Gaussian 09 GINC-KIMIK2033 CBGUSER 000149940 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.1266609999998 0 1 AuxInfo=1/0/N:14,15,12,13,21,22,16,17,18,19,20,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,22.4/rA:32P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;;;s6s7;s1s3;s1s4;s2;s9;s10;s12;s13;s11;s11;s3s14;s4s15;s8;s16s20;s17s20;s12;s13;s16;s17;s14;s15;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6920.inp" -scrdir="/scratch/" chk=000149940.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149940 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 1 1 1 2 3 3 4 4 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 2 5 9 10 11 9 18 10 19 8 8 20 12 13 16 17 14 23 15 24 18 27 19 28 21 25 22 26 29 30 21 22 31 32 1.6243 1.5072 1.774 1.7707 1.3611 1.3394 1.3589 1.3412 1.3591 1.2541 1.2543 1.42 1.356 1.3578 1.395 1.3949 1.4152 1.0802 1.4152 1.0804 1.3754 1.0804 1.3754 1.0805 1.3948 1.0834 1.3949 1.0866 1.0803 1.0802 1.3948 1.3948 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 9 1 9 10 6 6 7 1 1 3 1 1 4 2 2 16 9 9 14 10 10 15 12 12 18 13 13 19 11 11 21 11 11 22 3 3 14 4 4 15 8 8 21 16 16 20 17 17 20 1 1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 9 10 9 10 10 11 18 19 7 20 20 3 12 12 4 13 13 16 17 17 14 23 23 15 24 24 18 27 27 19 28 28 21 25 25 22 26 26 14 29 29 15 30 30 21 22 22 20 31 31 20 32 32 112.3856 106.7411 108.0475 110.6567 113.1227 105.4582 126.0051 105.4003 105.5106 122.5324 118.7487 118.7188 123.2155 123.8002 112.9843 123.3247 123.9135 112.7618 119.9792 120.026 119.9948 104.9264 127.5138 127.5596 105.0408 127.3883 127.5708 106.1216 127.6007 126.2777 106.1241 127.6057 126.2701 120.0025 122.8222 117.1751 119.9981 120.2926 119.7093 110.5674 115.6387 133.7938 110.5626 115.6232 133.8142 120.0443 119.9527 120.003 120.001 117.9882 122.0108 120.0006 117.929 122.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 10 2 2 5 5 10 10 2 2 5 5 9 9 1 1 18 18 9 9 19 19 10 10 6 6 7 7 1 1 3 3 1 1 4 4 2 2 17 17 2 2 16 16 9 9 23 23 10 10 24 24 12 12 27 27 13 13 28 28 11 11 25 25 11 11 26 26 8 8 22 22 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 8 8 8 8 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 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 9 9 18 18 10 10 19 19 20 20 20 20 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 11 11 11 3 12 3 12 3 12 4 13 4 13 4 13 16 17 1 12 14 29 1 13 15 30 21 22 21 22 14 23 14 23 15 24 15 24 21 25 21 25 22 26 22 26 18 27 18 27 19 28 19 28 3 29 3 29 4 30 4 30 20 31 20 31 20 32 20 32 16 31 16 31 17 32 17 32 -58.5067 -179.9929 67.0062 -24.8257 155.2388 -147.4017 32.6628 89.9358 -89.9997 23.7866 -156.1422 148.8628 -31.066 -90.0688 90.0024 -0.0068 179.9802 -179.9506 -0.0088 0.0165 179.9865 -179.9445 -0.0086 0.0105 179.993 -0.0057 179.9479 179.9645 -0.0819 179.9395 0.0594 -0.0019 -179.882 179.9388 -0.0972 0.0033 179.9674 -179.9983 0.1671 0.0146 -179.8199 -179.994 0.0236 -0.007 -179.9894 0.0117 -179.9617 179.8917 -0.0817 0.0032 179.9933 -179.9607 0.0293 -0.0178 -179.9804 179.956 -0.0065 -0.0087 -179.9867 -179.9989 0.0231 -0.018 -179.9847 179.8257 -0.141 0.0027 -179.9798 179.9852 0.0027 179.9672 -0.0674 0.0136 179.979 -179.9596 0.0221 -0.006 179.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63326 LenC2= 10358 LenP2D= 32625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00623 0.01426 0.01639 0.01789 0.01942 0.02006 0.02072 0.02112 0.02139 0.02150 0.02156 0.02157 0.02158 0.02160 0.02161 0.02180 0.02251 0.02278 0.02334 0.02373 0.02376 0.02513 0.03194 0.04480 0.05633 0.07765 0.09771 0.10155 0.11591 0.14149 0.14976 0.15981 0.15998 0.16000 0.16000 0.16003 0.16008 0.16043 0.16126 0.16196 0.18861 0.21857 0.22144 0.22213 0.22524 0.23004 0.23552 0.23989 0.24075 0.24982 0.25010 0.25062 0.25192 0.26455 0.28352 0.28897 0.29342 0.35141 0.35163 0.35228 0.35635 0.35942 0.35944 0.35955 0.35968 0.35982 0.36009 0.37042 0.40530 0.41071 0.42347 0.42686 0.43356 0.45185 0.45567 0.46349 0.46498 0.46613 0.47007 0.48751 0.50423 0.52605 0.52963 0.54252 0.55234 0.55925 0.69161 0.81620 0.81719 RFO step: Lambda=-1.22371941D-07. 1 2 3 0.00159376 0.00000165 0.00000000 0.00000053 0.00000006 0.00000006 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 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 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 3.37492 3.02406 3.43153 3.45001 2.65263 2.66251 2.65156 2.66581 2.65225 2.44433 2.44485 2.79015 2.61953 2.62174 2.68383 2.67898 2.73169 2.05582 2.73136 2.05584 2.61952 2.05537 2.61967 2.05545 2.65723 2.06913 2.65321 2.06593 2.05309 2.05317 2.67048 2.67385 2.06555 2.06527 2.04156 1.70894 1.80056 1.98147 1.94459 1.96960 2.14138 1.84756 1.84844 2.16048 2.06190 2.06080 2.10308 2.25322 1.92685 2.10358 2.25524 1.92422 2.14733 2.02086 2.11430 1.85875 2.19277 2.23166 1.86039 2.19099 2.23181 1.86691 2.21092 2.20535 1.86697 2.21141 2.20480 2.07953 2.09610 2.10735 2.08861 2.07316 2.12141 1.92470 2.01379 2.34469 1.92476 2.01390 2.34452 2.07993 2.07800 2.12524 2.08280 2.11794 2.08239 2.07578 2.12287 2.08452 -0.99672 -3.11790 1.14429 -1.01919 2.13347 3.09881 -0.03171 0.86480 -2.26572 0.84655 -2.27488 3.05101 -0.07042 -0.97902 2.18274 0.51455 -2.66665 -3.13518 -0.00276 0.00160 -3.13871 -3.12660 -0.00165 0.00148 3.14034 -0.00641 3.13829 3.13659 -0.00190 3.13422 -0.00959 0.00280 -3.14101 3.12428 -0.01545 0.00120 -3.13853 3.11444 -0.00541 0.01452 -3.10533 -3.10860 0.03420 -0.00581 