0.290767 0.296994 0.298641 0.253042 0.247964 0.290560 0.244042 0.292554 0.241674 0.229708 0.236510 0.214194 0.246201 0.234123 0.233357 0.236796 0.234440 0.00000 -6.34658071e-01 -3.49223941e+00 5.06934930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6131 -8.8764 1.2885 9.1133 -116.8141 -142.3629 -125.8048 -12.6882 0.9800 1.5530 11.5132 -14.0356 2.5224 -12.6882 0.9800 1.5530 -69.1026 -177.6859 -9.8991 -27.2845 -84.6607 22.9599 24.2284 -30.5329 -4.3133 -3.3829 -5088.9573 -2252.8941 -672.6954 -104.6011 -18.2023 -7.0093 22.7270 -40.9639 49.7003 -1343.9202 -1124.3728 -493.9954 -67.0315 -75.8056 33.5753 0 -1487.606543 5.781E-9 2.003E-5 8.5597759,-10.4351519,1.875376,-9.4333474,0.7286057,1.1546257 C01 [X(C14H18N1O2P1S1)] -0.6346581 -3.4922394 0.5069349 @ -0.000002978 -0.000067126 0.000013671 -0.000009533 0.000091336 -0.000012505 0.000012877 -0.000043666 0.000031226 0.000028320 -0.000050484 0.000000126 -0.000004338 -0.000037509 0.000002162 -0.000001367 0.000083274 -0.000028572 -0.000016197 0.000012791 -0.000006706 -0.000010267 0.000015228 0.000022847 -0.000011672 -0.000024438 -0.000022013 0.000012399 -0.000022765 -0.000015922 -0.000011178 -0.000035460 0.000007980 -0.000023984 0.000038578 -0.000021452 -0.000016210 -0.000010067 0.000005669 0.000008048 -0.000013207 -0.000003644 0.000003494 -0.000009988 -0.000004577 0.000005746 0.000023430 0.000003561 0.000006809 0.000032370 -0.000009155 -0.000004061 -0.000027360 0.000003973 0.000014517 0.000013608 -0.000004445 0.000008522 -0.000013687 0.000024123 -0.000002762 -0.000007543 -0.000009064 0.000008694 0.000001294 -0.000004739 0.000004164 -0.000004683 -0.000007357 -0.000014323 0.000010412 0.000007813 -0.000005237 0.000000176 0.000006241 0.000008969 0.000008113 0.000019434 -0.000005185 0.000011284 -0.000001453 0.000000163 0.000003044 -0.000002024 -0.000007779 0.000005547 0.000002154 0.000008791 0.000016042 -0.000009569 0.000000194 -0.000011704 -0.000012000 0.000019809 0.000001506 0.000013012 -0.000011862 -0.000000903 0.000009448 -0.000004715 0.000015148 0.000004069 -0.000001947 0.000007923 -0.000000622 0.000005130 -0.000009646 -0.000000583 0.000008949 -0.000000868 -0.000001107 277.1940609999998 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,9,12,8,7,11,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,13.3,15.1,18.4,19.1/rA:37S1P4OON1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;s3s4;s6;s2s7;s2;s6s9;s2;s5s7;s11;s11;s3;s4;s13;s14;s17s18;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290173 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18NO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.1940609999998 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,9,12,8,7,11,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,13.3,15.1,18.4,19.1/rA:37S1P4OON1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;s3s4;s6;s2s7;s2;s6s9;s2;s5s7;s11;s11;s3;s4;s13;s14;s17s18;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13977.inp" -scrdir="/scratch/" chk=000290173-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 000290173 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 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000058 0.023073 0.005449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.522493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.5685504503 