Gaussian 09 GINC-KIMIK2077 CBGUSER 000272566 EM64L-G09RevD.01 14-Mar-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 282.1861999999998 0 1 AuxInfo=1/0/N:15,16,20,21,18,11,13,17,9,19,10,6,8,7,14,12,22,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,22.1/rA:33O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s7;s5;s6;s1s8;s8;s2s9s12;s11;s13s15;s10;s10;s17;s18;s19s20;s3s4s19;s5;s9;s11;s13;s15;s17;s16;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10118.inp" -scrdir="/scratch/" chk=000272566.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 000272566 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 12 14 22 33 22 7 10 23 7 8 11 9 12 13 14 24 17 18 15 25 14 16 26 16 27 29 19 28 20 30 21 22 21 31 32 1.2031 1.2047 1.3773 0.997 1.2099 1.4007 1.433 1.0214 1.4951 1.4118 1.4002 1.3593 1.4977 1.3973 1.4589 1.09 1.4054 1.4094 1.4011 1.0902 1.5563 1.3999 1.0946 1.3956 1.0911 1.0905 1.4015 1.0933 1.3942 1.0929 1.3999 1.4842 1.3995 1.0919 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 7 7 10 7 7 8 5 5 6 6 6 12 7 7 14 5 5 17 6 6 15 1 1 8 8 8 16 2 2 9 11 11 16 13 13 15 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 10 23 23 8 11 11 6 9 9 12 13 13 14 24 24 17 18 18 15 25 25 8 14 14 16 26 26 9 12 12 16 27 27 15 29 29 19 28 28 20 30 30 21 22 22 21 31 31 20 32 32 4 19 19 112.1358 125.0005 118.1037 115.9472 118.2833 122.7314 118.9724 115.7862 123.6852 120.5274 120.1928 120.5138 119.2926 122.4324 123.137 114.4299 118.3258 121.1958 120.3772 120.2957 120.9729 118.7234 123.4499 122.7876 113.751 119.9998 119.4055 120.5947 125.9553 120.9525 113.0877 120.4273 119.5586 120.0141 119.7548 119.9343 120.3104 118.9932 121.4941 119.5115 119.5798 120.2655 120.1532 120.9987 117.5635 121.4377 120.6648 119.6326 119.702 119.3795 119.8946 120.7258 119.4564 111.509 129.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 33 33 10 10 23 23 7 7 23 23 8 8 11 11 7 7 11 11 7 7 8 8 5 5 6 6 6 6 13 13 6 6 12 12 7 7 24 24 5 5 18 18 5 5 17 17 6 6 25 25 1 1 8 8 8 8 26 26 11 11 27 27 10 10 28 28 10 10 30 30 17 17 22 22 17 17 21 21 18 18 31 31 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 7 7 7 7 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 4 19 6 9 6 9 17 18 17 18 5 9 5 9 12 13 12 13 15 25 15 25 14 24 14 24 1 14 1 14 16 26 16 26 2 12 2 12 19 28 19 28 20 30 20 30 16 27 16 27 2 9 2 9 15 29 15 29 13 29 13 29 21 22 21 22 21 31 21 31 20 32 20 32 3 4 3 4 19 32 19 32 0.3834 -179.7854 -171.3659 8.2304 20.2609 -160.1429 -138.5951 45.0508 30.0023 -146.3519 -164.0117 16.3783 17.3131 -162.2969 -1.3565 178.9666 177.3697 -2.3073 -179.7891 1.2503 1.5444 -177.4162 179.4551 -0.2193 -0.9669 179.3587 153.0852 -25.7134 -27.234 153.9674 1.5219 -178.5027 -178.1579 1.8175 154.2125 -26.5593 -26.0869 153.1412 -176.5947 3.8042 -0.2096 -179.8107 177.0934 -2.4674 0.8135 -178.7473 -0.0036 -179.9409 178.9802 -0.9572 39.181 -140.0904 -142.0113 38.7172 0.0471 179.8044 -179.9281 -0.1707 -0.8073 179.4363 179.1298 -0.6267 -0.4973 179.5989 179.1118 -0.792 -0.7202 179.5486 178.8411 -0.8901 0.5931 -179.4341 -179.5068 0.4659 176.5853 -3.6039 -3.318 176.4927 0.0247 -179.9479 179.7556 -0.2169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 9982 LenP2D= 32319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.45D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00972 0.01174 0.01348 0.01431 0.01493 0.01687 0.01731 0.01743 0.01757 0.01856 0.01966 0.01991 0.02014 0.02040 0.02052 0.02072 0.02083 0.02092 0.02097 0.02103 0.02112 0.02114 0.02120 0.02127 0.02137 0.02679 0.03370 0.04306 0.05889 0.15513 0.15820 0.15919 0.15992 0.15997 0.15998 0.15999 0.16000 0.16003 0.16055 0.16088 0.21893 0.21996 0.22407 0.22638 0.23333 0.23436 0.23655 0.24214 0.24491 0.24796 0.24830 0.24984 0.24990 0.25001 0.25221 0.25972 0.27082 0.31785 0.33083 0.33589 0.34048 0.34288 0.34418 0.34435 0.34595 0.34625 0.34694 0.34763 0.34791 0.35447 0.36856 0.40061 0.40466 0.41492 0.41708 0.42161 0.44140 0.44596 0.44712 0.45252 0.45592 0.45684 0.45760 0.46135 0.47133 0.47671 0.48288 0.49798 0.52333 0.79602 0.99203 1.02863 RFO step: Lambda=-1.38555261D-06. 1 2 3 0.00111393 0.00000171 0.00000000 0.00000890 0.00000884 0.00000884 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.38409 2.40560 2.64773 1.87953 2.37144 2.63848 2.68777 1.93048 2.81761 2.70136 2.68375 2.62578 2.83378 2.67448 2.74600 2.06524 2.67547 2.68884 2.66836 2.07086 2.92340 2.66238 2.06935 2.67157 2.06938 2.06842 2.67268 2.07251 2.66494 2.06565 2.67864 2.81449 2.66654 2.06876 2.06469 1.90177 2.25635 2.02460 1.99647 2.08115 2.13831 2.06368 2.02629 2.14470 2.11201 2.11878 2.09967 2.06434 2.15464 2.11309 2.01307 2.05729 2.14277 2.08101 2.11238 2.11738 2.05283 2.12551 2.10918 2.04849 2.10791 2.05365 2.12160 2.13975 2.09320 2.04984 2.09968 2.08683 2.09663 2.08239 2.10161 2.09909 2.10090 2.11627 2.06599 2.09277 2.10009 2.08993 2.10178 2.04986 2.13154 2.11302 2.07839 2.09170 2.07669 2.08771 2.11877 2.12686 1.96428 2.19202 0.00557 3.14052 -2.90220 0.26012 0.36222 -2.75865 -2.64130 0.57083 0.37909 -2.69196 -3.06228 0.05901 0.09046 -3.07143 -0.05274 3.11979 3.07818 -0.03247 -3.11544 0.06427 0.03719 -3.06628 3.09332 0.02939 -0.02656 -3.09049 -3.12073 0.01589 -0.00947 3.12715 