3.13699 -0.00174 3.13841 -3.14105 -0.00090 -0.00026 -3.13980 3.13941 -0.00013 0.00007 3.14004 -3.14009 -0.00012 -0.00077 -3.13892 3.13877 0.00063 -0.01057 -3.14003 3.10913 -0.02034 -0.00662 -3.14104 3.13373 -0.00068 -3.14023 -0.01052 -0.00183 3.12788 -3.13423 0.00034 0.01055 -3.13805 0.00007 -0.00009 0.00003 0.00002 -0.00001 0.00002 -0.00008 0.00000 -0.00009 0.00002 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00002 -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 -0.00013 -0.00008 -0.00008 -0.00009 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00006 -0.00001 0.00001 0.00005 -0.00007 0.00000 0.00006 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00017 0.00005 0.00003 -0.00023 -0.00005 0.00009 -0.00010 0.00005 0.00002 0.00003 0.00000 -0.00003 -0.00017 0.00019 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00003 0.00003 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00005 0.00000 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-0.00182 -0.00165 -0.00178 0.00088 0.00119 0.00080 0.00111 0.00096 0.00127 0.00019 0.00005 0.00029 0.00016 0.00001 -0.00013 0.00177 0.00166 0.00028 0.00003 -0.00038 0.00000 0.00005 0.00016 -0.00049 -0.00014 -0.00003 -0.00004 -0.00011 -0.00011 0.00002 -0.00029 0.00031 0.00000 0.00034 0.00000 0.00021 -0.00012 -0.00022 -0.00031 -0.00010 -0.00020 0.00023 0.00024 0.00012 0.00013 -0.00053 -0.00026 -0.00022 0.00006 -0.00051 -0.00017 -0.00016 0.00018 0.00057 0.00009 0.00030 -0.00019 0.00062 0.00019 0.00028 -0.00015 0.00001 0.00003 0.00010 0.00012 -0.00004 -0.00001 -0.00004 -0.00002 0.00008 0.00005 0.00008 0.00005 -0.00006 -0.00008 -0.00006 -0.00008 3.37474 3.02392 3.43153 3.44995 2.65274 2.66256 2.65148 2.66583 2.65218 2.44428 2.44480 2.79016 2.61953 2.62179 2.68377 2.67894 2.73171 2.05582 2.73135 2.05584 2.61955 2.05538 2.61971 2.05546 2.65728 2.06914 2.65324 2.06594 2.05309 2.05317 2.67046 2.67386 2.06556 2.06528 2.04166 1.70907 1.80056 1.98122 1.94457 1.96968 2.14109 1.84759 1.84848 2.16053 2.06187 2.06078 2.10284 2.25349 1.92681 2.10359 2.25528 1.92417 2.14721 2.02097 2.11432 1.85876 2.19281 2.23161 1.86040 2.19105 2.23174 1.86691 2.21087 2.20540 1.86696 2.21140 2.20483 2.07952 2.09619 2.10727 2.08860 2.07324 2.12135 1.92470 2.01386 2.34463 1.92476 2.01393 2.34448 2.07996 2.07803 2.12519 2.08283 2.11781 2.08248 2.07581 2.12274 2.08462 -0.99853 -3.11955 1.14251 -1.01831 2.13466 3.09962 -0.03060 0.86576 -2.26445 0.84673 -2.27483 3.05130 -0.07027 -0.97901 2.18261 0.51632 -2.66500 -3.13490 -0.00273 0.00122 -3.13870 -3.12655 -0.00150 0.00099 3.14020 -0.00644 3.13826 3.13648 -0.00201 3.13425 -0.00988 0.00312 -3.14101 3.12462 -0.01544 0.00141 -3.13865 3.11422 -0.00572 0.01441 -3.10552 -3.10837 0.03444 -0.00569 3.13712 -0.00228 3.13815 -3.14126 -0.00084 -0.00077 -3.13996 3.13924 0.00005 0.00064 3.14013 -3.13980 -0.00031 -0.00015 -3.13873 3.13906 0.00047 -0.01056 -3.14000 3.10923 -0.02021 -0.00665 -3.14105 3.13369 -0.00071 -3.14016 -0.01047 -0.00176 3.12793 -3.13429 0.00026 0.01049 -3.13814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.005559 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350383e-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 1 1 1 1 2 3 3 4 4 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 2 5 9 10 11 9 18 10 19 8 8 20 12 13 16 17 14 23 15 24 18 27 19 28 21 25 22 26 29 30 21 22 31 32 1.7859 1.6003 1.8159 1.8257 1.4037 1.4089 1.4031 1.4107 1.4035 1.2935 1.2938 1.4765 1.3862 1.3874 1.4202 1.4177 1.4455 1.0879 1.4454 1.0879 1.3862 1.0877 1.3863 1.0877 1.4061 1.0949 1.404 1.0932 1.0864 1.0865 1.4132 1.4149 1.093 1.0929 -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 = -0.0001|-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 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 2 2 2 5 5 9 1 9 10 6 6 7 1 1 3 1 1 4 2 2 16 9 9 14 10 10 15 12 12 18 13 13 19 11 11 21 11 11 22 3 3 14 4 4 15 8 8 21 16 16 20 17 17 20 1 1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 9 10 9 10 10 11 18 19 7 20 20 3 12 12 4 13 13 16 17 17 14 23 23 15 24 24 18 27 27 19 28 28 21 25 25 22 26 26 14 29 29 15 30 30 21 22 22 20 31 31 20 32 32 116.973 97.9149 103.1645 113.5297 111.4165 112.8496 122.6922 105.8572 105.9077 123.7867 118.138 118.0752 120.4975 129.0997 110.4002 120.5264 129.2159 110.2495 123.0328 115.7869 121.1406 106.4986 125.6365 127.8647 106.5924 125.5344 127.8731 106.9663 126.6762 126.3574 106.9696 126.7044 126.3259 119.1485 120.0975 120.7421 119.6684 118.7835 121.5481 110.2774 115.3816 134.3409 110.2807 115.388 134.331 119.1714 119.0609 121.7675 119.3355 121.3489 119.312 118.9332 121.6313 119.4342 -DE/DX = 0.0|-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 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 5 9 10 2 2 5 5 10 10 2 2 5 5 9 9 1 1 18 18 9 9 19 19 10 10 6 6 7 7 1 1 3 3 1 1 4 4 2 2 17 17 2 2 16 16 9 9 23 23 10 10 24 24 12 12 27 27 13 13 28 28 11 11 25 25 11 11 26 26 8 8 22 22 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 8 8 8 8 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 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 9 9 18 18 10 10 19 19 20 20 20 20 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 11 11 11 3 12 3 12 3 12 4 13 4 13 4 13 16 17 1 12 14 29 1 13 15 30 21 22 21 22 14 23 14 23 15 24 15 24 21 25 21 25 22 26 22 26 18 27 18 27 19 28 19 28 3 29 3 29 4 30 4 30 20 31 20 31 20 32 20 32 16 31 16 31 17 32 17 -57.1077 -178.6425 65.5629 -58.3954 122.2388 177.5489 -1.8169 49.5494 -129.8164 48.5035 -130.3412 174.8099 -4.0349 -56.0935 125.0618 29.4815 -152.788 -179.6328 -0.1579 0.0919 -179.8346 -179.1407 -0.0947 0.0848 179.9284 -0.3671 179.811 179.7131 -0.1087 179.5777 -0.5496 0.1607 -179.9666 179.008 -0.885 0.0687 -179.8243 178.4441 -0.3098 0.8317 -177.9222 -178.1097 1.9593 -0.3327 179.7363 -0.0999 179.8177 -179.9689 -0.0513 -0.015 -179.897 179.8747 -0.0073 0.0038 179.911 -179.9141 -0.0069 -0.0442 -179.8467 179.8384 0.0359 -0.6056 -179.9108 178.14 -1.1651 -0.3793 -179.9682 179.5498 -0.0392 -179.9219 -0.6025 -0.1051 179.2143 -179.5784 0.0197 0.