242 552 242 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1940609999998 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,9,12,8,7,11,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,13.3,15.1,18.4,19.1/rA:37S1P4OON1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;s3s4;s6;s2s7;s2;s6s9;s2;s5s7;s11;s11;s3;s4;s13;s14;s17s18;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.099902 0.000000 5.669631 4.615113 0.000000 5.477222 3.689939 2.413452 0.000000 4.135349 4.342565 3.634678 4.836616 0.000000 4.618735 3.265299 1.451907 1.475423 3.552524 0.000000 4.048652 2.901376 2.517033 2.369745 2.667623 1.570187 0.000000 3.368921 1.894507 3.894221 2.881117 3.606886 2.604251 1.554131 0.000000 3.344240 1.889927 3.768331 2.965168 4.823171 2.574206 3.193872 2.944161 0.000000 3.932153 2.836273 2.365979 2.521204 3.957037 1.542807 2.604598 3.148169 1.540044 0.000000 3.339939 1.875935 6.112162 4.556950 6.097013 4.672741 4.351437 2.980961 3.009408 4.338072 0.000000 3.832796 3.491190 2.903570 3.701257 1.192324 2.510141 1.476883 2.537938 3.926471 3.126976 5.192122 0.000000 4.669793 2.874597 6.265304 4.275226 6.878166 4.833454 4.704122 3.421081 3.455613 4.727616 1.416685 5.834545 0.000000 3.474281 2.834524 7.366387 5.951503 6.883937 5.951727 5.508573 4.090942 4.115544 5.480928 1.411734 6.132612 2.456421 0.000000 6.700075 5.610793 1.475693 2.981858 3.965148 2.489769 2.980275 4.445208 5.039589 3.758938 7.008666 3.330332 7.040174 8.289929 0.000000 6.509128 4.719428 2.908750 1.473317 6.013663 2.482762 3.756781 4.273401 3.487059 3.036379 5.409295 4.954864 4.938240 6.798173 3.530591 0.000000 5.777239 4.187729 7.628351 5.525947 8.232082 6.211095 6.067824 4.734667 4.769245 6.097750 2.445503 7.202339 1.413160 2.832163 8.352918 6.047301 0.000000 4.864468 4.160334 8.553905 6.902147 8.237033 7.114210 6.709374 5.238006 5.266055 6.697530 2.442201 7.445401 2.830938 1.413623 9.428058 7.638662 2.450722 0.000000 5.857623 4.697201 8.669107 6.724450 8.834353 7.225368 6.947412 5.503401 5.535670 6.959862 2.821561 7.910542 2.450304 2.450724 9.457129 7.317847 1.415228 1.414270 0.000000 5.048963 3.831506 2.764170 2.496596 3.139122 2.158767 1.108837 2.144867 4.140466 3.516738 5.036995 2.083530 5.176447 6.223532 2.651792 3.886016 6.456232 7.320676 7.421949 0.000000 4.260217 2.458887 4.207977 2.566509 4.574499 2.883687 2.167158 1.101929 3.236092 3.592907 2.912440 3.445000 2.875257 4.155827 4.626002 3.894431 4.108861 5.085687 5.067887 2.369392 0.000000 3.373238 2.452315 4.706176 3.901792 3.564041 3.555769 2.200565 1.102026 3.890051 4.104949 3.341799 2.714481 3.937456 4.167702 5.085993 5.330658 5.106760 5.285796 5.683479 2.563151 1.799636 0.000000 3.330860 2.439944 4.549836 4.004708 5.408804 3.528041 4.168689 3.887842 1.102221 2.189830 3.368435 4.673883 3.971728 4.191391 5.919057 4.319009 5.142896 5.314088 5.717093 5.171733 4.250508 4.724375 0.000000 4.244350 2.461310 4.081811 2.666039 5.648305 2.854360 3.609844 3.241268 1.103672 2.202298 2.950389 4.634433 2.924856 4.188214 5.235201 2.936964 4.156388 5.122619 5.110765 4.362465 3.149588 4.260533 1.794701 0.000000 4.878651 3.821070 2.478954 2.867165 4.781632 2.159981 3.533504 4.181249 2.180284 1.104941 5.146820 4.038035 5.383944 6.292776 3.921207 2.826926 6.684740 