0.00498 3.13884 -3.10662 0.02724 -3.12248 -0.01103 -0.05448 3.05697 -3.08157 0.06795 -0.00794 3.14157 3.08902 -0.02223 0.01888 -3.09236 -0.01429 3.13814 3.09054 -0.04021 -0.01772 -3.13001 3.12880 0.01651 0.01858 -3.13734 -3.11497 0.01229 -0.01404 -3.14132 3.11665 -0.01063 -0.00947 3.13619 3.12443 -0.01309 -0.01265 -3.14135 3.09877 -0.02992 0.01577 -3.13261 -3.13009 0.00471 3.12970 -0.01883 -0.00775 3.12691 -0.00471 -3.13939 3.12389 -0.01079 0.00003 -0.00016 0.00007 0.00006 0.00009 0.00008 -0.00006 -0.00004 0.00015 0.00002 0.00007 0.00002 -0.00005 -0.00003 -0.00006 -0.00003 0.00004 0.00004 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00012 -0.00005 -0.00007 -0.00006 0.00015 -0.00009 0.00016 -0.00015 -0.00001 0.00000 0.00005 -0.00005 0.00003 -0.00003 0.00000 -0.00006 0.00011 -0.00005 0.00004 0.00003 -0.00007 -0.00001 -0.00005 0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00013 0.00009 0.00004 -0.00014 0.00016 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00005 0.00004 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00007 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00009 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00015 0.00016 -0.00016 0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00012 0.00014 -0.00011 0.00000 -0.00009 -0.00001 0.00016 -0.00003 0.00015 0.00002 0.00004 -0.00005 -0.00013 0.00005 -0.00031 -0.00002 -0.00009 -0.00002 -0.00004 -0.00004 -0.00016 -0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00022 -0.00011 -0.00002 0.00008 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0.00001 -0.00032 -0.00025 0.00021 -0.00002 0.00027 0.00005 -0.00211 0.00275 -0.00218 0.00269 -0.00009 0.00014 -0.00016 0.00006 -0.00013 -0.00030 0.00025 0.00010 0.00018 0.00014 -0.00029 -0.00004 0.00028 0.00003 0.00011 0.00010 0.00004 -0.00011 0.00024 -0.00002 0.00018 0.00009 0.00007 -0.00006 0.00008 0.00010 -0.00003 -0.00012 0.00001 0.00000 -0.00005 0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00006 0.00002 -0.00001 -0.00010 0.00043 -0.00005 -0.00032 -0.00021 0.00051 -0.00030 0.00061 -0.00070 0.00007 0.00008 0.00022 -0.00030 0.00018 -0.00034 0.00020 -0.00017 0.00047 -0.00029 0.00014 0.00025 -0.00039 0.00006 -0.00031 0.00025 -0.00003 0.00031 -0.00028 0.00010 0.00024 -0.00036 0.00001 -0.00002 0.00001 -0.00006 0.00002 0.00003 0.00023 -0.00009 -0.00014 0.00004 0.00020 -0.00024 0.00001 -0.00001 0.00001 0.00019 -0.00018 -0.00001 -0.00016 0.00006 0.00010 -0.00012 0.00002 0.00010 -0.00028 0.00017 0.00160 0.00243 0.00091 0.00175 -0.00358 -0.00371 -0.00289 -0.00302 0.00005 -0.00078 0.00019 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-0.00297 0.00235 -0.00026 -0.00008 -0.00020 -0.00002 2.38408 2.40544 2.64787 1.87963 2.37153 2.63862 2.68764 1.93041 2.81802 2.70141 2.68389 2.62581 2.83371 2.67443 2.74594 2.06520 2.67556 2.68891 2.66839 2.07077 2.92333 2.66239 2.06933 2.67145 2.06938 2.06841 2.67264 2.07252 2.66495 2.06561 2.67867 2.81450 2.66650 2.06877 2.06465 1.90190 2.25668 2.02453 1.99624 2.08095 2.13883 2.06336 2.02691 2.14406 2.11200 2.11879 2.09986 2.06414 2.15477 2.11291 2.01314 2.05715 2.14309 2.08082 2.11254 2.11759 2.05246 2.12549 2.10898 2.04871 2.10792 2.05380 2.12144 2.13974 2.09331 2.04965 2.09969 2.08683 2.09661 2.08234 2.10163 2.09913 2.10105 2.11622 2.06589 2.09281 2.10022 2.08975 2.10175 2.04988 2.13155 2.11311 2.07828 2.09172 2.07663 2.08773 2.11881 2.12652 1.96451 2.19215 0.00310 -3.14003 -2.90135 0.26183 0.36291 -2.75709 -2.64293 0.56931 0.37763 -2.69333 -3.06121 0.05922 0.09136 -3.07139 -0.05309 3.11927 3.07800 -0.03283 -3.11506 0.06475 0.03741 -3.06596 3.09368 0.02945 -0.02530 -3.08953 -3.12291 0.01505 -0.01147 3.12649 0.00534 3.13895 -3.10643 0.02718 -3.12142 -0.01346 -0.05315 3.05482 -3.08149 0.06780 -0.00794 3.14135 3.08878 -0.02220 0.01874 -3.09224 -0.01437 3.13819 3.09038 -0.04024 -0.01762 -3.12652 3.12757 0.01866 0.01838 -3.13766 -3.11491 0.01223 -0.01398 -3.14115 3.11658 -0.01058 -0.00945 3.13608 3.12466 -0.01300 -0.01238 -3.14113 3.09878 -0.02997 0.01588 -3.13268 -3.12984 0.00479 3.12686 -0.01633 -0.01072 3.12927 -0.00497 -3.13946 3.12369 -0.01081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000053 0.005509 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.511793e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 12 14 22 33 22 7 10 23 7 8 11 9 12 13 14 24 17 18 15 25 14 16 26 16 27 29 19 28 20 30 21 22 21 31 32 1.2616 1.273 1.4011 0.9946 1.2549 1.3962 1.4223 1.0216 1.491 1.4295 1.4202 1.3895 1.4996 1.4153 1.4531 1.0929 1.4158 1.4229 1.412 1.0959 1.547 1.4089 1.0951 1.4137 1.0951 1.0946 1.4143 1.0967 1.4102 1.0931 1.4175 1.4894 1.4111 1.0947 1.0926 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 22 7 7 10 7 7 8 5 5 6 6 6 12 7 7 14 5 5 17 6 6 15 1 1 8 8 8 16 2 2 9 11 11 16 13 13 15 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 10 23 23 8 11 11 6 9 9 12 13 13 14 24 24 17 18 18 15 25 25 8 14 14 16 26 26 9 12 12 16 27 27 15 29 29 19 28 28 20 30 30 21 22 22 21 31 31 20 32 32 4 19 19 108.9635 129.2792 116.0012 114.3894 119.2412 122.5159 118.2399 116.0978 122.8823 121.0091 121.3969 120.3024 118.2777 123.4519 121.0709 115.3406 117.8738 122.7719 119.2328 121.0305 121.3168 