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.1266609999998 AuxInfo=1/0/N:14,15,12,13,21,22,16,17,18,19,20,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,22.4/rA:32P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;;;s6s7;s1s3;s1s4;s2;s9;s10;s12;s13;s11;s11;s3s14;s4s15;s8;s16s20;s17s20;s12;s13;s16;s17;s14;s15;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624293 0.000000 2.746681 3.060270 0.000000 2.746505 3.088344 3.991037 0.000000 1.507186 2.602806 3.891694 3.929657 0.000000 7.132460 6.271637 9.307005 7.033020 7.067031 0.000000 7.525484 6.270284 9.193219 7.495763 7.721673 2.199513 0.000000 6.656504 5.570832 8.583469 6.644216 6.755931 1.254098 1.254290 0.000000 1.773968 2.728603 1.339432 3.614700 2.702769 8.811722 8.990471 8.232570 0.000000 1.770669 2.748753 3.611402 1.341165 2.739142 7.167268 7.796874 6.847561 2.820756 0.000000 2.662729 1.361079 4.398625 3.502095 3.246803 4.937436 4.936062 4.209753 4.056564 3.381870 0.000000 2.768043 3.981126 2.247498 4.595311 3.153814 9.870973 10.186652 9.374075 1.356001 3.630945 5.264702 0.000000 2.767937 4.003399 4.593996 2.247506 3.201595 7.745590 8.673402 7.623621 3.633099 1.357751 4.536875 4.023912 0.000000 3.924902 4.853235 2.247580 5.442435 4.494736 10.995197 11.115607 10.398956 2.197794 4.710165 6.204041 1.415250 5.173418 0.000000 3.924794 4.880832 5.441988 2.247676 4.545646 7.974895 8.937418 7.912315 4.713091 2.200832 5.250731 5.174739 1.415228 6.155252 0.000000 3.014830 2.386617 5.338450 3.585903 3.167664 4.117697 4.717953 3.714464 4.712089 3.337190 1.394969 5.761565 4.175596 6.896004 4.841293 0.000000 3.929700 2.387098 5.120513 4.500586 4.549429 4.718246 4.115509 3.713884 5.072695 4.637229 1.394874 6.339598 5.846994 7.107995 6.428889 2.416011 0.000000 3.866214 4.376588 1.358889 5.098330 4.789378 10.638844 10.524595 9.922763 2.146479 4.654509 5.727213 2.230644 5.414029 1.375428 6.255254 6.633104 6.432881 0.000000 3.866198 4.406572 5.098499 1.359085 4.836287 7.540474 8.235555 7.327808 4.657948 2.149582 4.697330 5.415875 2.230665 6.256013 1.375430 4.504402 5.687033 6.050304 0.000000 5.271755 4.150853 7.168722 5.425066 5.462291 2.302633 2.302440 1.419980 6.819255 5.564890 2.789774 7.976088 6.441557 8.982359 6.842801 2.415873 2.416030 8.506076 6.250295 0.000000 4.409068 3.658467 6.672312 4.630461 4.436462 2.723611 3.567588 2.438211 6.101379 4.571862 2.416073 7.151647 5.281149 8.285581 5.750154 1.394838 2.789767 7.985833 5.365556 1.394759 0.000000 5.078728 3.658829 6.499354 5.370165 5.508632 3.566968 2.721268 2.437156 6.384045 5.591914 2.416031 7.625062 6.681514 8.462903 7.138448 2.789682 1.394944 7.820417 6.390847 1.394839 2.415899 0.000000 3.063487 4.487779 3.286810 4.966425 2.978762 9.964869 10.487659 9.588502 2.188487 3.817977 5.652722 1.080192 3.890761 2.243557 5.139125 5.916701 6.840589 3.282112 5.638071 8.230395 7.273288 8.042843 0.000000 3.063252 4.504801 4.965011 3.286912 3.022306 8.185258 9.239649 8.140761 3.819567 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0.41632 0.26400 0.30670 1.13266 0.85890 0.98450 0.91975 1.20338 1.07909 1.04080 0.35036 0.31952 0.31923 1.15952 0.83050 0.89802 0.58118 1.02807 0.97120 0.97343 0.17209 0.15483 0.20163 1.17416 0.81398 0.74902 0.51045 0.96410 0.88209 0.81020 -0.02336 0.13173 0.06987 1.17417 0.81401 0.74785 0.51198 0.90358 0.96613 0.78505 0.21895 -0.03950 0.02651 1.17440 0.81400 0.78335 0.23192 0.76619 0.90896 0.88266 -0.05554 0.00712 0.05409 1.17430 0.81414 0.75410 0.51122 0.88780 0.83470 0.93474 -0.02516 0.21015 0.20445 1.17431 0.81414 0.75424 0.51139 0.81750 0.88956 0.94863 0.21467 -0.04228 0.21085 1.17432 0.81420 0.75509 0.46851 0.94652 0.82944 0.87624 0.19186 0.17653 0.03580 1.17432 0.81421 0.75541 0.46961 0.82170 0.95141 0.87877 0.22034 0.17770 0.00194 1.17428 0.81406 0.75264 0.52394 0.94183 0.87075 0.85001 0.02752 0.15530 0.18290 1.17431 0.81408 0.75010 0.54766 0.91869 0.88228 0.84809 0.03089 0.19260 0.19811 1.17439 0.81407 0.77572 0.44658 0.73024 0.87636 0.96709 0.06093 0.20377 0.15196 1.17440 0.81408 0.77632 0.44762 0.86509 0.72501 0.98173 0.20576 0.05796 0.14943 1.17426 0.81398 0.76862 0.30554 0.80361 0.92251 0.90771 -0.06100 -0.05392 0.02986 1.17436 0.81398 0.75457 0.57079 0.92729 0.87375 0.82647 0.11255 0.16841 0.17661 1.17436 0.81405 0.75721 0.54323 0.94174 0.86040 0.82600 0.11124 0.14253 0.17125 0.51011 0.20068 0.51023 0.19797 0.51484 0.18198 0.51290 0.21774 0.51217 0.21851 0.51187 0.21734 0.51270 0.21651 0.51225 0.21465 0.51000 0.19976 0.50997 0.19755 8.5456 1.9715 2.5932 9.1454 -151.6389 -116.5228 -134.8654 1.9811 -0.9376 -3.5696 -17.2966 17.8196 -0.5230 1.9811 -0.9376 -3.5696 377.7922 44.8332 44.6854 16.6444 -44.0028 1.7966 -9.3726 10.3867 27.9512 -16.8506 -9463.6717 -1768.7630 -745.5261 -257.3877 -29.4591 111.1294 8.0809 57.2546 4.8775 -1618.0283 -1429.8170 -386.6421 -30.6877 25.7241 7.9831 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 0 309.1266609999998 AuxInfo=1/0/N:14,15,12,13,21,22,16,17,18,19,20,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,22.4/rA:32P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;;;s6s7;s1s3;s1s4;s2;s9;s10;s12;s13;s11;s11;s3s14;s4s15;s8;s16s20;s17s20;s12;s13;s16;s17;s14;s15;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.785933 0.000000 2.807028 3.172225 0.000000 2.817695 3.224399 3.418374 0.000000 1.600263 2.888421 4.151294 4.132430 0.000000 7.371536 6.397028 9.507677 7.747174 7.324545 0.000000 7.724703 6.363145 9.294803 7.707253 8.108611 2.282132 0.000000 6.864823 5.667879 8.727703 7.091201 7.073366 1.293482 1.293758 0.000000 1.815888 2.716644 1.408938 3.543075 2.859807 8.967515 9.070755 8.338269 0.000000 1.825665 2.829798 3.485787 1.410688 2.833279 7.398690 7.730446 6.914541 3.034004 0.000000 2.805012 1.403714 4.527742 3.758117 3.506026 5.008440 5.007414 4.266758 4.084871 3.402825 0.000000 2.897240 3.864832 2.295259 4.851859 3.352158 9.986497 10.194628 9.420567 1.386193 4.225999 5.205293 0.000000 2.908712 4.033472 4.755280 2.295558 3.314422 7.518760 8.140449 7.234460 4.199561 1.387364 4.327636 5.216316 0.000000 4.058123 4.759184 2.288778 5.462611 4.758657 11.087808 11.069729 10.411223 2.269201 5.157738 6.156040 1.445548 6.221486 0.000000 4.070113 4.913678 5.381084 2.289190 4.721937 7.946238 8.373761 7.604840 5.159440 2.271373 5.101993 6.264575 1.445375 7.072121 0.000000 3.230561 2.482121 5.550430 4.415747 3.304769 4.182573 4.810074 3.779896 4.830514 3.726255 1.420221 5.820906 4.251830 6.972835 5.160055 0.000000 4.026346 2.389882 5.146861 4.327149 4.904069 4.805310 4.177674 3.775048 5.038366 4.386696 1.417653 6.205534 5.338914 6.947961 5.831702 2.471673 0.000000 3.982332 4.403844 1.403146 4.729648 5.089855 10.794020 10.547270 10.004713 2.243723 4.775681 5.788048 2.276092 5.958883 1.386191 6.585443 6.801092 6.372051 0.000000 3.994108 4.503141 4.695728 1.403510 5.061731 8.063816 8.110076 7.508113 4.816569 2.246159 4.791142 6.049472 2.276064 6.649693 1.386272 5.214205 5.275674 5.921878 0.000000 5.424508 4.191677 7.265869 5.802845 5.731742 2.377900 2.377355 1.476482 6.864635 5.582978 2.790282 7.955445 6.050574 8.937283 6.537537 2.433375 2.428069 8.540026 6.381104 0.000000 4.615248 3.744477 6.860287 5.413634 4.615550 2.776868 3.652218 2.492192 6.218695 4.871708 2.437149 7.220589 5.202137 8.353509 5.915870 1.406147 2.838338 8.130972 6.006769 1.413155 0.000000 5.205348 3.685675 6.539337 5.348824 5.868363 3.653205 2.774292 2.492307 6.381919 5.399250 2.439557 7.533010 6.129163 8.331592 6.518308 2.847079 1.404020 7.775704 6.068988 1.414939 2.470719 0.000000 3.208545 4.318809 3.341676 5.512270 3.113602 10.057292 10.478147 9.611329 2.205067 4.651551 5.539032 1.087893 5.461634 2.281150 6.656031 5.920260 6.671321 3.333507 6.645164 8.179282 7.302808 7.922089 0.000000 3.217767 4.508749 5.392864 3.341905 3.070507 7.563151 8.470193 7.449003 4.594199 2.205158 4.736267 5.415449 1.087904 6.562786 2.281078 4.367412 5.892164 6.516081 3.333528 6.320538 5.280844 6.603168 5.444269 0.000000 2.878823 2.744114 5.510920 4.515958 2.476648 4.851254 5.785833 4.668802 4.561855 3.520448 2.185301 5.402422 3.879120 6.683262 5.006648 1.094934 3.459787 6.698900 5.289358 3.433178 2.179490 3.941577 5.336382 3.756569 0.000000 4.270288 2.573210 4.743588 4.323884 5.389559 5.787970 4.859510 4.673105 4.916951 4.638430 2.167354 6.089501 5.747664 6.616895 6.134824 3.449565 1.093245 5.885598 5.357852 3.433273 3.931069 2.184642 6.700244 6.425590 4.344487 0.000000 5.075002 5.783220 3.337957 6.520780 5.612226 12.067926 12.063096 11.404474 3.322770 6.197781 7.169226 2.269539 7.202203 1.087657 8.061621 7.954863 7.954368 2.211813 7.671009 9.935477 9.334759 9.332483 2.762979 7.480366 7.622538 7.603152 0.000000 5.087033 5.953598 6.426219 3.338284 5.572346 8.357050 8.897474 8.125620 6.191935 3.324986 6.036814 7.238445 2.269687 8.048459 1.087697 5.952723 6.731918 7.588794 2.211620 7.190694 6.562742 7.285715 7.573086 2.763389 5.767580 7.084162 9.007346 0.000000 4.889064 5.121903 2.110943 5.180179 6.105957 11.439378 11.007832 10.570486 3.246661 5.479944 6.453442 3.354913 6.671258 2.281905 7.117547 7.574783 6.850545 1.086447 6.296553 9.130466 8.853049 8.242307 4.397007 7.327651 7.575387 6.220147 2.792075 8.098498 0.000000 4.900483 5.194254 5.172811 2.111372 6.080104 8.553156 8.367033 7.913208 5.541054 3.249125 5.443056 6.790425 3.354901 7.220924 2.281939 5.993983 5.685338 6.333177 1.086491 6.864202 6.683381 6.417589 7.482374 4.397029 6.199307 5.626139 8.225406 2.791603 6.535100 0.000000 5.277405 4.657001 7.721534 6.159661 4.987102 2.430754 3.973675 2.689056 6.960190 5.482413 3.440358 7.881111 5.579773 9.100401 6.323750 2.184308 3.930920 8.979647 6.620277 2.168903 1.093039 3.449884 7.841230 5.469435 2.534583 5.023859 10.056660 6.843408 9.755925 7.346253 0.000000 6.163875 4.573134 7.214428 6.053693 6.920982 3.975244 2.429336 2.690610 7.213357 6.285263 3.442704 8.377956 7.034743 9.064528 7.282340 3.939549 2.185216 8.408154 6.711969 2.171710 3.450363 1.092894 8.833261 7.577173 5.034090 2.549191 10.052812 8.017517 8.765403 6.910175 4.334286 0.000000 0.4576227 0.1367498 0.1238309 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= 235 236 236 236 236 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 12246 NPrTT= 63326 LenC2= 10279 