7.434784 7.604834 4.306452 4.486898 5.175777 2.533584 2.552390 0.000000 3.496083 3.033480 2.648289 3.445196 3.302004 2.162150 2.794982 3.444731 2.184272 1.105108 4.770141 2.754425 5.417319 5.739985 4.014089 4.068493 6.798231 7.057641 7.513524 3.797297 4.155461 4.201127 2.515043 3.112425 1.772363 0.000000 5.048469 3.020502 5.522218 3.352800 6.616097 4.143954 4.199216 3.156912 3.191579 4.243593 2.193009 5.491195 1.098044 3.454930 6.221314 3.944308 2.175556 3.928953 3.442070 4.558142 2.405498 3.879252 3.913554 2.458570 4.814365 5.081068 0.000000 2.823125 2.913786 7.523226 6.425202 6.589244 6.176359 5.640773 4.314239 4.331412 5.590518 2.164370 6.002885 3.439994 1.097543 8.492619 7.341195 3.929391 2.198528 3.456086 6.445528 4.638310 4.254058 4.268758 4.661733 6.447697 5.636891 4.347883 0.000000 7.563504 6.557825 2.056262 3.830399 4.669785 3.359083 4.029297 5.510386 5.799399 4.411975 7.988560 4.216954 8.003986 9.274206 1.100516 4.040452 9.310956 10.420830 10.438529 3.747523 5.694823 6.163545 6.586951 5.991235 4.338104 4.607054 7.155044 9.459920 0.000000 7.075686 5.714622 2.140517 2.602910 4.688593 2.693517 3.140693 4.394218 5.186507 4.124639 6.872695 3.876395 6.696694 8.210850 1.106226 3.114482 7.924556 9.236898 9.112532 2.559861 4.310522 5.065773 6.159720 5.164871 4.299533 4.609849 5.789658 8.546170 1.807629 0.000000 6.528370 5.668827 2.139184 3.613021 3.274969 2.921530 2.842109 4.344582 5.431336 4.194394 7.147191 2.827129 7.315832 8.345223 1.106025 4.442854 8.641999 9.527361 9.659920 2.396318 4.676062 4.764143 6.314585 5.762871 4.567968 4.232253 6.593716 8.455727 1.796566 1.816622 0.000000 6.276960 4.516395 3.480872 2.144189 6.403565 2.892748 4.231330 4.527837 3.007542 2.864548 5.082957 5.368983 4.635610 6.408504 4.396663 1.107656 5.697190 7.210663 6.907221 4.595378 4.203883 5.626190 3.644681 2.326117 2.485700 3.943560 3.741671 6.955760 4.870879 4.135561 5.280630 0.000000 7.020908 5.422447 2.504125 2.133146 6.000789 2.674275 4.082139 4.920742 4.091765 3.254398 6.337920 5.064492 5.982759 7.711540 3.038224 1.104785 7.130708 8.629517 8.377631 4.159508 4.696788 5.945232 4.839769 3.747810 2.811483 4.137954 5.015026 8.165940 3.278848 2.776249 4.081662 1.804578 0.000000 7.296400 5.374395 3.801754 2.059538 6.825730 3.370827 4.411501 4.771864 4.323790 4.068591 5.776396 5.723224 5.054944 7.172030 4.109580 1.100981 5.992664 7.857339 7.348654 4.329713 4.161567 5.773095 5.177155 3.597583 3.915113 5.112472 3.980325 7.836043 4.602542 3.424635 5.005077 1.803327 1.809345 0.000000 6.776488 5.051273 8.000785 5.740052 8.941450 6.640750 6.604766 5.377274 5.412609 6.651958 3.438864 7.854388 2.176737 3.927740 8.629975 6.094383 1.095577 3.443810 2.181234 6.864637 4.586157 5.809244 5.847237 4.634321 7.138461 7.460008 2.499806 5.024939 9.552905 8.081522 8.996276 5.781959 7.198258 5.848800 0.000000 5.354543 5.010205 9.517504 7.955923 8.948765 8.090017 7.626421 6.149570 6.175463 7.606463 3.434162 8.246121 3.926323 2.175930 10.411240 8.705666 3.443987 1.095386 2.180535 8.261465 6.080172 6.086302 6.112118 6.114134 8.351155 7.875172 5.024338 2.533876 11.406700 10.260276 10.462847 8.252040 9.681418 8.946464 4.349886 0.000000 6.899090 5.792934 9.701724 7.681573 9.910153 8.263963 7.996863 6.549123 6.581762 8.014705 3.917331 8.983409 3.442179 3.443424 