117.6184 121.7825 120.8469 117.37 120.7743 117.6653 121.5589 122.5986 119.9316 117.4474 120.3029 119.5665 120.1278 119.3121 120.4135 120.2693 120.3729 121.2533 118.3723 119.9071 120.3262 119.744 120.4229 117.4485 122.1282 121.0671 119.0831 119.8457 118.9855 119.6167 121.3965 121.8599 112.5452 125.5937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 33 33 10 10 23 23 7 7 23 23 8 8 11 11 7 7 11 11 7 7 8 8 5 5 6 6 6 6 13 13 6 6 12 12 7 7 24 24 5 5 18 18 5 5 17 17 6 6 25 25 1 1 8 8 8 8 26 26 11 11 27 27 10 10 28 28 10 10 30 30 17 17 22 22 17 17 21 21 18 18 31 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 22 22 7 7 7 7 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 4 19 6 9 6 9 17 18 17 18 5 9 5 9 12 13 12 13 15 25 15 25 14 24 14 24 1 14 1 14 16 26 16 26 2 12 2 12 19 28 19 28 20 30 20 30 16 27 16 27 2 9 2 9 15 29 15 29 13 29 13 29 21 22 21 22 21 31 21 31 20 32 20 32 3 4 3 4 19 32 19 0.3189 -180.0614 -166.2837 14.9036 20.7534 -158.0593 -151.3354 32.7063 21.7205 -154.2379 -175.4554 3.3812 5.1832 -175.9801 -3.0219 178.7508 176.3668 -1.8605 -178.5018 3.6826 2.1307 -175.6849 177.234 1.684 -1.5219 -177.0719 -178.8045 0.9104 -0.5425 179.1724 0.2856 179.8425 -177.9962 1.5607 -178.9047 -0.6319 -3.1217 175.1512 -176.5607 3.893 -0.4548 179.999 176.9876 -1.2737 1.0818 -177.1795 -0.8188 179.8024 177.0751 -2.3036 -1.0151 -179.3361 179.2672 0.9462 1.0648 -179.7566 -178.4746 0.7039 -0.8045 -179.9843 178.5708 -0.609 -0.5427 179.6906 179.0164 -0.7503 -0.725 -179.9859 177.5465 -1.7145 0.9037 -179.4855 -179.3408 0.2701 179.3184 -1.0787 -0.444 179.1588 -0.2699 -179.8736 178.9855 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 282.1861999999998 AuxInfo=1/0/N:15,16,20,21,18,11,13,17,9,19,10,6,8,7,14,12,22,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,22.1/rA:33O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s7;s5;s6;s1s8;s8;s2s9s12;s11;s13s15;s10;s10;s17;s18;s19s20;s3s4s19;s5;s9;s11;s13;s15;s17;s16;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909397 0.000000 10.599893 9.338787 0.000000 9.790482 9.131268 2.236025 0.000000 5.339492 4.782075 6.059256 5.204586 0.000000 3.594818 4.042272 8.482282 7.476890 2.453356 0.000000 4.004252 3.558714 7.205170 6.436748 1.400661 1.495060 0.000000 2.382619 3.591979 9.622526 8.639314 3.720477 1.411759 2.495689 0.000000 3.554524 2.375631 7.399750 6.940470 2.433411 2.479406 1.359301 2.875982 0.000000 6.318574 5.231640 4.783948 4.313291 1.432980 3.816879 2.513520 4.995090 2.981400 0.000000 4.779351 5.372873 8.779053 7.597887 2.886085 1.400203 2.541567 2.422531 3.747662 4.283706 0.000000 1.203091 2.408705 9.713340 8.942872 4.246624 2.522459 2.873618 1.497683 2.516230 5.257567 3.798450 0.000000 2.899732 4.699251 10.845944 9.718929 4.877515 2.438986 3.789250 1.397283 4.268606 6.232941 2.799972 2.498646 0.000000 2.428463 1.204658 8.780132 8.334560 3.776645 2.901786 2.470502 2.557877 1.458949 4.439139 4.271387 1.556313 3.810456 0.000000 5.053374 6.162344 10.112204 8.815784 4.278257 2.429610 3.819380 2.791157 4.896578 5.681950 1.401105 4.288381 2.417962 5.116146 0.000000 4.286702 5.888087 11.068037 9.798940 5.103067 2.814238 4.308492 2.422440 5.109835 6.522521 2.427188 3.788185 1.399912 4.937323 1.395568 0.000000 7.307640 6.428973 3.649823 2.911229 2.437164 4.848699 3.661268 6.040390 4.171612 1.405412 5.159066 6.331048 7.221385 5.616231 6.508353 7.423575 0.000000 6.651411 4.946494 4.975556 5.115040 2.476301 4.477743 3.100795 5.524057 3.099836 1.409405 5.071765 5.574353 6.816479 4.438083 6.455477 7.216511 2.442323 0.000000 8.428158 7.223006 2.366153 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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|33 H 1S|2S 1.13247 0.85916 0.97968 0.84256 1.07483 1.30677 1.01400 0.27260 0.36291 0.26308 1.13246 0.85919 0.97817 0.83817 1.31197 1.08476 1.00316 0.40414 0.19726 0.32676 1.13229 0.85946 0.94786 0.88103 1.00122 1.23496 1.23291 0.21897 0.46437 0.47059 1.13244 0.85923 0.97203 0.83949 1.29961 1.06038 1.05159 0.44813 0.27160 0.28794 1.15908 0.83116 0.81296 0.77752 0.95671 0.98994 1.17821 0.13569 0.20954 0.47816 1.17431 0.81373 0.75062 0.48938 0.90523 0.91543 0.80248 -0.12104 -0.08664 0.14970 1.17441 0.81387 0.76913 0.31222 0.84148 0.94612 0.77945 -0.10415 -0.12476 0.19158 1.17430 0.81374 0.75317 0.46405 0.92260 0.90666 0.80153 -0.14500 -0.07046 0.14956 1.17422 0.81405 0.74134 0.54503 0.92515 0.91712 0.83614 0.17995 0.09636 0.27649 1.17436 0.81407 0.76407 0.30983 0.83658 0.87251 0.87410 -0.09566 0.00744 -0.04724 1.17433 0.81399 0.75067 0.53716 0.93513 0.91057 0.79169 0.17848 0.06655 0.22199 1.17454 0.81367 0.79030 0.39592 0.81364 0.92127 0.77073 0.15807 0.19482 0.11297 1.17437 0.81396 0.75628 0.55643 0.94576 0.91306 0.76125 0.15957 0.08603 0.21162 1.17449 0.81380 0.78635 0.35815 0.91688 0.86351 0.74556 0.09910 0.07765 0.15454 1.17440 0.81409 0.75733 0.52412 0.91197 0.93192 0.77229 -0.02325 0.17070 0.20953 1.17439 0.81412 0.75730 0.51926 0.93405 0.91334 0.77303 0.10432 0.04001 0.19658 1.17431 0.81395 0.74685 0.59795 0.91645 0.86913 0.85267 0.15373 0.24428 0.21203 1.17435 0.81403 0.75547 0.53781 0.94845 0.85056 0.83226 0.14319 0.16414 0.17213 1.17431 0.81394 0.75758 0.41458 0.90382 0.87097 