Gaussian 09 GINC-KIMIK2103 CBGUSER 000151570 EM64L-G09RevD.01 2-Sep-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 286.17819999999983 0 1 AuxInfo=1/0/N:12,13,14,21,10,20,11,17,19,22,8,16,9,18,15,6,5,7,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:35OO1O1O1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s8;s10;s11s13;s2s5s9;s1;s16;s1s7;s17s18;s16;s20;s6s21;s10;s11;s12;s12;s12;s13;s14;s17;s19;s20;s5;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26110.inp" -scrdir="/scratch/" chk=000151570.chk nprocshared=8 mem=21GB #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 000151570 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 16 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 16 16 17 17 18 19 20 20 21 21 22 16 18 15 7 7 6 15 33 22 18 9 10 12 11 15 13 23 14 24 25 26 27 14 28 29 17 20 19 30 19 31 21 32 22 34 35 1.3487 1.3588 1.2285 1.2665 1.2665 1.3543 1.3823 1.0155 1.2929 1.3961 1.3799 1.3948 1.4939 1.3809 1.486 1.3947 1.0868 1.3949 1.0861 1.0955 1.0948 1.0949 1.3948 1.0861 1.0861 1.3636 1.4336 1.4153 1.0811 1.3756 1.0809 1.3399 1.0878 1.4794 1.0839 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 6 6 15 5 3 3 4 9 9 10 8 8 11 8 8 13 9 9 14 8 8 8 25 25 26 10 10 14 11 11 13 2 2 5 1 1 17 16 16 19 1 1 7 17 17 18 16 16 21 20 20 22 6 6 21 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 18 15 33 33 22 4 18 18 10 12 12 11 15 15 13 23 23 14 24 24 25 26 27 26 27 27 14 28 28 13 29 29 5 9 9 17 20 20 19 30 30 7 19 19 18 31 31 21 32 32 22 34 34 21 35 35 105.9101 118.5067 118.6307 122.8576 113.8634 120.1435 119.9289 119.9276 118.9496 122.1556 118.8948 122.1121 120.0979 117.79 120.0071 120.9754 119.0175 118.9338 121.4456 119.6206 111.8283 110.4983 110.5877 107.327 107.1367 109.337 120.0048 120.0145 119.9807 119.9926 120.0024 120.005 124.8164 119.3806 115.7966 111.934 121.4035 126.6625 105.463 127.3837 127.1533 115.5143 110.5644 133.9213 106.1285 127.2514 126.6201 123.6886 116.6009 119.7078 118.4869 123.4092 118.1031 121.634 122.1788 116.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 15 33 6 6 33 33 5 5 3 3 4 4 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 15 15 8 8 11 11 8 8 23 23 9 9 24 24 10 10 28 28 1 1 20 20 1 1 17 17 16 16 30 30 1 1 7 7 16 16 32 32 20 20 34 34 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 16 16 18 18 6 6 15 15 15 15 22 22 18 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 17 20 7 19 22 22 2 9 2 9 21 35 1 19 1 19 11 15 11 15 13 23 13 23 25 26 27 25 26 27 14 24 14 24 2 5 2 5 14 28 14 28 13 29 13 29 11 29 11 29 19 30 19 30 21 32 21 32 18 31 18 31 17 31 17 31 22 34 22 34 6 35 6 35 0.0066 179.9788 179.9866 -0.0019 178.4107 -0.7967 0.0069 -179.07 179.1788 0.1019 179.9813 0.0228 -179.9751 0.0101 -0.0094 179.9757 0.0177 179.9786 -179.998 -0.0371 -0.0211 179.9636 179.9941 -0.0212 177.6534 -62.8575 58.3443 -2.3623 117.1268 -121.6714 -0.0056 179.9691 -179.9674 0.0073 -89.0883 90.042 90.8742 -89.9955 0.0128 179.9976 -179.9722 0.0127 -0.0031 -179.9966 -179.9783 0.0282 -0.0005 179.9929 -179.9854 0.0081 -0.0085 179.9922 -179.9789 0.0218 -1.8423 178.7504 178.1256 -1.2818 0.0068 -179.9983 -179.9938 0.001 -0.0031 -179.998 -179.9888 0.0163 -179.2688 0.3939 0.1211 179.7838 -179.9333 0.0276 0.3859 -179.6532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 65481 LenC2= 9204 LenP2D= 29241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.98D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00452 0.01041 0.01541 0.01694 0.01740 0.01755 0.01906 0.01940 0.01986 0.02002 0.02030 0.02106 0.02128 0.02151 0.02158 0.02160 0.02166 0.02203 0.02232 0.02272 0.02284 0.02297 0.02372 0.02426 0.02719 0.02910 0.03523 0.04170 0.07068 0.07284 0.09826 0.13409 0.15398 0.15957 0.15992 0.15998 0.15999 0.16000 0.16000 0.16001 0.16026 0.16040 0.16063 0.16390 0.18827 0.20681 0.22005 0.22008 0.22072 0.22458 0.22539 0.23508 0.24540 0.24750 0.24862 0.24950 0.25054 0.25318 0.26585 0.26783 0.31289 0.31894 0.32813 0.33210 0.34095 0.34180 0.34275 0.34662 0.35031 0.35134 0.35225 0.35270 0.35311 0.35370 0.35512 0.35860 0.35905 0.36132 0.40126 0.40719 0.42653 0.44153 0.45091 0.45947 0.46447 0.46702 0.47910 0.48456 0.49205 0.49768 0.50968 0.51609 0.56980 0.59295 0.68820 0.77050 0.77683 0.91466 RFO step: Lambda=-1.88020913D-07. 1 2 0.00111741 0.00000076 0.00000068 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.67499 2.64497 2.37356 2.46107 2.44428 2.58996 2.69456 1.95185 2.51077 2.70477 2.70491 2.67928 2.86708 2.68796 2.84387 2.66956 2.07125 2.66420 2.07295 2.08488 2.08754 2.08575 2.66944 2.07029 2.06926 2.66172 2.71145 2.69882 2.05630 2.63331 2.05333 2.61027 2.07382 2.72313 2.07175 2.09713 1.84808 2.10736 2.11546 2.05826 2.04660 2.18499 2.02205 2.07615 2.05542 2.13875 2.08901 2.09601 2.09981 2.08645 2.12843 2.06993 2.08482 2.11264 2.08975 2.07943 1.93080 1.95569 1.93394 1.89396 1.90056 1.84614 2.09279 2.09261 2.09775 2.08085 2.09838 2.10389 2.13411 2.17920 1.96981 1.90165 2.07212 2.30941 1.88111 2.18883 2.21325 2.06298 1.94066 2.27955 1.85327 2.24159 2.18832 2.17741 2.00775 2.09802 2.14521 2.10063 2.03734 2.07713 2.14027 2.06579 -0.00051 3.13989 -3.14151 0.00033 3.08254 0.01197 -0.09087 3.06220 2.98197 -0.14814 3.13808 -0.00445 3.13903 -0.00287 -0.00259 3.13869 0.02278 3.11825 -3.12244 -0.02698 -0.01669 3.12844 3.12843 -0.00962 -2.97746 -0.86147 1.19606 0.16043 2.27642 -1.94924 -0.01242 3.07245 -3.10824 -0.02337 -0.65038 2.47938 2.44533 -0.70809 -0.00030 -3.13372 