10.458785 8.202212 2.179563 2.180201 1.095770 8.421224 6.054406 6.693419 6.727912 6.097177 8.619653 8.592593 4.344371 4.365403 11.436235 10.061558 10.677406 7.777948 9.280809 8.143019 2.511002 2.512755 0.000000 C14H18NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1940609999998 AuxInfo=1/0/N:15,16,19,17,18,13,14,10,9,12,8,7,11,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,13.3,15.1,18.4,19.1/rA:37S1P4OON1CCCCCC3C2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;s3s4;s6;s2s7;s2;s6s9;s2;s5s7;s11;s11;s3;s4;s13;s14;s17s18;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5314682 0.2147592 0.1730703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61876 LenC2= 11141 LenP2D= 34748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1487.25589405920 -1487.30097047307 -0.045076413870 -1487.45410846211 -0.153137989045 -1486.90615983003 0.547948632078 -1487.55924183749 -0.653082007459 -1487.60557337842 -0.046331540932 -1487.60641250626 -0.000839127838 -1487.60653358639 -0.000121080127 -1487.60656847440 -0.000034888014 -1487.60657494162 -0.000006467218 -1487.60647064624 0.000104295384 -1487.60647312789 -0.000002481650 -1487.60647276571 0.000000362184 -1487.60647319603 -0.000000430329 -1487.60647320673 -0.000000010691 -1487.60647320827 -0.000000001545 -1487.60647320843 -0.000000000155 -1487.60647320839 0.000000000040 -1487.60647320847 -0.000000000087 -1487.60647321 19 1.481650737068e+03 -6.988775074089e+03 2.274949313362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.18D+02 7.62D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.66D+02 2.36D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 9.51D-01 8.87D-02. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.38D-04 2.35D-03. 78 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 8.09D-08 3.83D-05. 10 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.14D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.82D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.398 -10.671 216.482 -1.975 9.927 127.850 374.368 -17.901 465.068 -8.570 42.768 222.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4546.500S 2018-04-12T15:56:25.000+02:00 -88.02323 -76.42338 -18.79313 -18.78913 -14.01444 -10.03367 -9.97159 -9.95650 -9.95133 -9.94854 -9.93659 -9.93646 -9.93138 -9.92834 -9.92644 -9.92545 -9.92290 -9.92207 -9.92150 -7.62354 -6.39948 -5.65038 -5.63622 -5.63561 -4.61578 -4.61490 -4.61447 -0.99007 -0.92983 -0.83745 -0.79746 -0.77856 -0.72884 -0.71619 -0.69338 -0.68238 -0.64824 -0.64473 -0.61420 -0.59315 -0.56449 -0.56137 -0.53970 -0.51178 -0.48574 -0.48190 -0.46839 -0.45567 -0.43776 -0.42635 -0.42055 -0.41556 -0.40518 -0.40177 -0.39519 -0.39214 -0.38962 -0.38509 -0.37715 -0.37290 -0.35656 -0.35060 -0.34255 -0.32298 -0.32045 -0.31606 -0.31046 -0.30051 -0.29763 -0.29275 -0.28864 -0.26845 -0.24709 -0.24548 -0.24439 -0.23954 -0.17869 -0.17444 -0.06762 -0.05579 -0.02438 -0.01986 -0.01302 0.01886 0.02757 0.03429 0.03830 0.04511 0.06339 0.07485 0.07940 0.08628 0.09098 0.10103 0.10926 0.11782 0.12162 0.12579 0.12834 0.13236 0.13390 0.14168 0.14554 0.14892 0.15341 0.15779 0.16212 0.17034 0.17536 0.18194 0.19743 0.20320 0.20631 0.21262 0.21883 0.22614 0.23311 0.24512 0.25323 0.25900 0.26580 0.27266 0.27889 0.28392 0.29312 0.30192 0.30527 0.30588 0.31827 