0.85757 -0.10767 -0.00715 0.03945 1.17438 0.81409 0.75569 0.52436 0.91476 0.85726 0.85127 -0.06656 0.19614 0.17970 1.17436 0.81401 0.75384 0.56817 0.95831 0.83590 0.82856 0.15559 0.13245 0.12355 1.17455 0.81383 0.80855 0.18969 0.85313 0.81198 0.81805 0.12315 0.13601 0.15488 0.49393 0.19063 0.51108 0.19337 0.51937 0.24603 0.51133 0.20678 0.51703 0.24210 0.50985 0.20865 0.51657 0.23793 0.51351 0.19490 0.51576 0.24093 0.51011 0.20511 0.46832 0.14373 3.3373 -5.4425 2.5806 6.8861 -115.9970 -132.2084 -129.9567 28.8364 -2.3475 0.3684 10.0570 -6.1543 -3.9027 28.8364 -2.3475 0.3684 125.1527 -66.7085 11.6696 11.8113 -59.0490 17.7599 14.1264 16.8933 22.3737 -10.0817 -7418.2027 -1931.2624 -618.6428 310.1502 -307.1326 184.9969 -96.0772 -19.7966 -31.5158 -1937.7927 -1709.4019 -420.4123 0.4723 16.5860 31.8563 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 0 282.1861999999998 AuxInfo=1/0/N:15,16,20,21,18,11,13,17,9,19,10,6,8,7,14,12,22,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,22.1/rA:33O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s7;s5;s6;s1s8;s8;s2s9s12;s11;s13s15;s10;s10;s17;s18;s19s20;s3s4s19;s5;s9;s11;s13;s15;s17;s16;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829192 0.000000 11.370850 9.625197 0.000000 10.538119 9.261116 2.322528 0.000000 5.594655 4.838596 6.107735 5.139375 0.000000 3.703581 4.232513 8.549503 7.401702 2.450336 0.000000 4.201440 3.663161 7.355310 6.459622 1.396225 1.491015 0.000000 2.415214 3.764900 9.834924 8.738847 3.755782 1.429498 2.519706 0.000000 3.718883 2.392744 7.694110 7.108706 2.446779 2.507685 1.389502 2.906580 0.000000 6.634481 5.326246 4.860015 4.296640 1.422308 3.819311 2.546939 5.047382 3.065909 0.000000 4.859446 5.651498 8.649234 7.265804 2.871306 1.420178 2.552742 2.445721 3.810531 4.246835 0.000000 1.261607 2.445183 10.152702 9.303801 4.333270 2.554545 2.939926 1.499574 2.564584 5.390700 3.835389 0.000000 2.839892 4.941045 11.004774 9.750326 4.916089 2.467402 3.822622 1.415276 4.321841 6.277586 2.816010 2.502518 0.000000 2.446691 1.272986 9.104650 8.521075 3.791909 2.959559 2.503657 2.602870 1.453122 4.517422 4.378606 1.546995 3.894451 0.000000 5.079072 6.489376 9.961735 8.458619 4.281501 2.465408 3.845270 2.825266 4.972826 5.656166 1.412037 4.323411 2.435934 5.246175 0.000000 4.248292 6.197907 11.069833 9.633202 5.135912 2.857513 4.348038 2.455272 5.184950 6.541184 2.450915 3.808859 1.408873 5.057728 1.413733 0.000000 7.862144 6.566177 3.697608 2.881346 2.431123 4.856825 3.730713 6.161343 4.335661 1.415797 5.022067 6.614236 7.307810 5.780804 6.379461 7.409319 0.000000 6.771932 5.059338 5.052550 5.122119 2.497685 4.517110 3.144510 5.550863 3.157036 1.422872 5.158679 5.602369 6.859630 4.495143 6.547614 7.295585 2.448805 0.000000 9.012023 7.413039 2.404483 2.443087 3.734893 6.184823 4.964540 7.455392 5.354004 2.455545 6.389247 7.782461 8.648412 6.788703 7.750544 8.785810 1.414320 2.825885 0.000000 8.075056 6.114431 4.192841 4.878565 3.772348 5.917626 4.535328 6.955537 4.448342 2.452395 6.493566 6.939170 8.269772 5.729408 7.886350 8.686935 2.817549 1.410228 2.436977 0.000000 9.112840 7.221008 2.782000 3.711362 4.268295 6.642334 5.299517 7.807121 5.407479 2.847985 7.034406 7.930596 9.082163 6.773082 8.428849 9.365054 2.457614 2.456346 1.417473 1.411071 0.000000 10.283306 8.755848 1.401120 1.254911 4.909957 7.316516 6.203159 8.628793 6.685282 3.794941 7.352819 9.049165 9.749917 8.115207 8.643826 9.764550 2.482023 4.314296 1.489365 3.820891 2.544191 0.000000 6.065604 5.664367 6.197354 4.888213 1.021568 2.566420 2.060007 3.970100 3.308203 2.065561 2.482025 4.826069 4.921227 4.541172 3.828384 4.874400 2.559077 3.337184 3.952166 4.488601 4.748656 4.896053 0.000000 4.590922 2.608673 7.046035 6.724517 2.722030 3.508019 2.166230 3.997402 1.092880 2.808134 4.713513 3.535569 5.412573 2.159942 5.958547 6.255631 4.009473 2.601984 4.805128 3.706338 4.687220 6.163882 3.686546 0.000000 5.844251 6.292356 7.856131 6.419423 2.568088 2.199009 2.810512 3.452843 4.187774 3.787322 1.095853 4.743304 3.910094 5.035820 2.151608 3.425573 4.354327 4.823946 5.690205 6.053721 6.434869 6.555059 1.908684 4.919211 0.000000 2.470724 5.037784 11.958332 10.751514 5.869154 3.442935 4.673404 2.154370 4.927502 7.191429 3.910444 2.657561 1.095053 4.193805 3.441055 2.190658 8.269969 7.673635 9.589094 9.076547 9.957283 10.723219 5.950562 5.996682 5.004482 0.000000 6.151772 7.563410 10.215507 8.595918 4.919360 3.451485 4.722800 3.920237 5.940190 6.222420 2.172326 5.418148 3.430986 6.311119 1.095071 2.179894 6.779553 7.190986 8.123057 8.466621 8.893619 8.887968 4.297989 6.877782 2.460770 4.354507 0.000000 8.078301 7.067489 4.024909 2.528508 2.670008 4.874215 3.982801 6.213191 4.789984 2.195105 4.821828 6.835997 7.235214 6.185190 6.085656 7.188529 1.096727 3.453942 2.162706 3.913881 3.438559 2.646203 2.390103 4.631892 4.079719 8.232968 6.376437 0.000000 4.904055 7.114016 12.073774 10.565884 6.204860 3.952058 5.442517 3.447590 6.253319 7.609794 3.443277 4.679985 2.178146 6.030070 2.180986 1.094560 8.437828 8.374528 9.818998 9.761702 10.426924 10.754323 5.886304 7.330718 4.323721 2.536154 2.515132 8.164719 0.000000 6.062363 4.338213 6.116436 6.194805 2.756371 