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.52D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1384.64117408800 -1384.68254729871 -0.041373210709 -1378.33472226774 6.347825030964 -1384.76889878575 -6.434176518004 -1385.12045013541 -0.351551349660 -1384.93260818771 0.187841947694 -1385.21189623251 -0.279288044796 -1385.23595408596 -0.024057853452 -1385.24582176835 -0.009867682392 -1385.25321092954 -0.007389161183 -1385.25384143565 -0.000630506110 -1385.25387774540 -0.000036309760 -1385.25388035141 -0.000002606007 -1385.25391943888 -0.000039087467 -1385.25391442951 0.000005009366 -1385.25392062417 -0.000006194657 -1385.25392061726 0.000000006914 -1385.25392072639 -0.000000109135 -1385.25392073515 -0.000000008758 -1385.25392073970 -0.000000004551 -1385.25392073985 -0.000000000147 -1385.25392073990 -0.000000000052 -1385.25392073993 -0.000000000026 -1385.25392074 23 1.381929355721e+03 -7.047319890407e+03 2.382884713790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36208807e+00 7.75637819e-01 1.02025239e+00 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 15 8 8 8 8 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 0.041550888 0.013168640 0.032514483 -0.013278980 -0.042419884 0.046887723 -0.015020246 -0.012121019 0.034094781 -0.014497423 -0.014508361 0.033087082 -0.009052747 0.005407564 -0.095071825 -0.013689368 0.040298363 -0.031644124 -0.028213584 -0.033283779 0.030104895 0.002783414 -0.000727990 -0.000012534 -0.036644795 0.013863778 -0.021089615 -0.000826037 -0.026342375 -0.030216302 -0.009957799 0.005510485 -0.002959079 0.014743486 0.006720119 -0.021001954 0.009880947 0.013331290 -0.018911588 0.020907838 -0.007300822 0.003514230 0.002288446 0.021712416 0.005924904 -0.012561189 0.013159900 -0.007853513 0.000647626 -0.010016273 0.007626308 0.031780362 -0.019059550 0.018147591 -0.002770878 0.033935218 0.022720853 0.020187096 -0.002882042 0.000368597 0.006344344 0.010966510 -0.008938678 0.002831207 -0.013247042 0.010450532 -0.001809982 0.001047589 -0.004559748 0.000260469 -0.001489952 -0.004738295 0.006176856 0.000868465 -0.004118508 0.003805862 -0.002794916 0.001902379 0.004444371 -0.000842613 -0.001086469 0.000972094 0.004538214 -0.000424012 0.002642178 -0.002515785 0.002615456 -0.000963359 0.003051137 0.003224551 -0.006438242 0.001463822 -0.000765425 -0.006522852 0.000508894 0.000207300 0.095071825 0.019424316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1385.31006795785 -1385.31009730296 -0.000029345113 -1385.31009499574 0.000002307219 -1385.31009759687 -0.000002601122 -1385.31009758588 0.000000010988 -1385.31009762942 -0.000000043538 -1385.31009764033 -0.000000010913 -1385.31009764057 -0.000000000241 -1385.31009764057 0.000000000006 -1385.31009764 9 1.379655421417e+03 -6.941421627440e+03 2.331776182655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V -76.505481 -18.865015 -18.864003 -18.818253 -18.791649 -18.791639 -18.759322 -14.203251 -9.998673 -9.991828 -9.990974 -9.988721 -9.987527 -9.970443 -9.947684 -9.946499 -9.941627 -9.940619 -9.938813 -9.938626 -9.932484 -9.931121 -6.477776 -4.695172 -4.693207 -4.692520 -1.100337 -1.052904 -1.051453 -0.984339 -0.944656 -0.900168 -0.813955 -0.765598 -0.764760 -0.743027 -0.726833 -0.711849 -0.709038 -0.650772 -0.614980 -0.585552 -0.575369 -0.573735 -0.552860 -0.542979 -0.524349 -0.513724 -0.508520 -0.486314 -0.465471 -0.460736 -0.458055 -0.442028 -0.426957 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1.541181 1.731007 1.658369 1.473847 1.465123 1.625373 1.702018 1.739011 1.700320 1.702282 1.906499 1.815588 1.765890 1.987995 2.046416 1.993611 1.960527 1.887131 2.075604 2.033426 2.040106 2.573632 2.766817 2.206688 2.109667 1.957539 2.080139 1.920413 2.202889 2.178996 2.558119 2.272367 2.345991 2.346081 2.595225 3.098250 3.351417 2.528159 2.544629 2.777830 2.138839 2.349312 2.404257 2.657533 2.503373 2.538483 2.300460 2.511662 2.438544 2.401850 2.571123 2.540446 2.631698 2.572983 2.664414 2.752731 2.287289 2.731309 2.708824 2.795979 2.695119 2.591687 2.837934 2.676948 2.821513 2.910930 2.865638 2.868508 2.921862 3.020626 3.043971 3.022586 3.066670 2.654096 2.671812 2.920017 2.820994 2.597789 2.993728 2.950328 2.707184 2.749597 2.795053 2.856376 4.009765 3.015695 4.987658 4.833517 5.350273 5.365688 5.409758 5.362785 11.461909 11.533373 11.505184 25.547513 57.409500 57.400814 57.399894 57.399230 57.399387 57.408472 57.403522 57.404792 57.400653 57.393517 57.391560 57.387555 57.392647 57.383067 80.066683 105.846280 105.852102 105.845145 105.845204 105.841119 105.838664 431.624740 1.379655421417D+03 PT4800.400S 2017-07-24T14:14:47.000+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 P O O O O 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 1.223911 -0.532030 -0.126519 -0.132083 -0.582959 -0.205925 -0.208211 0.029534 -0.082258 -0.108727 0.432856 -0.300444 -0.292993 -0.268506 -0.265417 -0.293219 -0.356815 -0.201117 -0.197383 0.388817 -0.398766 -0.342011 0.289210 0.291800 0.303181 0.269355 0.269319 0.270791 0.270796 0.273095 0.290238 0.292479 0.00000 -18.79164 -18.75932 -14.20325 -9.99867 -9.99183 -9.99097 -9.98872 -9.98753 -9.97044 -9.94768 -9.94650 -9.94163 -9.94062 -9.93881 -9.93863 -9.93248 -9.93112 -6.47778 -4.69517 -4.69321 -4.69252 -1.10034 -1.05290 -1.05145 -0.98434 -0.94466 -0.90017 -0.81396 -0.76560 -0.76476 -0.74303 -0.72683 -0.71185 -0.70904 -0.65077 -0.61498 -0.58555 -0.57537 -0.57373 