3.13772 0.00430 -0.00497 3.12385 -3.09017 0.03865 0.01133 -3.11745 -3.13847 0.01594 0.00050 -3.14154 -3.13968 0.00146 0.00050 -3.13950 3.14057 0.00057 -0.00029 3.14107 -3.14142 -0.00007 -0.00003 -3.14140 -3.14133 0.00048 -3.13838 0.00170 0.00155 -3.14156 -3.14046 0.00203 0.00260 -3.13809 0.00010 -0.00011 0.00009 -0.00002 0.00005 0.00005 -0.00004 0.00001 -0.00015 0.00013 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00002 0.00007 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00032 0.00000 -0.00001 0.00000 -0.00008 0.00006 0.00000 -0.00023 0.00009 -0.00014 0.00005 0.00006 0.00003 -0.00002 0.00005 0.00000 0.00005 0.00001 0.00003 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00012 0.00003 0.00013 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00011 -0.00001 0.00009 -0.00004 -0.00014 -0.00005 0.00019 0.00019 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00006 0.00001 -0.00002 0.00010 -0.00009 -0.00001 0.00013 -0.00012 -0.00005 0.00005 0.00005 -0.00002 -0.00010 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00014 0.00014 -0.00005 -0.00016 0.00021 0.00004 0.00011 -0.00015 -0.00001 0.00016 -0.00015 -0.00012 -0.00008 0.00019 0.00004 -0.00001 -0.00003 -0.00017 0.00025 -0.00007 0.00010 0.00012 -0.00022 -0.00002 0.00003 0.00007 -0.00001 0.00019 0.00020 0.00086 0.00070 0.00085 0.00068 0.00009 0.00021 0.00010 0.00020 -0.00012 -0.00002 -0.00011 -0.00047 -0.00003 -0.00039 0.00011 0.00010 0.00004 0.00002 0.00082 0.00079 0.00095 0.00090 0.00087 0.00103 -0.00001 -0.00007 0.00035 0.00030 -0.00022 -0.00005 -0.00059 -0.00042 0.00000 0.00003 0.00001 0.00004 0.00013 -0.00001 0.00017 0.00004 -0.00012 0.00001 -0.00015 -0.00002 0.00005 0.00002 -0.00001 -0.00004 0.00016 0.00017 0.00022 0.00023 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00006 -0.00009 0.00010 0.00007 0.00009 0.00006 0.00002 -0.00009 0.00005 -0.00007 0.00010 -0.00011 0.00007 -0.00004 0.00004 0.00007 -0.00011 0.00002 -0.00011 0.00021 0.00006 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00007 -0.00002 -0.00006 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00011 0.00009 0.00002 -0.00010 -0.00002 0.00011 0.00001 -0.00012 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00004 0.00001 -0.00008 0.00007 0.00002 -0.00005 0.00004 0.00001 -0.00003 -0.00006 0.00010 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00009 -0.00009 -0.00016 -0.00003 0.00019 0.00007 0.00003 -0.00011 0.00015 0.00001 -0.00016 -0.00003 -0.00006 0.00009 0.00007 -0.00003 -0.00003 -0.00001 -0.00005 0.00006 0.00004 0.00013 -0.00016 0.00010 0.00002 0.00003 -0.00001 0.00018 0.00004 -0.00026 0.00006 -0.00012 0.00021 -0.00018 -0.00001 -0.00003 0.00001 0.00007 0.00012 -0.00019 0.00009 -0.00032 -0.00003 0.00003 0.00000 0.00016 0.00013 0.00145 0.00157 0.00146 0.00132 0.00144 0.00133 0.00029 0.00034 0.00001 0.00006 0.00038 0.00005 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-0.00015 -0.00014 0.00029 0.00011 -0.00004 -0.00007 -0.00018 0.00020 -0.00002 0.00013 0.00025 -0.00038 0.00008 0.00004 0.00010 -0.00002 0.00037 0.00024 0.00060 0.00076 0.00073 0.00089 -0.00008 0.00020 0.00007 0.00022 -0.00005 0.00010 -0.00030 -0.00038 -0.00035 -0.00043 0.00014 0.00010 0.00019 0.00015 0.00228 0.00236 0.00240 0.00222 0.00231 0.00235 0.00028 0.00028 0.00036 0.00036 0.00016 0.00000 0.00008 -0.00008 0.00003 -0.00003 0.00008 0.00002 -0.00010 0.00011 -0.00010 0.00010 -0.00006 -0.00026 0.00000 -0.00020 -0.00010 -0.00005 -0.00006 -0.00001 0.00023 0.00025 0.00019 0.00021 0.00008 0.00006 0.00003 0.00001 -0.00004 -0.00001 -0.00018 -0.00015 0.00008 0.00009 0.00006 0.00007 0.00016 -0.00012 0.00015 -0.00012 2.67539 2.64454 2.37364 2.46102 2.44433 2.58995 2.69451 1.95186 2.51043 2.70508 2.70482 2.67933 2.86714 2.68803 2.84385 2.66956 2.07126 2.66421 2.07296 2.08491 2.08752 2.08578 2.66950 2.07031 2.06927 2.66163 2.71149 2.69902 2.05631 2.63327 2.05332 2.61021 2.07385 2.72327 2.07175 2.09722 1.84815 2.10731 2.11544 2.05835 2.04677 2.18508 2.02206 2.07604 2.05546 2.13876 2.08895 2.09599 2.09977 2.08650 2.12842 2.06995 2.08480 2.11264 2.08984 2.07934 1.93076 1.95570 1.93392 1.89404 1.90049 1.84618 2.09277 2.09260 2.09779 2.08086 2.09836 2.10390 2.13411 2.17916 1.96986 1.90144 2.07194 2.30981 1.88123 2.18897 2.21299 2.06311 1.94083 2.27924 1.85313 2.24145 2.18860 2.17752 2.00771 2.09796 2.14503 2.10083 2.03732 2.07726 2.14051 2.06541 -0.00044 3.13994 -3.14141 0.00031 3.08291 0.01220 -0.09027 3.06296 2.98270 -0.14725 3.13799 -0.00425 3.13910 -0.00265 -0.00264 3.13879 0.02249 3.11787 -3.12279 -0.02741 -0.01655 3.12854 3.12862 -0.00947 -2.97518 -0.85911 1.19846 0.16266 2.27873 -1.94689 -0.01214 3.07273 -3.10788 -0.02301 -0.65022 2.47938 2.44541 -0.70817 -0.00027 -3.13374 3.13780 0.00432 -0.00506 3.12396 -3.09027 0.03875 0.01127 -3.11772 -3.13847 0.01574 0.00040 -3.14159 -3.13974 0.00145 0.00073 -3.13925 3.14076 0.00078 -0.00020 3.14113 -3.14139 -0.00006 -0.00007 -3.14141 -3.14151 0.00033 -3.13830 0.00179 0.00161 -3.14149 -3.14030 0.00192 0.00275 -3.13822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000026 0.004746 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.189605e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 16 16 17 17 18 19 20 20 21 21 22 16 18 15 7 7 6 15 33 22 18 9 10 12 11 15 13 23 14 24 25 26 27 14 28 29 17 20 19 30 19 31 21 32 22 34 35 1.4155 1.3997 1.256 1.3023 1.2935 1.3705 1.4259 1.0329 1.3286 1.4313 1.4314 1.4178 1.5172 1.4224 