4.229409 2.928444 5.067454 2.681943 2.188621 5.043185 4.961500 6.384924 3.836161 6.366483 6.952162 3.442957 1.093093 3.918321 2.170981 3.440929 5.406615 3.705295 2.219732 4.900216 7.112358 7.102773 4.366895 8.021257 0.000000 8.407316 6.275422 4.843339 5.844473 4.657551 6.605874 5.231180 7.522485 4.939342 3.439268 7.274155 7.350993 8.851036 6.066637 8.641691 9.357786 3.912221 2.165188 3.431860 1.094739 2.174194 4.713064 5.445700 4.132586 6.906083 9.588360 9.262721 5.008602 10.428000 2.484842 0.000000 10.119652 8.102999 2.424223 4.020765 5.360455 7.731483 6.379465 8.882953 6.418968 3.940483 8.114845 8.958037 10.166417 7.747192 9.504175 10.452647 3.443032 3.451847 2.175708 2.188881 1.092585 2.767079 5.817424 5.632406 7.488589 11.031981 9.943417 4.329788 11.512351 4.349526 2.525154 0.000000 12.183983 10.499322 0.994606 2.390020 6.864631 9.279494 8.143490 10.586282 8.542344 5.692809 9.293648 10.961226 11.714047 9.955185 10.562969 11.711323 4.434242 5.997463 3.260886 5.183140 3.773210 1.964204 6.850572 7.923918 8.459514 12.685291 10.748872 4.566658 12.688259 7.072072 5.834382 3.386324 0.000000 0.5702908 0.1294678 0.1100627 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= 232 232 233 233 233 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 9939 LenP2D= 32089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.95D-04 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1008.37113347983 -1008.44486340939 -0.073729929560 -1008.35961382195 0.085249587443 -1007.37940081281 0.980213009141 -1007.37936827702 0.000032535791 -1003.99292976604 3.386438510980 -1006.72022011316 -2.727290347127 -1007.96765369278 -1.247433579611 -1008.55380099697 -0.586147304198 -1008.73485563285 -0.181054635872 -1008.76104438409 -0.026188751246 -1008.77225327554 -0.011208891447 -1008.77344282966 -0.001189554119 -1008.77376908369 -0.000326254036 -1008.77389380520 -0.000124721506 -1008.77389876051 -0.000004955314 -1008.77389916792 -0.000000407405 -1008.77389928436 -0.000000116439 -1008.77389929436 -0.000000010004 -1008.77389929876 -0.000000004398 -1008.77389929924 -0.000000000483 -1008.77389929929 -0.000000000051 -1008.77389929930 -0.000000000004 -1008.77389930 23 1.005134274626e+03 -5.535866092010e+03 1.931219760580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. 1.31297635e+00 -2.14124890e+00 1.01529207e+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 33 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.057584986 0.033194018 -0.051864957 -0.011926587 0.088504318 0.021699390 0.022532864 0.018295959 0.010064925 -0.014136231 -0.054520853 -0.044270926 0.002291278 0.007822258 0.001456300 0.011242241 0.009787835 0.002075242 0.002214472 -0.029010705 -0.001140747 -0.002023354 0.006714337 -0.004577392 0.003725179 0.025980314 -0.001689903 -0.012622762 -0.011825656 -0.003908923 0.007107353 -0.006118864 0.001501899 0.054865049 -0.030457230 0.050739253 -0.010053448 0.001826868 -0.004244559 0.004663334 -0.083460948 -0.022075095 0.002944083 -0.011437322 0.003949005 -0.011917413 -0.003953541 -0.001564828 -0.004253854 -0.002691713 -0.000381781 -0.008910943 0.002720831 0.003741274 0.006041829 -0.007611190 -0.007714748 0.003714178 0.008080390 0.006243382 0.010649252 0.008280322 0.004899411 0.005691942 0.037317156 0.031468268 -0.001638140 0.000668451 -0.000506661 0.002970728 -0.000691068 0.002099314 0.002925869 -0.001262935 0.002030320 0.000540954 0.001484143 -0.000247575 0.000004457 -0.002649163 0.000923609 -0.000046046 -0.001103628 -0.001257058 -0.002446288 -0.001862992 0.000442412 -0.000085358 -0.000999601 0.000647784 -0.000041653 0.001150262 0.001605261 -0.000487342 -0.001026297 -0.000820083 -0.005950659 -0.001143757 0.000678190 0.088504318 0.020469813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.79791847214 -1008.79797292974 -0.000054457604 -1008.79797212757 0.000000802167 -1008.79797196344 0.000000164130 -1008.79807373593 -0.000101772486 -1008.79807727641 -0.000003540486 -1008.79807243032 0.000004846095 -1008.79807945464 -0.000007024318 -1008.79808003080 -0.000000576159 -1008.79808005779 -0.000000026992 -1008.79808005809 -0.000000000301 -1008.79808005816 -0.000000000069 -1008.79808005821 -0.000000000047 -1008.79808006 13 1.004029228095e+03 -5.495172797996e+03 1.911459365927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826273 -18.781187 -18.771899 -18.750109 -14.073389 -10.054896 -9.999391 -9.997289 -9.988124 -9.984599 -9.962338 -9.953211 -9.946729 -9.945339 -9.944214 -9.941864 -9.940997 -9.938462 -9.938095 -9.935694 -9.935650 -9.918102 -1.031882 -0.968790 -0.951075 -0.933948 -0.916482 -0.823579 -0.807946 -0.761140 -0.729104 -0.721956 -0.704645 -0.697907 -0.644997 -0.630424 -0.599304 -0.586696 -0.582364 -0.562577 -0.543468 -0.523665 -0.507474 -0.480640 -0.471863 -0.466839 -0.447821 -0.438808 -0.431454 -0.425764 -0.420419 -0.416303 -0.414327 -0.410490 -0.402868 -0.394652 -0.378595 -0.369676 -0.362591 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1.828387 1.934663 1.882556 2.091940 1.748123 2.401479 1.706560 2.348422 2.022188 2.370171 2.267273 2.929777 2.577345 2.131351 2.131500 2.101095 1.901007 2.238852 2.128683 2.529949 2.555590 3.139490 2.813287 2.556041 2.518700 