0.32265 0.32734 0.33931 0.34155 0.34718 0.35311 0.35889 0.37091 0.37458 0.38546 0.39365 0.39684 0.39799 0.40307 0.41073 0.41447 0.43265 0.44160 0.44790 0.45591 0.47230 0.47599 0.49548 0.50470 0.52314 0.52656 0.53949 0.55700 0.56999 0.57064 0.58679 0.59633 0.60962 0.62246 0.63600 0.64413 0.65376 0.65620 0.66877 0.68866 0.70681 0.71120 0.74299 0.75053 0.78069 0.79793 0.81326 0.84011 0.85193 0.87349 0.88924 0.89269 0.90578 0.91662 0.93511 0.95584 0.95855 0.96518 0.98532 0.99706 1.00826 1.01626 1.03451 1.05080 1.06258 1.08456 1.09625 1.11209 1.12114 1.12974 1.13428 1.16680 1.18624 1.19067 1.21154 1.23516 1.24793 1.27201 1.30029 1.33768 1.36020 1.38551 1.40765 1.48266 1.75177 1.81092 4.76336 4.80075 4.87315 5.17248 5.21219 5.25938 6.45813 7.33901 22.29909 22.40193 22.50280 22.51834 22.53452 22.53765 22.54796 22.59586 22.60871 22.62750 22.63496 22.66041 22.66461 22.76008 31.49462 41.55789 41.57946 166.87136 191.53429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.230247 0.286172 -0.271477 -0.308105 0.011252 0.339079 -0.155214 -0.676367 -0.630394 -0.472726 0.073656 -0.176389 -0.296117 -0.347103 -0.547243 -0.530748 -0.238668 -0.213581 -0.225230 0.287968 0.290753 0.296981 0.298655 0.253015 0.247976 0.290583 0.244062 0.292535 0.241672 0.229704 0.236500 0.214178 0.246188 0.234128 0.233322 0.236787 0.234443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O N C C C C C C C C C C C C C C -0.230247 0.286172 -0.271477 -0.308105 0.011252 0.339079 0.132754 -0.088633 -0.078723 0.065833 0.073656 -0.176389 -0.052055 -0.054569 0.160634 0.163747 -0.005346 0.023206 0.009213 0.00000 3.37112494e-01 -3.55213694e+00 -3.54889785e-01 2.42398123e+02 -1.06707717e+01 2.16481790e+02 -1.97471500e+00 9.92653976e+00 1.27849837e+02 -13.9457 -6.3953 -0.0014 -0.0002 0.0013 2.2010 27.2363 45.9175 55.1032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1463 45.9077 55.0978 82.0345 104.4491 106.5837 118.6406 123.1904 129.4296 137.5099 164.1272 195.0884 199.1830 216.4211 228.3336 254.0343 263.5856 284.0515 301.5157 326.1365 343.9633 389.1931 401.4331 410.8244 419.0356 475.4951 490.0326 511.3092 546.4983 591.0155 609.7057 624.3211 641.1162 664.4211 685.2685 706.1558 733.3978 767.0691 806.6184 847.4834 854.8811 865.6700 921.5586 942.1969 957.7514 985.7730 988.5093 992.4665 1004.6557 1007.9140 1019.3412 1034.7224 1053.4637 1069.8632 1079.1290 1085.3650 1111.5346 1117.6672 1119.8728 1149.4374 1154.5698 1174.6200 1177.4370 1191.2961 1212.9898 1230.4095 1262.1077 1278.7073 1300.4850 1309.7701 1315.5164 1346.6476 1380.0054 1413.2511 1418.6721 1423.4886 1425.7836 1427.7255 1455.2426 1465.4068 1466.1008 1470.4972 1480.5709 1486.9570 1586.5813 1594.8350 2200.7113 2964.9434 2969.8868 2991.7005 3013.3937 3027.4537 3039.8334 3060.2720 3065.0613 3070.4345 3105.2764 3111.4853 3115.0949 3117.0693 3117.7780 3118.3843 3134.2353 3148.6683 3165.4382 5.1827 4.1707 6.0949 5.9757 4.4485 6.7092 1.7782 4.1456 1.8565 5.6919 2.1997 1.4038 3.2506 4.8542 3.3081 3.7794 2.9218 2.8062 3.8580 3.8080 4.4470 5.2228 2.8849 5.7184 6.1701 3.9841 3.6691 7.8653 4.6227 4.9225 6.3863 3.8273 6.0840 3.7809 6.6000 2.0318 2.7957 1.7437 2.1782 3.2466 2.4374 1.2465 3.8857 1.3759 2.7928 5.8995 1.4127 4.3870 2.8510 1.3321 3.1582 2.1837 3.2060 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