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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|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|V|V -76.50548 -18.86502 -18.86400 -18.81825 -18.79165 -18.79164 -18.75932 -14.20325 -9.99867 -9.99183 -9.99097 -9.98872 -9.98753 -9.97044 -9.94768 -9.94650 -9.94163 -9.94062 -9.93881 -9.93863 -9.93248 -9.93112 -6.47778 -4.69517 -4.69321 -4.69252 -1.10034 -1.05290 -1.05145 -0.98434 -0.94466 -0.90017 -0.81396 -0.76560 -0.76476 -0.74303 -0.72683 -0.71185 -0.70904 -0.65077 -0.61498 -0.58555 -0.57537 -0.57373 -0.55286 -0.54298 -0.52435 -0.51372 -0.50852 -0.48631 -0.46547 -0.46074 -0.45806 -0.44203 -0.42696 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74222 1.22734 0.95412 1.02587 1.01845 0.37315 1.82912 1.83013 1.83202 0.16541 0.16481 0.16371 0.55737 0.57820 0.60094 0.37513 0.28612 0.08981 1.13240 0.85931 0.93960 0.95049 0.98767 1.17800 1.24574 0.25660 0.45743 0.48683 1.13243 0.85923 0.96335 0.88793 1.11664 1.17105 1.12194 0.28342 0.37502 0.27325 1.13243 0.85922 0.96282 0.88979 1.21121 1.13205 1.06575 0.44216 0.26887 0.22181 1.13272 0.85904 0.96396 1.02446 1.17727 1.20297 0.92997 0.48147 0.48778 0.33931 1.13276 0.85883 0.99052 0.93015 1.28875 1.00676 0.99118 0.41242 0.33246 0.27204 1.13276 0.85884 0.99037 0.93037 1.23603 1.06065 0.99003 0.38447 0.36184 0.27229 1.15967 0.83047 0.89460 0.64711 1.00500 0.95767 0.94539 0.17827 0.25432 0.10669 1.17435 0.81410 0.75111 0.54272 0.92336 0.91000 0.74183 0.03819 0.14991 0.01677 1.17437 0.81408 0.74972 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0.10300 0.18576 0.13551 0.50629 0.20249 0.50640 0.20200 0.50548 0.19478 0.50934 0.22322 0.50832 0.22626 0.50815 0.22573 0.50832 0.22136 0.50814 0.22086 0.50621 0.20663 0.50649 0.20544 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 P O O O O 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 1.186102 -0.494052 -0.184248 -0.186116 -0.598937 -0.215867 -0.217638 0.020826 -0.062325 -0.085873 0.365410 -0.297316 -0.287131 -0.249784 -0.248021 -0.299141 -0.339678 -0.157568 -0.154732 0.381162 -0.340690 -0.332494 0.291225 0.291600 0.299743 0.267439 0.265414 0.266123 0.270327 0.271009 0.287160 0.288072 0.00000 3.37562707e+00 5.23517172e-01 1.03317546e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5800 1.3306 2.6261 9.0710 -154.5460 -115.3648 -130.8333 -5.9094 2.6500 1.9993 -20.9647 18.2166 2.7481 -5.9094 2.6500 1.9993 349.5530 43.0266 69.7808 16.5284 -84.4077 17.1704 -9.6585 -2.3420 28.5923 2.5005 -9481.4337 -1795.7388 -1018.5937 -301.1854 -20.6013 147.8673 -48.4029 41.9051 -53.0789 -1563.0013 -1496.3576 -426.8233 -2.4877 9.4509 17.4687 0 -1385.3100976 9.484E-9 3.871E-5 -15.5867255,13.5435784,2.0431471,-4.3935269,1.97021,1.4863946 C01 [X(C14H10N1O6P1)] 3.3756271 0.5235172 1.0331755 @ 0.000021634 0.000100006 -0.000138325 -0.000058685 -0.000081928 -0.000037469 0.000080034 -0.000082823 0.000000606 0.000036394 0.000110934 0.000016792 0.000006830 -0.000045658 0.000079668 -0.000011579 0.000025427 -0.000013198 -0.000018359 0.000001938 0.000026745 0.000032059 -0.000024052 -0.000015279 -0.000031854 0.000008164 0.000026791 -0.000002954 -0.000037870 0.000024070 0.000016296 0.000035841 0.000044973 0.000049826 0.000016009 -0.000004118 -0.000046083 0.000010621 0.000010729 -0.000000362 -0.000032270 -0.000022068 0.000070161 0.000031901 -0.000018722 0.000011795 -0.000017839 0.000000467 0.000003477 0.000015136 -0.000001435 -0.000087232 0.000084948 0.000030829 -0.000056156 -0.000145357 0.000001851 -0.000007381 0.000014062 0.000000834 -0.000013634 -0.000001117 0.000001815 -0.000009038 0.000005269 -0.000006419 -0.000004716 -0.000002347 -0.000003681 0.000000693 0.000007889 0.000003569 0.000001215 0.000005950 -0.000002986 -0.000009652 -0.000002979 0.000003003 -0.000005424 -0.000006712 -0.000003976 0.000008828 -0.000000909 0.000003682 0.000015973 -0.000015761 -0.000009390 -0.000001975 0.000016645 0.000001259 0.000007736 0.000008445 -0.000003732 0.000002131 -0.000001563 0.000003116 309.1266609999998 AuxInfo=1/0/N:14,15,12,13,21,22,16,17,18,19,20,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,22.4/rA:32P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;;;s6s7;s1s3;s1s4;s2;s9;s10;s12;s13;s11;s11;s3s14;s4s15;s8;s16s20;s17s20;s12;s13;s16;s17;s14;s15;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000149940 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H10NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.1266609999998 0 1 AuxInfo=1/0/N:14,15,12,13,21,22,16,17,18,19,20,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,22.4/rA:32P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;;;s6s7;s1s3;s1s4;s2;s9;s10;s12;s13;s11;s11;s3s14;s4s15;s8;s16s20;s17s20;s12;s13;s16;s17;s14;s15;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7726.inp" -scrdir="/scratch/" chk=000149940-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149940 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000181 0.000051 0.033982 0.010760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.899555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.6798648308 248 580 248 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.1266609999998 AuxInfo=1/0/N:14,15,12,13,21,22,16,17,18,19,20,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,22.4/rA:32P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;;;s6s7;s1s3;s1s4;s2;s9;s10;s12;s13;s11;s11;s3s14;s4s15;s8;s16s20;s17s20;s12;s13;s16;s17;s14;s15;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.785933 