1.5049 1.4127 1.0961 1.4098 1.097 1.1033 1.1047 1.1037 1.4126 1.0956 1.095 1.4085 1.4348 1.4282 1.0881 1.3935 1.0866 1.3813 1.0974 1.441 1.0963 1.1098 -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 = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 6 6 15 5 3 3 4 9 9 10 8 8 11 8 8 13 9 9 14 8 8 8 25 25 26 10 10 14 11 11 13 2 2 5 1 1 17 16 16 19 1 1 7 17 17 18 16 16 21 20 20 22 6 6 21 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 18 15 33 33 22 4 18 18 10 12 12 11 15 15 13 23 23 14 24 24 25 26 27 26 27 27 14 28 28 13 29 29 5 9 9 17 20 20 19 30 30 7 19 19 18 31 31 21 32 32 22 34 34 21 35 35 105.8874 120.7428 121.2071 117.9298 117.2615 125.1906 115.8547 118.9548 117.7669 122.5414 119.6914 120.0926 120.3101 119.545 121.9501 118.598 119.4515 121.0451 119.734 119.1424 110.6268 112.0527 110.8064 108.5157 108.8939 105.7761 119.9082 119.8977 120.1924 119.224 120.2281 120.5438 122.2756 124.8591 112.8617 108.9564 118.724 132.3196 107.7796 125.4106 126.8098 118.1998 111.1918 130.6084 106.1848 128.4338 125.3814 124.7565 115.0356 120.2079 122.9117 120.3574 116.7309 119.0109 122.6282 118.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001 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 18 18 16 16 15 33 6 6 33 33 5 5 3 3 4 4 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 15 15 8 8 11 11 8 8 23 23 9 9 24 24 10 10 28 28 1 1 20 20 1 1 17 17 16 16 30 30 1 1 7 7 16 16 32 32 20 20 34 1 1 1 1 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 16 16 18 18 6 6 15 15 15 15 22 22 18 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 17 20 7 19 22 22 2 9 2 9 21 35 1 19 1 19 11 15 11 15 13 23 13 23 25 26 27 25 26 27 14 24 14 24 2 5 2 5 14 28 14 28 13 29 13 29 11 29 11 29 19 30 19 30 21 32 21 32 18 31 18 31 17 31 17 31 22 34 22 34 6 35 6 -0.0293 179.9027 -179.9952 0.0191 176.6164 0.6857 -5.2064 175.4511 170.8545 -8.488 179.7986 -0.2552 179.8533 -0.1642 -0.1486 179.8339 1.3055 178.6625 -178.9029 -1.5458 -0.9564 179.2466 179.2458 -0.5512 -170.5957 -49.3584 68.5292 9.1921 130.4294 -111.6831 -0.7118 176.0383 -178.0891 -1.339 -37.2642 142.0582 140.1073 -40.5703 -0.0172 -179.5487 179.7781 0.2466 -0.2847 178.9834 -177.0538 2.2144 0.649 -178.6168 -179.8209 0.9134 0.0288 -179.9971 -179.8905 0.0837 0.0286 -179.88 179.9416 0.0329 -0.0165 179.9699 -179.9902 -0.0038 -0.0018 -179.9888 -179.9852 0.0278 -179.8157 0.0975 0.0885 -179.9983 -179.9349 0.1165 0.149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:12,13,14,21,10,20,11,17,19,22,8,16,9,18,15,6,5,7,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:35OO1O1O1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s8;s10;s11s13;s2s5s9;s1;s16;s1s7;s17s18;s16;s20;s6s21;s10;s11;s12;s12;s12;s13;s14;s17;s19;s20;s5;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.602704 0.000000 3.497156 10.797828 0.000000 2.616464 8.930751 2.195287 0.000000 6.472262 2.315029 9.916974 8.366046 0.000000 5.200631 2.736124 8.606772 7.015444 1.354264 0.000000 2.330189 9.532001 1.266544 1.266526 8.674467 7.355870 0.000000 9.573608 3.203645 12.977243 11.360010 3.271486 4.491059 11.735190 0.000000 8.874728 2.347118 12.285018 10.629115 2.430434 3.680760 11.031068 1.379924 0.000000 10.871193 4.460689 14.303523 12.722689 4.509419 5.794434 13.066804 1.394803 2.390178 0.000000 9.562719 3.185199 12.971502 11.336085 3.240661 4.464501 11.724188 2.416007 1.380932 2.789600 0.000000 9.188968 3.426453 12.496595 10.897746 3.496448 4.445180 11.276641 1.493883 2.515981 2.488138 3.793279 0.000000 11.460594 4.965458 14.920107 13.341860 5.005156 6.337230 13.679464 2.415903 2.760263 1.394743 2.415895 3.774696 0.000000 10.861810 4.447547 14.298506 12.701499 4.487327 5.774074 13.057113 2.789809 2.390944 2.415898 1.394911 4.283509 1.394829 0.000000 7.534485 1.228537 10.892572 9.180538 1.382329 2.351972 9.631719 2.483781 1.486035 3.757998 2.455361 2.920289 4.246101 3.739436 0.000000 1.348690 7.489469 4.466942 3.944265 5.994425 4.862596 3.459280 9.078756 8.423772 10.305249 9.079434 8.747142 10.867111 10.306076 7.204532 0.000000 2.247717 8.771060 4.303163 4.468742 7.133537 6.092283 3.617551 10.153364 9.545325 11.323795 10.167725 9.814399 11.872079 11.336914 8.403046 1.363582 0.000000 1.358784 8.954715 2.306042 2.306012 7.811962 6.553488 1.396145 10.902925 10.222385 12.192062 10.899832 10.483415 12.786768 12.189505 8.891119 2.161015 2.230915 0.000000 2.247563 9.630275 2.984155 3.640769 8.205517 7.054430 2.550639 11.268788 10.634849 12.492113 11.279439 10.872527 13.065595 12.501950 9.402724 2.211698 1.415329 1.375564 0.000000 2.426749 6.315657 5.828246 4.982188 4.638633 3.607246 4.734737 7.711744 7.058277 8.910369 7.708350 7.455685 9.451601 8.907668 5.904675 1.433602 2.499807 3.534751 3.614513 0.000000 2.880021 5.055819 6.366533 5.070891 3.617666 2.422104 5.156752 6.755793 6.040789 8.025439 6.744150 6.512501 8.585704 8.015858 4.771447 2.445702 3.717950 4.201795 4.632450 1.339891 0.000000 4.356413 4.019227 7.845788 6.499541 2.218629 1.292897 6.634682 5.364493 4.645771 6.594426 5.351907 5.257146 7.125656 6.584421 3.490220 3.779543 4.922528 5.665624 5.991109 2.423797 1.479394 0.000000 11.537459 5.293477 14.945544 13.395869 5.337323 6.576887 13.722133 2.164942 3.384080 1.086805 3.876291 2.702296 2.144067 3.394060 4.645339 10.951600 11.933378 12.838322 13.108253 9.571565 8.729575 7.324491 0.000000 9.239348 3.255750 12.589206 10.948738 3.305507 4.346195 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3.413535 