2.178204 2.151078 2.498732 2.421209 2.773022 2.629097 2.536429 2.432676 2.450721 2.170890 2.554828 2.565242 2.577806 2.873446 2.659086 2.594748 2.587929 2.223886 2.699580 2.713777 2.789281 2.824237 2.821271 2.886275 2.797763 2.925581 2.859780 2.900204 2.855727 2.868741 2.967952 2.798767 2.897494 2.838751 2.777473 2.900559 2.932050 2.629052 2.907036 2.954156 2.883040 2.692675 2.753649 2.752177 2.778317 2.837794 3.177676 2.925578 3.812869 4.833838 5.152676 5.185139 5.192163 57.414179 57.413072 57.410131 57.407033 57.406394 57.406707 57.403667 57.403151 57.409329 57.395108 57.391658 57.398217 57.399461 57.400129 57.389595 57.382462 57.380330 80.070091 105.853650 105.841414 105.843617 105.842064 1.004029228095D+03 PT4736.500S 2018-03-14T11:20:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.108062 -0.136028 -0.443658 -0.222446 -0.528963 0.206800 0.400651 0.229853 -0.505859 0.489915 -0.380571 -0.145916 -0.378344 0.009958 -0.243107 -0.226395 -0.581351 -0.392378 0.282595 -0.201099 -0.344738 0.116174 0.315432 0.295541 0.234604 0.281887 0.240872 0.281499 0.245504 0.291587 0.243305 0.284778 0.387958 0.00000 -10.05490 -9.99939 -9.99729 -9.98812 -9.98460 -9.96234 -9.95321 -9.94673 -9.94534 -9.94421 -9.94186 -9.94100 -9.93846 -9.93809 -9.93569 -9.93565 -9.91810 -1.03188 -0.96879 -0.95107 -0.93395 -0.91648 -0.82358 -0.80795 -0.76114 -0.72910 -0.72196 -0.70464 -0.69791 -0.64500 -0.63042 -0.59930 -0.58670 -0.58236 -0.56258 -0.54347 -0.52366 -0.50747 -0.48064 -0.47186 -0.46684 -0.44782 -0.43881 -0.43145 -0.42576 -0.42042 -0.41630 -0.41433 -0.41049 -0.40287 -0.39465 -0.37860 -0.36968 -0.36259 -0.36175 -0.35566 -0.35220 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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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S 1.13258 0.85908 0.98349 0.86419 1.11169 1.31338 0.92538 0.24373 0.37611 0.33003 1.13258 0.85909 0.98180 0.86756 1.35162 1.04967 0.94617 0.43518 0.21585 0.34392 1.13236 0.85938 0.95283 0.89213 0.99139 1.21872 1.23664 0.21875 0.45425 0.47806 1.13254 0.85915 0.97582 0.86021 1.30273 1.03712 1.03309 0.46215 0.27057 0.31646 1.15907 0.83116 0.81454 0.77187 0.96393 1.00211 1.16260 0.12162 0.22543 0.46180 1.17434 0.81375 0.74974 0.51008 0.90765 0.91600 0.78247 -0.19455 -0.13489 0.20140 1.17442 0.81389 0.76686 0.33778 0.83533 0.94648 0.77534 -0.12045 -0.13259 0.19736 1.17434 0.81376 0.75129 0.49279 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7.8614 -122.4457 -135.2146 -128.1682 32.5553 1.3833 3.0358 6.1638 -6.6051 0.4413 32.5553 1.3833 3.0358 191.6957 -87.3228 -9.5935 25.6273 -98.0012 5.4470 1.2290 22.9554 23.3087 -7.6365 -8035.4047 -2213.9852 -408.3413 444.1023 -191.2600 400.1302 -75.4316 -16.9167 -81.2260 -2072.7590 -1693.1618 -422.5859 -14.3157 21.7194 25.3042 0 -1008.7980801 9.058E-9 9.932E-5 4.5826368,-4.9107302,0.3280933,24.2041026,1.0284238,2.2570396 C01 [X(C17H11N1O4)] 1.6453422 -2.4980088 0.7867326 @ -0.000015466 0.000021992 -0.000072055 0.000037553 -0.000168961 -0.000119890 0.000037232 0.000087367 -0.000155070 0.000051399 0.000066002 -0.000240749 0.000192967 0.000124640 -0.000039149 0.000006085 -0.000000648 -0.000014189 -0.000070659 -0.000048211 0.000063839 -0.000045466 -0.000031505 -0.000011375 -0.000013179 0.000044204 -0.000183708 -0.000157464 -0.000071043 0.000046381 -0.000043529 -0.000016821 0.000002727 0.000098297 -0.000098389 0.000039050 0.000022214 0.000066696 -0.000030244 -0.000053426 0.000201663 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AuxInfo=1/0/N:15,16,20,21,18,11,13,17,9,19,10,6,8,7,14,12,22,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,22.1/rA:33O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s7;s5;s6;s1s8;s8;s2s9s12;s11;s13s15;s10;s10;s17;s18;s19s20;s3s4s19;s5;s9;s11;s13;s15;s17;s16;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000272566 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:15,16,20,21,18,11,13,17,9,19,10,6,8,7,14,12,22,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,22.1/rA:33O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s7;s5;s6;s1s8;s8;s2s9s12;s11;s13s15;s10;s10;s17;s18;s19s20;s3s4s19;s5;s9;s11;s13;s15;s17;s16;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31012.inp" -scrdir="/scratch/" chk=000272566-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 000272566 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000592 0.000102 0.029013 0.009239 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.012121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.8861197584 242 572 242 76 76 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 33 33 33 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 0 282.1861999999998 AuxInfo=1/0/N:15,16,20,21,18,11,13,17,9,19,10,6,8,7,14,12,22,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,22.1/rA:33O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s7;s5;s6;s1s8;s8;s2s9s12;s11;s13s15;s10;s10;s17;s18;s19s20;s3s4s19;s5;s9;s11;s13;s15;s17;s16;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829191 0.000000 11.370850 9.625198 0.000000 10.538120 9.261116 2.322528 0.000000 5.594655 4.838595 6.107736 5.139376 0.000000 3.703582 4.232513 8.549503 7.401703 2.450336 0.000000 