0.000000 2.807028 3.172224 0.000000 2.817696 3.224400 3.418374 0.000000 1.600263 2.888421 4.151293 4.132430 0.000000 7.371536 6.397029 9.507677 7.747175 7.324544 0.000000 7.724704 6.363145 9.294804 7.707254 8.108611 2.282133 0.000000 6.864824 5.667880 8.727703 7.091201 7.073366 1.293482 1.293758 0.000000 1.815887 2.716644 1.408938 3.543076 2.859807 8.967516 9.070755 8.338269 0.000000 1.825665 2.829799 3.485787 1.410688 2.833280 7.398690 7.730447 6.914541 3.034004 0.000000 2.805012 1.403714 4.527742 3.758118 3.506026 5.008440 5.007414 4.266758 4.084871 3.402825 0.000000 2.897239 3.864831 2.295259 4.851859 3.352157 9.986497 10.194628 9.420566 1.386192 4.225999 5.205293 0.000000 2.908712 4.033473 4.755280 2.295558 3.314422 7.518761 8.140450 7.234461 4.199561 1.387364 4.327636 5.216316 0.000000 4.058122 4.759183 2.288778 5.462611 4.758656 11.087807 11.069729 10.411223 2.269201 5.157738 6.156039 1.445549 6.221486 0.000000 4.070113 4.913678 5.381085 2.289190 4.721937 7.946237 8.373762 7.604839 5.159440 2.271373 5.101993 6.264575 1.445375 7.072121 0.000000 3.230561 2.482121 5.550429 4.415747 3.304769 4.182574 4.810075 3.779896 4.830514 3.726255 1.420221 5.820905 4.251831 6.972834 5.160055 0.000000 4.026346 2.389882 5.146861 4.327150 4.904068 4.805310 4.177675 3.775048 5.038366 4.386697 1.417653 6.205533 5.338915 6.947961 5.831702 2.471672 0.000000 3.982331 4.403844 1.403146 4.729648 5.089855 10.794020 10.547270 10.004713 2.243723 4.775682 5.788048 2.276093 5.958883 1.386192 6.585444 6.801091 6.372051 0.000000 3.994108 4.503141 4.695728 1.403510 5.061731 8.063816 8.110077 7.508113 4.816570 2.246158 4.791142 6.049472 2.276065 6.649693 1.386273 5.214205 5.275674 5.921878 0.000000 5.424508 4.191677 7.265869 5.802845 5.731742 2.377901 2.377355 1.476482 6.864635 5.582978 2.790282 7.955444 6.050574 8.937282 6.537537 2.433375 2.428069 8.540026 6.381104 0.000000 4.615249 3.744478 6.860287 5.413634 4.615549 2.776869 3.652219 2.492193 6.218695 4.871708 2.437149 7.220588 5.202138 8.353508 5.915869 1.406147 2.838338 8.130972 6.006769 1.413155 0.000000 5.205348 3.685675 6.539337 5.348824 5.868363 3.653206 2.774293 2.492307 6.381919 5.399250 2.439558 7.533010 6.129164 8.331592 6.518308 2.847080 1.404020 7.775704 6.068988 1.414939 2.470720 0.000000 3.208544 4.318808 3.341675 5.512270 3.113601 10.057292 10.478147 9.611328 2.205066 4.651551 5.539031 1.087892 5.461634 2.281149 6.656031 5.920259 6.671320 3.333507 6.645164 8.179282 7.302807 7.922089 0.000000 3.217767 4.508749 5.392864 3.341905 3.070507 7.563150 8.470194 7.449003 4.594199 2.205158 4.736267 5.415449 1.087904 6.562786 2.281079 4.367412 5.892164 6.516082 3.333529 6.320538 5.280844 6.603168 5.444268 0.000000 2.878824 2.744114 5.510921 4.515959 2.476648 4.851253 5.785833 4.668802 4.561855 3.520449 2.185301 5.402421 3.879121 6.683262 5.006648 1.094933 3.459786 6.698900 5.289359 3.433177 2.179489 3.941577 5.336381 3.756569 0.000000 4.270288 2.573210 4.743588 4.323885 5.389558 5.787970 4.859510 4.673105 4.916952 4.638431 2.167354 6.089501 5.747664 6.616895 6.134824 3.449565 1.093245 5.885598 5.357853 3.433272 3.931069 2.184641 6.700243 6.425590 4.344486 0.000000 5.075001 5.783219 3.337957 6.520780 5.612226 12.067926 12.063096 11.404474 3.322770 6.197781 7.169225 2.269540 7.202203 1.087657 8.061621 7.954862 7.954367 2.211813 7.671008 9.935476 9.334758 9.332482 2.762979 7.480365 7.622538 7.603152 0.000000 5.087033 5.953599 6.426219 3.338284 5.572346 8.357049 8.897475 8.125620 6.191935 3.324986 6.036814 7.238446 2.269687 8.048460 1.087698 5.952723 6.731918 7.588794 2.211620 7.190695 6.562742 7.285715 7.573086 2.763390 5.767580 7.084163 9.007346 0.000000 4.889064 5.121903 2.110943 5.180179 6.105956 11.439378 11.007833 10.570486 3.246661 5.479944 6.453442 3.354913 6.671258 2.281905 7.117547 7.574783 6.850545 1.086446 6.296553 9.130466 8.853049 8.242307 4.397006 7.327651 7.575388 6.220148 2.792074 8.098498 0.000000 4.900483 5.194254 5.172811 2.111372 6.080104 8.553156 8.367034 7.913208 5.541054 3.249124 5.443055 6.790424 3.354901 7.220924 2.281939 5.993983 5.685339 6.333177 1.086490 6.864203 6.683381 6.417589 7.482373 4.397029 6.199308 5.626140 8.225405 2.791603 6.535100 0.000000 5.277406 4.657002 7.721534 6.159661 4.987103 2.430753 3.973675 2.689055 6.960191 5.482413 3.440359 7.881111 5.579774 9.100401 6.323750 2.184308 3.930920 8.979647 6.620277 2.168903 1.093039 3.449884 7.841230 5.469435 2.534583 5.023859 10.056660 6.843409 9.755925 7.346253 0.000000 6.163875 4.573135 7.214428 6.053694 6.920982 3.975244 2.429337 2.690611 7.213358 6.285264 3.442704 8.377956 7.034744 9.064528 7.282340 3.939549 2.185217 8.408155 6.711969 2.171710 3.450364 1.092894 8.833261 7.577173 5.034090 2.549191 10.052812 8.017517 8.765404 6.910176 4.334286 0.000000 C14H10NO6P 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 0 309.1266609999998 AuxInfo=1/0/N:14,15,12,13,21,22,16,17,18,19,20,11,9,10,8,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,22.4/rA:32P4OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1;;;s6s7;s1s3;s1s4;s2;s9;s10;s12;s13;s11;s11;s3s14;s4s15;s8;s16s20;s17s20;s12;s13;s16;s17;s14;s15;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4576226 0.1367498 0.1238309 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= 12246 NPrTT= 63326 LenC2= 10279 