6.841419 6.693468 6.126298 4.937556 4.045595 5.733991 8.524914 7.297405 9.536181 7.281535 8.984335 9.521988 8.465507 6.318233 2.143779 2.847945 4.388771 4.182496 1.097417 2.153525 2.728964 10.491258 6.546835 9.959231 8.343018 9.212206 10.466140 8.700688 2.842208 5.114892 0.000000 6.870916 3.245397 10.441471 8.958237 1.032874 2.100518 9.208545 3.804766 2.544471 4.719027 2.594659 4.618291 4.748942 3.844670 2.116526 6.311224 7.490953 8.240947 8.602949 4.911750 3.969409 2.531889 5.712481 2.259599 5.563866 4.313982 5.016203 5.754321 4.390324 7.669607 9.653048 4.832630 0.000000 2.597744 4.861998 6.020151 4.440449 3.950931 2.584978 4.747132 7.394968 6.291424 8.671103 6.747626 7.481607 9.005194 8.138094 4.902084 2.763183 4.170644 3.990316 4.765690 2.154201 1.096324 2.167874 9.545568 6.194071 8.525883 6.846196 7.382260 10.074577 8.658081 4.905953 5.847862 3.126742 4.520453 0.000000 4.972157 4.752016 8.545679 7.395146 2.570496 2.141696 7.394830 6.066070 4.823984 7.035832 4.810847 6.661951 7.026462 6.014088 3.994036 4.159114 5.231356 6.258922 6.428507 2.724856 2.197132 1.109755 8.006439 4.170822 7.631915 6.134240 6.964597 7.989779 6.350630 5.348575 7.446021 2.507914 2.326805 3.143697 0.000000 0.8835807 0.0680647 0.0642962 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= 229 229 229 229 230 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 65481 LenC2= 9057 LenP2D= 28642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 227 227 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1042.52507338389 -1042.58896605214 -0.063892668250 -1040.19226618712 2.396699865026 -1042.81058539403 -2.618319206917 -1042.91385799457 -0.103272600534 -1042.73034393588 0.183514058692 -1043.01984256560 -0.289498629727 -1043.04910787043 -0.029265304824 -1043.05603075642 -0.006922885994 -1043.05879313346 -0.002762377033 -1043.05901705446 -0.000223921010 -1043.05904304247 -0.000025988006 -1043.05916028951 -0.000117247040 -1043.05913875671 0.000021532806 -1043.05916239171 -0.000023635008 -1043.05916319905 -0.000000807333 -1043.05916360845 -0.000000409401 -1043.05916367075 -0.000000062308 -1043.05916368353 -0.000000012778 -1043.05916368433 -0.000000000796 -1043.05916368442 -0.000000000087 -1043.05916368447 -0.000000000058 -1043.05916368 22 1.040063048318e+03 -5.509241757672e+03 1.889197149796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 2818572288 MDV= 2356850906 LenX= 2356850906 LenY= 2356789949 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80137182e+00 4.03629171e+00 -3.20283430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 7 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 1 1 -0.017534423 -0.032891581 0.002685664 0.015944216 -0.043872574 0.001411738 0.041586994 0.023783873 -0.003157320 -0.031329977 -0.029707284 0.003124868 -0.001679978 -0.005701081 0.000964655 0.003226163 -0.016535096 0.000471201 0.008723035 -0.014905169 0.000693288 -0.012235829 0.003690130 -0.028236310 0.027419841 0.004209761 0.008243544 -0.010665534 0.003278393 -0.001315347 -0.008656548 0.004912161 0.018738218 0.002215848 -0.002419317 -0.006872113 -0.011496211 0.004987989 0.000859646 -0.007112800 0.002298967 0.013561010 -0.024494030 0.013652107 -0.003257283 -0.054798620 0.024819565 0.001044044 0.025039409 0.020784050 -0.002037782 0.014982090 0.003090848 -0.000848822 0.022411275 0.013140945 -0.001787778 0.022442453 0.009122942 -0.001420641 -0.052449473 -0.010269347 0.001759681 0.048063368 0.007082418 -0.000898504 -0.000926076 -0.000003552 -0.006334763 0.004256403 -0.001870604 0.004365745 -0.003457690 0.001720683 -0.002779358 0.008532262 0.000582320 -0.003407419 0.005583962 -0.005243106 -0.001322485 -0.006124401 0.002566962 0.000322345 -0.002990163 0.001185728 0.005625184 -0.001464957 0.003334884 -0.000150286 0.004638857 -0.000295827 -0.000163229 0.001103361 0.006167841 -0.000357426 -0.010863284 0.012033679 0.000241568 0.002074567 -0.007104638 0.000328786 0.000035887 0.004372933 -0.000094318 0.054798620 0.015167296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.09420728503 -1043.09423406344 -0.000026778408 -1043.09423227578 0.000001787658 -1043.09423423887 -0.000001963088 -1043.09423432749 -0.000000088622 -1043.09423434301 -0.000000015513 -1043.09423435446 -0.000000011451 -1043.09423435489 -0.000000000428 -1043.09423435489 -0.000000000003 -1043.09423435490 -0.000000000016 -1043.09423435 10 1.038361917715e+03 -5.448925652431e+03 1.860314837753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 2818572288 MDV= 2356850906 LenX= 2356850906 LenY= 2356789949 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.866901 -18.794721 -18.792371 -18.757453 -14.211954 -14.086819 -14.068512 -10.026359 -10.024334 -10.007694 -9.967726 -9.956119 -9.949977 -9.948677 -9.944350 -9.939852 -9.938522 -9.932672 -9.927795 -9.926215 -9.921859 -9.894253 -1.106325 -1.058537 -0.986702 -0.946857 -0.942465 -0.811669 -0.796195 -0.781399 -0.777140 -0.739231 -0.717343 -0.705772 -0.670724 -0.635901 -0.615942 -0.586913 -0.578504 -0.566265 -0.556970 -0.538944 -0.526405 -0.513915 -0.492698 -0.484220 -0.476650 -0.448480 -0.442390 -0.439620 -0.437219 -0.431162 -0.421082 -0.412892 -0.407193 -0.400745 -0.392778 -0.384138 -0.379433 -0.374199 -0.367185 -0.354604 -0.349212 -0.346912 -0.329285 -0.325172 -0.319829 -0.307488 -0.291211 -0.260155 -0.258931 -0.257609 -0.252428 -0.248140 -0.236954 -0.233375 -0.220665 -0.209516 -0.144998 -0.109958 -0.080160 -0.056591 -0.041212 -0.013107 -0.005460 0.018747 0.029959 0.037827 0.070252 0.072616 0.079191 0.086488 0.088416 0.102866 0.103132 0.106373 0.115151 0.120536 0.121922 0.127073 0.133098 0.145578 0.147228 0.154972 0.162292 0.165763 0.175093 0.181432 0.201988 0.204940 0.219624 0.222572 0.231902 0.235303 0.235999 0.238183 0.254719 0.258699 0.262221 0.263870 0.273588 0.274581 0.277830 0.292330 0.294775 0.296909 0.302523 0.309810 0.313665 0.323345 0.339101 0.341971 0.342748 0.343224 0.352060 0.359027 0.365082 0.367939 0.369263 0.372335 0.383434 0.385616 0.389190 0.392846 0.394536 0.400267 0.404841 0.411549 0.425898 0.427126 0.434434 0.443790 0.451015 0.466102 0.470007 0.473585 0.503456 0.506965 0.528155 0.533461 0.540596 0.545188 0.557701 0.563115 0.566200 0.580680 0.587636 0.602585 0.605114 0.612196 0.624659 0.634526 0.649052 0.656402 0.669866 0.684779 0.716776 0.716953 0.723695 0.734877 0.749201 0.762489 0.766115 0.774436 0.802412 0.829235 0.836548 0.841759 0.862269 0.878301 0.889836 0.898998 0.909851 0.920253 0.931919 0.939128 0.945651 0.977465 0.978107 0.992434 1.046737 1.059306 1.067373 1.084155 1.100545 1.116640 1.129817 1.145776 1.157269 1.180557 1.194974 1.261457 1.277908 1.288080 1.314400 1.321167 1.357997 1.364661 1.456767 1.486700 1.563700 1.693320 1.706174 1.734612 22.254183 22.273021 22.390726 22.441764 22.489882 22.516443 22.554968 22.566288 22.593734 22.627522 22.653792 22.671975 22.684988 22.717739 22.765142 31.338510 31.392903 31.501069 41.454034 41.478775 41.544365 41.551496 29.115349 29.117019 29.117333 29.116850 22.046900 22.044985 22.046825 15.954944 15.956255 15.955603 15.954562 15.954909 15.954412 15.954614 15.955052 15.955828 15.953463 15.954719 15.955870 15.955787 15.954750 15.955558 2.449678 2.514834 2.225878 2.803180 2.447138 1.793215 1.629117 1.952905 1.817024 1.829536 1.560528 1.674961 1.871676 1.582964 1.762802 1.660843 1.782477 1.564356 1.580389 1.591441 1.530929 1.334437 2.054342 1.683626 1.603911 1.509750 1.603206 1.986428 1.526766 1.431945 1.669755 1.354638 1.707022 1.458832 1.583809 1.417792 0.991270 1.872132 1.646215 1.966235 1.445837 1.298186 1.105981 1.386790 1.395221 1.490460 1.577229 2.049216 1.826649 1.958104 2.417193 1.376008 1.234101 2.568641 2.366598 1.725174 2.243416 1.975345 1.745165 1.404725 1.914383 2.031500 1.874506 1.514378 1.867846 2.180283 2.154910 2.061165 1.543055 1.342909 1.981114 1.774385 1.285918 2.158567 1.225717 1.606526 1.514628 1.257076 1.161704 2.029072 1.545941 2.110566 1.210503 1.232579 1.221206 1.643944 1.225912 1.740494 1.628239 2.007062 1.265897 1.440689 1.404250 1.618665 1.529019 1.432239 1.778017 1.667755 2.088758 1.727891 1.548491 1.505500 1.586179 1.458478 1.505526 1.913561 1.390915 1.351742 1.922161 1.567417 1.643825 1.842458 1.654179 1.698469 2.337521 1.991514 1.594883 1.816913 1.840245 1.804341 1.536582 1.779902 2.051549 2.033444 2.276856 2.343591 1.712082 2.044556 2.138616 2.014560 2.058594 2.490144 2.659706 2.434035 1.960136 2.165701 2.132516 2.418442 2.224285 2.194274 2.416875 2.443033 2.246866 2.663876 2.342843 2.609764 2.003998 3.007832 2.462675 2.043238 2.538945 2.237033 2.450697 2.404801 2.410057 2.409571 2.439411 2.653672 2.354855 2.399339 2.531131 2.547019 2.734278 2.641683 2.634811 2.683413 2.650642 2.649688 3.000441 2.763164 2.881552 2.939350 2.883606 2.803945 2.889183 2.816344 2.965846 2.878617 2.636605 2.772458 2.886619 2.713418 2.582965 2.932457 2.680997 2.592432 2.875856 2.979920 2.594317 2.819074 2.699366 3.514884 2.713142 3.549076 3.168355 3.054728 2.894545 3.857871 4.919242 5.184230 5.411337 5.349263 57.407438 57.411777 57.405435 57.407682 57.407299 57.402748 57.405262 57.403160 57.393337 57.397819 57.394070 57.392997 57.390447 57.389183 57.382735 80.066858 80.096045 80.045356 105.851927 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|34 H 1S|2S|35 H 1S|2S 1.13241 0.85922 0.96160 0.89208 1.04888 1.14410 1.22279 0.23162 0.30592 0.42729 1.13255 0.85912 0.97908 0.86260 1.31940 1.04409 1.00421 0.42605 0.24099 0.32809 1.13278 0.85882 0.99143 0.93572 0.85698 1.33075 1.09095 0.18433 0.45027 0.39007 1.13279 0.85878 0.99419 0.93465 1.23516 1.00131 1.03951 0.37634 0.26567 0.36038 1.15925 0.83102 0.83779 0.73393 0.91679 1.00921 1.14882 0.11419 0.21668 0.43942 1.15995 0.83006 0.90874 0.78276 0.84091 1.13858 0.86914 -0.06424 0.20572 0.25052 1.15960 0.83055 0.88982 0.63007 0.96328 0.97868 0.98884 0.06170 0.15290 0.29624 1.17445 0.81388 0.75998 0.42306 0.90573 0.77842 0.87328 -0.11166 0.12244 -0.05932 1.17433 0.81388 0.74838 0.49119 0.88949 0.82653 0.89516 -0.05295 0.16043 -0.08577 1.17440 0.81405 0.75467 0.54350 0.91807 0.79917 0.89266 0.13167 0.20816 0.16428 1.17439 0.81403 0.75220 0.54897 0.92896 0.79141 0.89043 0.15758 0.21054 0.10473 1.17418 0.81430 0.72344 0.73214 0.93957 0.92574 0.87242 0.22144 0.22122 0.16391 1.17444 0.81414 0.75917 0.52145 0.93299 0.78588 0.87825 0.12640 0.19105 0.03390 1.17440 0.81416 0.75435 0.52955 0.90445 0.80213 0.90287 -0.01535 0.22084 0.15846 1.17453 0.81394 0.78928 0.27339 0.89401 0.82915 0.76274 0.10957 0.05283 0.14871 1.17449 0.81391 0.78187 0.33280 0.96088 0.73944 0.82172 -0.11610 -0.08909 0.17030 1.17433 0.81420 0.75136 0.53205 0.88106 0.93893 0.81478 0.01591 0.18457 0.25191 1.17434 0.81412 0.77868 0.24680 0.73046 0.88963 0.91964 -0.00256 -0.00382 0.18127 1.17437 0.81418 0.75950 0.50950 0.96974 0.87160 0.77944 0.14938 0.06978 0.20610 1.17433 0.81408 0.75155 0.53402 0.89881 0.92996 