4.201441 3.663161 7.355309 6.459622 1.396224 1.491015 0.000000 2.415214 3.764900 9.834925 8.738847 3.755782 1.429498 2.519706 0.000000 3.718884 2.392744 7.694110 7.108706 2.446779 2.507686 1.389502 2.906581 0.000000 6.634482 5.326246 4.860015 4.296640 1.422309 3.819312 2.546939 5.047383 3.065909 0.000000 4.859446 5.651497 8.649235 7.265805 2.871305 1.420177 2.552742 2.445721 3.810531 4.246836 0.000000 1.261608 2.445182 10.152702 9.303801 4.333270 2.554545 2.939926 1.499573 2.564584 5.390700 3.835389 0.000000 2.839893 4.941045 11.004774 9.750326 4.916089 2.467401 3.822622 1.415276 4.321842 6.277586 2.816010 2.502519 0.000000 2.446691 1.272986 9.104650 8.521075 3.791908 2.959560 2.503658 2.602870 1.453122 4.517422 4.378607 1.546995 3.894452 0.000000 5.079072 6.489375 9.961735 8.458619 4.281502 2.465408 3.845271 2.825266 4.972826 5.656167 1.412037 4.323410 2.435933 5.246175 0.000000 4.248292 6.197907 11.069833 9.633202 5.135911 2.857513 4.348039 2.455272 5.184950 6.541185 2.450915 3.808859 1.408873 5.057729 1.413733 0.000000 7.862144 6.566176 3.697608 2.881347 2.431122 4.856824 3.730712 6.161342 4.335661 1.415796 5.022067 6.614235 7.307810 5.780804 6.379461 7.409318 0.000000 6.771932 5.059338 5.052550 5.122120 2.497685 4.517110 3.144509 5.550863 3.157036 1.422872 5.158679 5.602368 6.859630 4.495142 6.547614 7.295585 2.448805 0.000000 9.012023 7.413038 2.404484 2.443087 3.734893 6.184822 4.964539 7.455392 5.354004 2.455545 6.389247 7.782461 8.648412 6.788703 7.750544 8.785810 1.414320 2.825885 0.000000 8.075056 6.114431 4.192842 4.878565 3.772347 5.917626 4.535327 6.955537 4.448341 2.452394 6.493566 6.939170 8.269771 5.729407 7.886350 8.686934 2.817548 1.410227 2.436977 0.000000 9.112840 7.221008 2.782000 3.711362 4.268295 6.642334 5.299517 7.807122 5.407479 2.847984 7.034406 7.930596 9.082163 6.773081 8.428850 9.365054 2.457614 2.456347 1.417473 1.411071 0.000000 10.283306 8.755847 1.401120 1.254911 4.909957 7.316516 6.203158 8.628793 6.685282 3.794941 7.352819 9.049164 9.749917 8.115207 8.643826 9.764550 2.482023 4.314296 1.489365 3.820891 2.544191 0.000000 6.065604 5.664366 6.197355 4.888213 1.021568 2.566420 2.060007 3.970100 3.308202 2.065562 2.482024 4.826068 4.921227 4.541171 3.828384 4.874399 2.559077 3.337185 3.952166 4.488601 4.748657 4.896053 0.000000 4.590922 2.608673 7.046036 6.724518 2.722030 3.508019 2.166230 3.997402 1.092880 2.808134 4.713513 3.535568 5.412573 2.159941 5.958547 6.255631 4.009472 2.601985 4.805128 3.706338 4.687220 6.163882 3.686545 0.000000 5.844251 6.292355 7.856131 6.419423 2.568088 2.199008 2.810512 3.452843 4.187774 3.787322 1.095853 4.743303 3.910093 5.035820 2.151608 3.425572 4.354327 4.823946 5.690205 6.053721 6.434869 6.555060 1.908685 4.919211 0.000000 2.470724 5.037783 11.958332 10.751514 5.869154 3.442935 4.673405 2.154369 4.927503 7.191430 3.910444 2.657561 1.095053 4.193805 3.441055 2.190659 8.269969 7.673634 9.589094 9.076546 9.957283 10.723219 5.950562 5.996682 5.004482 0.000000 6.151773 7.563410 10.215507 8.595918 4.919360 3.451485 4.722800 3.920237 5.940190 6.222421 2.172326 5.418148 3.430986 6.311120 1.095072 2.179894 6.779553 7.190986 8.123056 8.466620 8.893620 8.887967 4.297989 6.877782 2.460770 4.354508 0.000000 8.078301 7.067489 4.024909 2.528509 2.670008 4.874214 3.982800 6.213190 4.789983 2.195105 4.821828 6.835996 7.235214 6.185190 6.085656 7.188529 1.096727 3.453942 2.162706 3.913880 3.438559 2.646203 2.390103 4.631892 4.079719 8.232968 6.376436 0.000000 4.904055 7.114016 12.073773 10.565884 6.204860 3.952057 5.442517 3.447590 6.253319 7.609794 3.443277 4.679985 2.178145 6.030070 2.180985 1.094559 8.437827 8.374528 9.818998 9.761701 10.426924 10.754323 5.886304 7.330717 4.323720 2.536154 2.515132 8.164719 0.000000 6.062363 4.338212 6.116437 6.194806 2.756370 4.229409 2.928443 5.067454 2.681942 2.188621 5.043185 4.961500 6.384924 3.836160 6.366483 6.952162 3.442957 1.093093 3.918321 2.170981 3.440930 5.406615 3.705295 2.219731 4.900217 7.112358 7.102773 4.366895 8.021256 0.000000 8.407316 6.275423 4.843339 5.844473 4.657550 6.605874 5.231180 7.522486 4.939341 3.439267 7.274155 7.350993 8.851036 6.066636 8.641692 9.357786 3.912221 2.165188 3.431859 1.094739 2.174193 4.713063 5.445700 4.132587 6.906082 9.588360 9.262721 5.008601 10.427999 2.484842 0.000000 10.119652 8.102999 2.424223 4.020765 5.360455 7.731483 6.379464 8.882953 6.418968 3.940482 8.114844 8.958037 10.166417 7.747191 9.504175 10.452647 3.443032 3.451847 2.175708 2.188882 1.092585 2.767079 5.817424 5.632407 7.488589 11.031981 9.943417 4.329788 11.512350 4.349526 2.525153 0.000000 12.183984 10.499322 0.994605 2.390020 6.864632 9.279494 8.143490 10.586282 8.542343 5.692809 9.293648 10.961226 11.714047 9.955185 10.562969 11.711323 4.434243 5.997463 3.260886 5.183141 3.773210 1.964205 6.850572 7.923918 8.459514 12.685291 10.748872 4.566658 12.688258 7.072073 5.834381 3.386324 0.000000 C17H11NO4 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 0 282.1861999999998 AuxInfo=1/0/N:15,16,20,21,18,11,13,17,9,19,10,6,8,7,14,12,22,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,22.1/rA:33O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s7;s5;s6;s1s8;s8;s2s9s12;s11;s13s15;s10;s10;s17;s18;s19s20;s3s4s19;s5;s9;s11;s13;s15;s17;s16;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5702907 