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.52D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1384.68309111851 -1384.76966099670 -0.086569878188 -1384.71529043383 0.054370562872 -1383.57387694659 1.141413487232 -1383.57381685578 0.000060090819 -1382.02077980131 1.553037054466 -1380.88276646051 1.138013340799 -1382.21748428290 -1.334717822386 -1385.09867793374 -2.881193650844 -1384.92390376797 0.174774165770 -1384.99655878323 -0.072655015260 -1385.24359897838 -0.247040195154 -1385.29092100985 -0.047322031471 -1385.30840474261 -0.017483732750 -1385.30998247476 -0.001577732155 -1385.31003417284 -0.000051698081 -1385.31005712715 -0.000022954312 -1385.31005948261 -0.000002355453 -1385.31005987954 -0.000000396936 -1385.31005989800 -0.000000018454 -1385.31005990111 -0.000000003115 -1385.31005990134 -0.000000000228 -1385.31005990139 -0.000000000049 -1385.31005990137 0.000000000020 -1385.31005990 24 1.379655693740e+03 -6.941421976184e+03 2.331776357712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407894. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 6.89D+02 1.95D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 2.93D+02 2.91D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 1.34D+00 1.17D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 1.44D-03 4.36D-03. 90 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 4.63D-07 6.90D-05. 26 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 5.08D-11 7.73D-07. 4 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.24D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 504 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.508 28.133 160.982 0.917 9.357 187.135 480.969 71.373 277.616 -0.049 52.193 503.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2781.800S 2017-07-24T14:26:46.000+02:00 -76.50547 -18.86502 -18.86400 -18.81824 -18.79165 -18.79164 -18.75930 -14.20325 -9.99867 -9.99181 -9.99098 -9.98871 -9.98752 -9.97045 -9.94768 -9.94650 -9.94162 -9.94061 -9.93881 -9.93863 -9.93249 -9.93113 -6.47777 -4.69517 -4.69320 -4.69252 -1.10034 -1.05290 -1.05145 -0.98434 -0.94466 -0.90016 -0.81396 -0.76559 -0.76476 -0.74303 -0.72683 -0.71185 -0.70904 -0.65077 -0.61498 -0.58556 -0.57537 -0.57373 -0.55286 -0.54298 -0.52435 -0.51372 -0.50852 -0.48631 -0.46547 -0.46074 -0.45806 -0.44202 -0.42695 -0.42396 -0.42103 -0.41929 -0.40772 -0.40492 -0.39905 -0.39571 -0.38993 -0.38717 -0.37869 -0.36883 -0.35621 -0.34916 -0.34126 -0.32592 -0.31110 -0.28327 -0.28135 -0.26398 -0.26244 -0.25467 -0.25224 -0.24940 -0.24605 -0.24130 -0.23328 -0.23019 -0.13029 -0.09998 -0.07091 -0.06303 -0.04485 -0.03118 -0.02180 -0.00960 -0.00683 0.03667 0.04542 0.06261 0.07245 0.07912 0.08923 0.09702 0.09778 0.09953 0.10066 0.10923 0.12232 0.12826 0.13290 0.13716 0.14077 0.14833 0.15318 0.16010 0.17137 0.18668 0.19429 0.20272 0.21087 0.21897 0.22096 0.23301 0.24877 0.25432 0.26277 0.26464 0.26657 0.27722 0.28609 0.29620 0.29932 0.30209 0.30681 0.31193 0.31488 0.32058 0.32329 0.32923 0.33016 0.33621 0.34169 0.34457 0.35302 0.35772 0.36476 0.36772 0.37185 0.37752 0.38085 0.38839 0.39175 0.39754 0.40280 0.41521 0.41864 0.44209 0.44656 0.45041 0.46890 0.48329 0.49908 0.51215 0.52597 0.53911 0.54205 0.55585 0.56497 0.57100 0.57955 0.58493 0.59506 0.60143 0.61129 0.61821 0.63799 0.65005 0.65406 0.67355 0.68842 0.69088 0.70431 0.72014 0.73183 0.73594 0.74654 0.76634 0.76974 0.78484 0.79812 0.80823 0.82304 0.83591 0.84475 0.85792 0.86189 0.87656 0.89119 0.89651 0.90236 0.91632 0.94756 0.95137 0.97280 1.01150 1.03453 1.05931 1.08383 1.10402 1.10548 1.11933 1.12233 1.18704 1.22629 1.23488 1.25374 1.32994 1.33452 1.35090 1.37262 1.45445 1.51837 1.54562 1.68870 1.70485 1.73440 1.74979 4.68836 4.75787 4.80656 6.37230 22.23472 22.33858 22.35844 22.41226 22.41319 22.50455 22.54495 22.55038 22.56527 22.59466 22.67544 22.67955 22.68535 22.74562 31.35178 41.44278 41.45394 41.46957 41.50869 41.54067 41.56239 166.76452 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 P O O O O 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 1.185935 -0.494162 -0.184317 -0.186230 -0.599012 -0.215876 -0.217644 0.020822 -0.062152 -0.085661 0.365711 -0.297307 -0.287061 -0.249782 -0.247990 -0.299374 -0.339722 -0.157537 -0.154732 0.381244 -0.340693 -0.332517 0.291223 0.291607 0.299766 0.267447 0.265389 0.266092 0.270330 0.270990 0.287145 0.288069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P O O O O O O N C C C C C C C C C C C C C C 1.185935 -0.494162 -0.184317 -0.186230 -0.599012 -0.215876 -0.217644 0.020822 -0.062152 -0.085661 0.365711 -0.006084 0.004546 0.015606 0.018101 0.000391 -0.072275 0.112793 0.116258 0.381244 -0.053548 -0.044448 0.00000 -3.36240423e+00 8.07824303e-01 -8.81209328e-01 2.80507576e+02 2.81327139e+01 1.60981703e+02 9.16725997e-01 9.35698342e+00 1.87135243e+02 -6.5803 -3.5520 -0.0015 -0.0012 -0.0012 2.5348 16.7177 25.0515 34.6833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6632 25.0213 34.6485 38.3653 48.6283 50.0848 73.0938 80.2228 108.0860 142.3740 160.9916 189.9250 223.4467 244.9273 270.3541 275.6548 277.5108 325.1561 376.3661 393.1456 416.1970 464.6358 496.0536 507.5195 539.7706 568.8190 587.3556 588.7927 619.2131 627.1461 634.1461 661.2711 666.7517 734.0882 754.9249 756.3497 772.3263 829.4270 838.9061 843.9779 844.9346 868.3616 869.1525 869.4979 874.0503 878.3473 901.9798 902.9758 984.3611 990.7762 993.2645 999.1041 1000.3302 1019.0511 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