0.80312 0.04801 0.13250 0.25141 1.17443 0.81407 0.76555 0.50140 0.90621 0.94192 0.74861 0.01837 0.09263 0.18687 1.17437 0.81420 0.77077 0.46850 0.91023 0.88773 0.80699 0.04440 0.16650 0.23163 0.51571 0.24557 0.51622 0.23618 0.51216 0.27323 0.50668 0.25854 0.50337 0.22689 0.51518 0.25019 0.51525 0.24914 0.50897 0.22251 0.50443 0.20117 0.51132 0.24976 0.49127 0.20800 0.50571 0.19930 0.51266 0.27727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N N 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 H H -0.225904 -0.196177 -0.222098 -0.198783 -0.407111 0.077870 0.048306 0.319741 0.139339 -0.400634 -0.373248 -0.788353 -0.217677 -0.245875 0.151859 0.409788 -0.359087 0.271442 -0.303584 -0.337801 -0.150047 -0.275314 0.238723 0.247609 0.214618 0.234778 0.269746 0.234627 0.235607 0.268525 0.294401 0.238921 0.300735 0.294990 0.210067 0.00000 -2.42035015e+00 3.71319559e+00 1.16408820e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1519 9.4380 2.9588 11.6480 -133.9510 -129.0671 -123.8396 20.8750 9.1439 2.4773 -4.9984 -0.1146 5.1130 20.8750 9.1439 2.4773 -472.2171 12.4731 43.6588 12.4453 208.6677 65.4707 -21.1870 -8.5420 39.3353 -21.5954 -19415.8313 -1052.5028 -671.5073 1028.7926 316.5670 101.6114 -241.6419 -237.0738 -240.9978 -3440.3265 -3083.7786 -293.3328 16.0807 -21.8318 -37.0429 0 -1043.0942344 4.462E-9 5.653E-5 -3.7162115,-0.085166,3.8013775,15.5200285,6.7982948,1.8418432 C01 [X(C15H13N3O4)] -2.4203502 3.7131956 1.1640882 @ 0.000165691 -0.000064615 -0.000021695 0.000025174 -0.000081236 -0.000040485 -0.000024711 0.000012339 0.000009192 -0.000051739 -0.000030813 -0.000004727 -0.000070525 -0.000045782 -0.000024295 0.000141506 0.000127563 0.000036884 0.000181934 -0.000065736 -0.000025419 0.000005177 0.000006096 0.000020907 0.000018397 -0.000004104 -0.000039819 -0.000018580 0.000006552 0.000014627 -0.000020531 0.000024524 0.000021564 0.000000789 -0.000019155 -0.000017516 -0.000015267 0.000002577 -0.000016296 0.000016946 -0.000010862 0.000013188 -0.000000767 0.000080430 0.000070133 -0.000055730 0.000154333 0.000049637 -0.000055286 -0.000007649 -0.000008297 -0.000263863 0.000090311 0.000037351 0.000108168 -0.000067158 -0.000026978 -0.000021161 -0.000054821 -0.000019751 0.000045722 0.000019600 0.000011629 -0.000157863 -0.000146779 -0.000060905 -0.000000270 -0.000008142 -0.000002785 0.000003118 0.000010899 -0.000000418 -0.000001788 -0.000000429 0.000000799 0.000011008 0.000002467 0.000005176 -0.000002633 -0.000004326 0.000006420 -0.000003548 -0.000000084 -0.000002118 0.000004013 0.000011942 -0.000002404 0.000022628 0.000001443 -0.000005796 -0.000009104 0.000020366 0.000006518 -0.000001060 0.000011016 -0.000001571 -0.000004967 0.000008365 0.000007001 -0.000002995 -0.000003511 0.000001124 0.000032115 0.000024377 0.000009124 286.17819999999983 AuxInfo=1/0/N:12,13,14,21,10,20,11,17,19,22,8,16,9,18,15,6,5,7,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:35OO1O1O1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s8;s10;s11s13;s2s5s9;s1;s16;s1s7;s17s18;s16;s20;s6s21;s10;s11;s12;s12;s12;s13;s14;s17;s19;s20;s5;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000151570 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.17819999999983 0 1 AuxInfo=1/0/N:12,13,14,21,10,20,11,17,19,22,8,16,9,18,15,6,5,7,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:35OO1O1O1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s8;s10;s11s13;s2s5s9;s1;s16;s1s7;s17s18;s16;s20;s6s21;s10;s11;s12;s12;s12;s13;s14;s17;s19;s20;s5;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27701.inp" -scrdir="/scratch/" chk=000151570-Freq.chk nprocshared=8 mem=21GB #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 000151570 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 16 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000066 0.055279 0.015923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.533658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.1546381846 246 580 246 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:12,13,14,21,10,20,11,17,19,22,8,16,9,18,15,6,5,7,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:35OO1O1O1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s8;s10;s11s13;s2s5s9;s1;s16;s1s7;s17s18;s16;s20;s6s21;s10;s11;s12;s12;s12;s13;s14;s17;s19;s20;s5;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.438157 0.000000 3.586852 10.637758 0.000000 2.720803 8.654689 2.304498 0.000000 6.455448 2.350226 9.964706 8.324618 0.000000 5.120462 2.801466 8.603815 6.957820 1.370549 0.000000 2.429201 9.335877 1.302343 1.293459 8.697552 7.331952 0.000000 9.968088 3.039117 13.362357 11.513934 3.680980 4.895856 12.070738 0.000000 8.850352 2.450128 12.304656 10.531719 2.442397 3.730623 11.019598 1.431377 0.000000 11.227170 4.415795 14.672680 12.866869 4.816561 6.118087 13.385936 1.417812 2.439251 0.000000 9.205732 3.619611 12.722331 11.083831 2.899429 4.213336 11.463464 2.472607 1.422408 2.805338 0.000000 10.025539 2.937220 13.259720 11.311675 4.252093 5.213585 11.970686 1.517193 2.585931 2.538318 3.881185 0.000000 11.505916 5.158856 15.020171 13.318438 5.065405 6.423569 13.749430 2.474998 2.833100 1.412669 2.434694 3.852462 0.000000 10.567664 4.840051 14.099803 12.488414 4.272960 5.604295 12.848567 2.867372 2.465615 2.445628 1.409835 4.383993 1.412607 0.000000 7.490462 1.256036 10.883525 9.058926 1.425901 2.430964 9.590651 2.547124 1.504909 3.827690 2.529640 3.007253 4.337439 3.833436 