0.1294678 0.1100627 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= 11935 NPrTT= 62623 LenC2= 9939 LenP2D= 32089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.95D-04 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1008.38050521039 -1008.39257171577 -0.012066505381 -1008.19375601531 0.198815700458 -1006.30765654237 1.886099472944 -1006.30772440364 -0.000067861272 -1003.50424689285 2.803477510789 -1003.98839944837 -0.484152555518 -985.129092436882 18.859307011488 -1007.33629196920 -22.207199532319 -1007.25885717564 0.077434793557 -1008.58258261089 -1.323725435245 -1007.04218104487 1.540401566022 -1008.56000471765 -1.517823672780 -1008.77403954164 -0.214034823988 -1008.79048444588 -0.016444904244 -1008.79734817761 -0.006863731733 -1008.79795109865 -0.000602921034 -1008.79804465139 -0.000093552747 -1008.79806604389 -0.000021392495 -1008.79806823705 -0.000002193161 -1008.79806935410 -0.000001117053 -1008.79806949493 -0.000000140825 -1008.79806953333 -0.000000038402 -1008.79806953482 -0.000000001486 -1008.79806953563 -0.000000000818 -1008.79806953581 -0.000000000178 -1008.79806953584 -0.000000000031 -1008.79806953589 -0.000000000048 -1008.79806954 28 1.004029363305e+03 -5.495173223389e+03 1.911459670790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652608 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= 730000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.22D+03 2.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.46D+02 3.07D+00. 99 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.28D+00 1.00D-01. 99 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D-03 3.47D-03. 93 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.84D-07 4.08D-05. 22 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.68D-11 3.12D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.20D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 514 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.058 -6.947 240.054 -8.036 -3.495 100.707 676.979 -105.114 645.674 -39.944 3.831 185.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3934.600S 2018-03-14T11:37:25.000+01:00 -18.82627 -18.78119 -18.77190 -18.75011 -14.07339 -10.05490 -9.99939 -9.99729 -9.98812 -9.98460 -9.96233 -9.95321 -9.94672 -9.94534 -9.94421 -9.94186 -9.94099 -9.93846 -9.93809 -9.93569 -9.93564 -9.91810 -1.03188 -0.96879 -0.95107 -0.93395 -0.91648 -0.82358 -0.80794 -0.76114 -0.72910 -0.72195 -0.70464 -0.69790 -0.64499 -0.63042 -0.59930 -0.58669 -0.58236 -0.56257 -0.54347 -0.52366 -0.50747 -0.48064 -0.47186 -0.46684 -0.44782 -0.43881 -0.43145 -0.42576 -0.42042 -0.41630 -0.41433 -0.41049 -0.40287 -0.39465 -0.37859 -0.36967 -0.36259 -0.36175 -0.35565 -0.35219 -0.34273 -0.33809 -0.33662 -0.33227 -0.31538 -0.29207 -0.28305 -0.26093 -0.25947 -0.25082 -0.24554 -0.22948 -0.20794 -0.19373 -0.14620 -0.10961 -0.09160 -0.06456 -0.05558 -0.02578 -0.00675 0.02053 0.02516 0.03423 0.07146 0.08027 0.08442 0.10409 0.10576 0.11243 0.11690 0.12503 0.13073 0.13836 0.13944 0.14209 0.15240 0.15396 0.17016 0.17901 0.18357 0.18677 0.19286 0.19742 0.21495 0.22177 0.23161 0.23676 0.23702 0.24075 0.24718 0.25735 0.26470 0.27120 0.27837 0.28210 0.28940 0.29191 0.30043 0.30605 0.31328 0.31459 0.31941 0.32228 0.32839 0.33795 0.34448 0.34648 0.35178 0.35441 0.35995 0.36464 0.36877 0.36944 0.37816 0.38454 0.39127 0.39873 0.39930 0.40337 0.41027 0.41873 0.42478 0.42917 0.43876 0.44798 0.45664 0.46209 0.46842 0.48730 0.49176 0.50625 0.51911 0.52249 0.53292 0.54807 0.55853 0.55943 0.57356 0.58728 0.59194 0.60006 0.60275 0.60412 0.62030 0.63700 0.64118 0.64475 0.66450 0.68010 0.68049 0.69542 0.72155 0.73024 0.75168 0.77009 0.77754 0.80550 0.81457 0.82071 0.83293 0.84241 0.85259 0.85828 0.87707 0.89912 0.90586 0.91594 0.94112 0.94890 0.95212 0.96293 0.97858 0.99815 1.01557 1.02234 1.03723 1.05015 1.06575 1.08878 1.10251 1.11742 1.13690 1.15304 1.18182 1.20646 1.23198 1.27868 1.29216 1.30050 1.37231 1.44407 1.45620 1.48260 1.56675 1.67204 1.70404 1.71549 22.22284 22.27149 22.44806 22.45706 22.52458 22.53936 22.54878 22.56156 22.57549 22.60267 22.62623 22.65915 22.66874 22.68229 22.72193 22.74892 22.76054 31.50418 41.44501 41.52650 41.53263 41.56053 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.139656 -0.183443 -0.434526 -0.249846 -0.514100 0.274091 0.405413 0.279520 -0.550089 0.496888 -0.358109 -0.186455 -0.371004 0.038070 -0.248282 -0.232127 -0.572845 -0.375815 0.288297 -0.199298 -0.345095 0.115085 0.314984 0.285531 0.212485 0.293694 0.239534 0.275251 0.245939 0.285020 0.240822 0.281016 0.389046 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 O O O O N C C C C C C C C C C C C C C C C C -0.139656 -0.183443 -0.045480 -0.249846 -0.199116 0.274091 0.405413 0.279520 -0.264558 0.496888 -0.145624 -0.186455 -0.077309 0.038070 -0.008748 0.013812 -0.297593 -0.090795 0.288297 0.041525 -0.064079 0.115085 0.00000 -1.69973543e+00 2.36991644e+00 1.02995896e+00 3.62057760e+02 -6.94699592e+00 2.40054185e+02 -8.03628930e+00 -3.49511189e+00 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