0.000000 1.415543 7.497162 4.558104 4.106761 6.100679 4.882522 3.598396 9.723287 8.542553 10.891263 8.739121 9.944751 11.042998 10.038287 7.312763 0.000000 2.298492 8.882712 4.265198 4.554805 7.382367 6.221315 3.668553 11.014052 9.819181 12.139789 9.931967 11.273524 12.227808 11.184197 8.644700 1.408519 0.000000 1.399657 8.807735 2.317438 2.348234 7.851057 6.519624 1.431305 11.363660 10.249739 12.624854 10.587599 11.393272 12.896751 11.941972 8.888134 2.246672 2.256294 0.000000 2.304551 9.618768 2.908484 3.685501 8.370555 7.114463 2.566481 11.972041 10.809557 13.165118 11.017854 12.114815 13.332806 12.317614 9.539004 2.291736 1.428154 1.393487 0.000000 2.452500 6.402247 5.916670 5.120477 4.783915 3.664953 4.855129 8.423634 7.218863 9.544115 7.363650 8.746646 9.651668 8.641531 6.069290 1.434840 2.600775 3.602042 3.709488 0.000000 2.904550 5.054535 6.485894 5.202882 3.632302 2.387236 5.280013 7.246560 6.068494 8.435371 6.358828 7.503154 8.644549 7.702756 4.817655 2.495296 3.845656 4.272167 4.741849 1.381294 0.000000 4.345557 4.121926 7.925417 6.562357 2.304754 1.328641 6.710822 5.957195 4.740454 7.081319 4.970586 6.368573 7.236480 6.294741 3.622161 3.820887 5.079051 5.709729 6.106560 2.479424 1.441021 0.000000 12.105550 5.130615 15.509917 13.661412 5.769261 7.031271 14.220905 2.167769 3.431644 1.096060 3.901383 2.717359 2.172466 3.435340 4.710015 11.809559 13.067250 13.499283 14.070017 10.479528 9.353473 8.024915 0.000000 8.551262 3.850217 12.062583 10.514495 2.647093 3.801574 10.827289 3.464026 2.185022 3.901312 1.096957 4.766409 3.425394 2.167306 2.732063 8.029154 9.181178 9.908342 10.284172 6.663717 5.737998 4.387337 4.997288 0.000000 11.045613 4.026910 14.254054 12.304293 5.288122 6.274626 12.972050 2.167585 3.484314 2.621961 4.637445 1.103271 4.032599 4.864914 4.086935 10.954969 12.268090 12.403717 13.116542 9.754000 8.535237 7.392605 2.337524 5.614679 0.000000 9.321371 2.764414 12.522928 10.619870 3.907368 4.717299 11.249454 2.186491 2.862734 3.337678 4.227056 1.104680 4.561574 4.924217 2.872502 9.245216 10.555403 10.667126 11.377412 8.084718 6.871467 5.807900 3.581478 4.987254 1.792092 0.000000 9.927689 2.617009 13.043882 10.997592 4.459707 5.262570 11.750132 2.170196 2.964330 3.215685 4.275341 1.103731 4.456235 4.886903 3.086603 9.985070 11.355112 11.281065 12.103089 8.860474 7.547236 6.520208 3.399783 5.056150 1.795567 1.761115 0.000000 12.556638 6.234454 16.083836 14.402704 6.132154 7.494796 14.817962 3.460235 3.928597 2.176863 3.431208 4.714974 1.095552 2.179970 5.432949 12.053295 13.208832 13.943117 14.343511 10.649631 9.682466 8.263494 2.497676 4.334146 4.697884 5.469800 5.326593 0.000000 10.987174 5.755775 14.520586 13.006245 4.939856 6.211683 13.296340 3.962200 3.456459 3.441684 2.177402 5.478707 2.183268 1.095004 4.705928 10.369500 11.442810 12.332911 12.621944 8.971379 8.142209 6.750618 4.343827 2.495607 5.938253 6.004014 5.957591 2.520091 0.000000 3.346309 9.410950 5.163627 5.633941 7.705544 6.663046 4.698233 11.319798 10.105547 12.366664 10.103399 11.678000 12.361727 11.283409 9.040714 2.223548 1.088150 3.312921 2.255203 3.010093 4.374341 5.420128 13.309075 9.326048 12.651853 10.968639 11.844357 13.298494 11.464921 0.000000 3.345725 10.703017 2.805421 4.221476 9.445303 8.197563 2.961057 13.050484 11.885868 14.236348 12.071981 13.190844 14.388004 13.358832 10.623434 3.350540 2.269251 2.208135 1.086575 4.744679 5.820811 7.171408 15.142066 11.322206 14.186512 12.441113 13.182419 15.390452 13.636816 2.755630 0.000000 3.413535 6.841419 6.693468 6.126298 4.937555 4.045595 5.733990 8.524914 7.297405 9.536181 7.281535 8.984335 9.521988 8.465507 6.318233 2.143779 2.847945 4.388771 4.182496 1.097417 2.153525 2.728963 10.491259 6.546835 9.959231 8.343018 9.212206 10.466139 8.700689 2.842208 5.114891 0.000000 6.870916 3.245398 10.441472 8.958237 1.032874 2.100519 9.208545 3.804766 2.544470 4.719027 2.594658 4.618291 4.748942 3.844670 2.116527 6.311225 7.490953 8.240947 8.602950 4.911751 3.969410 2.531890 5.712481 2.259599 5.563866 4.313982 5.016202 5.754320 4.390324 7.669608 9.653048 4.832630 0.000000 2.597744 4.861998 6.020151 4.440449 3.950931 2.584978 4.747132 7.394968 6.291424 8.671102 6.747626 7.481607 9.005193 8.138095 4.902084 2.763184 4.170644 3.990316 4.765690 2.154201 1.096324 2.167874 9.545569 6.194071 8.525883 6.846196 7.382260 10.074577 8.658082 4.905954 5.847862 3.126743 4.520454 0.000000 4.972158 4.752016 8.545680 7.395147 2.570495 2.141696 7.394830 6.066069 4.823983 7.035831 4.810846 6.661951 7.026461 6.014088 3.994036 4.159114 5.231357 6.258923 6.428507 2.724856 2.197133 1.109755 8.006439 4.170822 7.631915 6.134240 6.964596 7.989779 6.350630 5.348575 7.446021 2.507915 2.326805 3.143698 0.000000 C15H13N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:12,13,14,21,10,20,11,17,19,22,8,16,9,18,15,6,5,7,2,3,4,1/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:35OO1O1O1NN2NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s8;s10;s11s13;s2s5s9;s1;s16;s1s7;s17s18;s16;s20;s6s21;s10;s11;s12;s12;s12;s13;s14;s17;s19;s20;s5;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8835807 0.0680647 0.0642962 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 65481 LenC2= 9057 LenP2D= 28642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 227 227 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1042.56463805615 -1042.61066170333 -0.046023647183 -1040.26043971604 2.350221987288 -1042.75637390573 -2.495934189687 -1042.71374070058 0.042633205155 -1042.94676145456 -0.233020753987 -1042.89024756621 0.056513888358 -1043.05574791729 -0.165500351088 -1043.08734576046 -0.031597843165 -1043.09227935730 -0.004933596838 -1043.09384859918 -0.001569241885 -1043.09414036423 -0.000291765045 -1043.09416709448 -0.000026730249 -1043.09418889853 -0.000021804056 -1043.09421069257 -0.000021794041 -1043.09425192887 -0.000041236294 -1043.09426784377 -0.000015914899 -1043.09427281407 -0.000004970301 -1043.09427394626 -0.000001132191 -1043.09427386635 0.000000079908 -1043.09427385756 0.000000008785 -1043.09427396303 -0.000000105470 -1043.09427422335 -0.000000260317 -1043.09427422999 -0.000000006633 -1043.09427423030 -0.000000000317 -1043.09427423033 -0.000000000027 -1043.09427423035 -0.000000000021 -1043.09427423 27 1.038361705331e+03 -5.448925260930e+03 1.860314643184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256275. IVT= 204016 IEndB= 204016 NGot= 2818572288 MDV= 2356850502 LenX= 2356850502 LenY= 2356789545 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062903. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.65D+03 5.40D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.06D+03 1.30D+01. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.92D+00 2.17D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.49D-03 9.23D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.12D-06 8.89D-05. 24 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 9.63D-11 1.98D-06. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.37D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 533 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 603.879 0.290 213.922 0.291 -2.722 100.008 1274.439 -42.232 522.974 11.978 -31.137 171.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1911.600S Sat Sep 2 16:46:38 2017 -18.86690 -18.79472 -18.79237 -18.75744 -14.21195 -14.08682 -14.06851 -10.02636 -10.02433 -10.00770 -9.96773 -9.95612 -9.94998 -9.94868 -9.94435 -9.93986 -9.93853 -9.93268 -9.92780 -9.92622 -9.92187 -9.89426 -1.10632 -1.05854 -0.98670 -0.94686 -0.94246 -0.81167 -0.79620 -0.78140 -0.77714 -0.73923 -0.71735 -0.70578 -0.67072 -0.63590 -0.61594 -0.58691 -0.57850 -0.56626 -0.55697 -0.53895 -0.52641 -0.51391 -0.49270 -0.48422 -0.47665 -0.44848 -0.44239 -0.43962 -0.43722 -0.43116 -0.42108 -0.41289 -0.40719 -0.40075 -0.39278 -0.38414 -0.37944 -0.37420 -0.36718 -0.35460 -0.34921 -0.34691 -0.32929 -0.32517 -0.31983 -0.30749 -0.29121 -0.26015 -0.25893 -0.25761 -0.25243 -0.24814 -0.23696 -0.23337 -0.22066 -0.20952 -0.14500 -0.10996 -0.08016 -0.05659 -0.04121 -0.01311 -0.00546 0.01875 0.02996 0.03783 0.07025 0.07261 0.07919 0.08648 0.08842 0.10287 0.10313 0.10637 0.11515 0.12054 0.12192 0.12707 0.13310 0.14558 0.14723 0.15497 0.16229 0.16576 0.17509 0.18143 0.20199 0.20494 0.21963 0.22257 0.23190 0.23530 0.23602 0.23816 0.25473 0.25871 0.26218 0.26385 0.27359 0.27458 0.27780 0.29234 0.29477 0.29692 0.30249 0.30983 0.31366 0.32336 0.33910 0.34198 0.34274 0.34323 0.35205 0.35903 0.36507 0.36794 0.36927 0.37229 0.38342 0.38563 0.38913 0.39285 0.39451 0.40027 0.40480 0.41156 0.42590 0.42714 0.43441 0.44378 0.45100 0.46611 0.47001 0.47358 0.50343 0.50695 0.52814 0.53345 0.54059 0.54518 0.55770 0.56311 0.56619 0.58068 0.58763 0.60258 0.60511 0.61220 0.62465 0.63451 0.64904 0.65641 0.66986 0.68478 0.71678 0.71696 0.72369 0.73488 0.74920 0.76250 0.76612 0.77443 0.80242 0.82925 0.83655 0.84176 0.86227 0.87832 0.88984 0.89901 0.90985 0.92025 0.93192 0.93913 0.94565 0.97746 0.97810 0.99243 1.04675 1.05930 1.06738 1.08414 1.10054 1.11664 1.12984 1.14579 1.15729 1.18054 1.19499 1.26146 1.27790 1.28808 1.31441 1.32116 1.35800 1.36466 1.45675 1.48670 1.56369 1.69330 1.70617 1.73461 22.25418 22.27301 22.39072 22.44176 22.48988 22.51644 22.55496 22.56628 22.59373 22.62752 22.65378 22.67196 22.68499 22.71774 22.76513 31.33851 31.39290 31.50107 41.45403 41.47877 41.54437 41.55150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N N 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 H H -0.225907 -0.196210 -0.222097 -0.198787 -0.407128 0.077837 0.048308 0.319633 0.139248 -0.400586 -0.373256 -0.788289 -0.217661 -0.245852 0.151988 0.409762 -0.359085 0.271452 -0.303587 -0.337774 -0.150036 -0.275287 0.238713 0.247630 0.214613 0.234780 0.269737 0.234618 0.235605 0.268526 0.294406 0.238906 0.300755 0.294979 0.210046 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 N N C C C C C C C C C C C C C C C -0.225907 -0.196210 -0.222097 -0.198787 -0.106374 0.077837 0.048308 0.319633 0.139248 -0.161873 -0.125626 -0.069159 0.016957 -0.010247 0.151988 0.409762 -0.090559 0.271452 -0.009181 -0.098868 0.144943 -0.065241 0.00000 -2.38951185e+00 -3.76726756e+00 1.04856974e+00 6.03879035e+02 2.90385579e-01 2.13922357e+02 2.91041378e-01 -2.72189509e+00 1.00007949e+02 -2.7765 -0.0008 -0.0004 0.0007 2.4391 2.6859 17.1332 25.5882 28.2238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1026 25.5744 28.2046 48.4794 60.6410 74.2550 104.9258 123.0608 129.1907 152.7044 155.1523 171.7479 194.5271 219.6248 228.4230 240.0272 275.8691 350.7347 364.2063 373.6982 390.2930 399.2483 414.1612 453.1485 466.9452 504.0523 518.7785 550.7568 561.3976 599.0453 654.0022 659.6078 666.7494 676.8434 692.2257 722.3071 743.2360 763.6823 783.6781 789.5846 802.0244 864.5003 872.4850 879.9572 903.9988 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