Gaussian 09 GINC-KIMIK2019 CBGUSER 000033079 EM64L-G09RevD.01 2-May-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 214.15859999999992 0 1 AuxInfo=1/0/N:9,17,15,16,13,14,5,6,7,8,10,12,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.2,17.1/rA:34O1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s2;s4;s1s10;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29380.inp" -scrdir="/scratch/" chk=000033079.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 5 6 9 4 7 8 10 7 18 19 8 20 21 22 23 24 25 26 27 28 11 29 12 13 14 15 30 16 31 17 32 17 33 34 1.2219 1.467 1.467 1.4617 1.3493 1.4645 1.4659 1.2866 1.5311 1.0968 1.0986 1.5313 1.0986 1.0969 1.097 1.0981 1.0982 1.0966 1.096 1.0956 1.0957 1.4913 1.1043 1.4788 1.3828 1.3828 1.3949 1.0848 1.3949 1.0861 1.3947 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 6 4 4 7 3 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 26 26 27 4 4 11 1 1 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 9 7 8 8 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 11 29 29 10 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 110.2021 110.766 110.7743 115.0828 116.2867 111.5283 112.3481 110.8984 109.8072 110.8822 108.2928 109.5791 107.2773 110.9653 110.8849 109.758 109.5596 108.2863 107.2804 111.871 109.5557 110.003 108.3579 109.945 106.9706 111.836 109.7906 110.6634 109.8454 107.8254 106.7334 112.2649 110.5276 110.522 108.3359 108.3356 106.6571 118.0726 126.5105 115.416 116.6457 123.2505 120.1023 119.1108 119.121 121.7682 119.1152 122.881 118.0035 119.1102 121.9064 118.9834 120.0007 120.0222 119.977 120.001 120.0195 119.9795 120.0045 119.9999 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 29 29 1 1 10 10 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 7 7 7 7 7 7 8 8 8 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 26 27 28 26 27 28 10 10 5 22 23 5 22 23 6 24 25 6 24 25 11 29 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 1 12 1 12 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -57.4469 -177.092 64.5311 179.6155 59.9704 -58.4065 57.4059 -64.5952 177.0533 -179.6613 58.3376 -60.0139 61.3038 -59.7792 -177.6175 -61.3017 177.6153 59.777 -150.0013 76.9124 171.5278 51.3463 -65.9724 -53.2137 -173.3952 69.286 -172.2052 65.5955 -51.9685 53.116 -69.0834 173.3526 179.8182 0.1724 55.6675 176.5466 -66.8653 176.2148 -62.9061 53.682 -67.0685 53.8105 170.3986 -55.5081 66.6599 -177.39 67.2628 -170.5692 -54.6191 -176.0313 -53.8633 62.0868 -89.7199 89.852 89.965 -90.4632 179.5394 -0.4824 -0.003 179.9752 179.9936 0.1746 0.016 -179.803 -179.9847 0.0123 -0.0071 179.9899 -0.0229 -179.9625 179.8049 -0.1348 0.0052 179.9879 -179.9919 -0.0093 0.0213 -179.9749 179.961 -0.0352 -0.0124 179.9838 -179.995 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8106 LenP2D= 26377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00505 0.00542 0.00738 0.00876 0.01104 0.01160 0.01871 0.02026 0.02144 0.02149 0.02156 0.02162 0.02174 0.02179 0.02224 0.02228 0.02278 0.02370 0.02859 0.03599 0.04214 0.04598 0.04833 0.05433 0.05556 0.05725 0.06103 0.06129 0.07086 0.07548 0.07947 0.08936 0.08993 0.09090 0.09131 0.09224 0.10019 0.12653 0.14892 0.15461 0.15960 0.15998 0.16000 0.16001 0.16006 0.16012 0.16025 0.16223 0.16489 0.17885 0.21181 0.21705 0.21998 0.22016 0.23478 0.24322 0.25242 0.25546 0.28033 0.29220 0.32055 0.32329 0.33361 0.33602 0.33835 0.33882 0.33894 0.34005 0.34018 0.34037 0.34073 0.34079 0.34167 0.34170 0.34408 0.34914 0.35251 0.35257 0.35264 0.35300 0.35470 0.35735 0.36436 0.36900 0.40871 0.42367 0.43107 0.46406 0.46564 0.48062 0.48236 0.54846 0.58691 0.75275 0.89574 RFO step: Lambda=-2.69515089D-08. 1 2 0.00095846 0.00000059 0.00000038 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.42432 2.79948 2.79542 2.79020 2.56791 2.79273 2.80207 2.51240 2.90459 2.08844 2.11722 2.91222 2.11799 2.08889 2.08231 2.09835 2.09870 2.08527 2.11434 2.08692 2.08708 2.79555 2.08323 2.85118 2.68776 2.69049 2.66885 2.06297 2.66108 2.06945 2.67210 2.07150 2.67584 2.07082 2.07157 1.92100 1.96842 1.96363 2.00695 2.18313 2.02971 2.12677 1.91773 1.90219 1.94877 1.89935 1.91055 1.88434 1.94028 1.94711 1.90195 1.89791 1.89425 1.88070 1.93413 1.87404 1.91416 1.94244 1.90104 1.89755 1.92394 1.91695 1.91006 1.92231 1.89696 1.89319 1.97903 1.91198 1.91376 1.88642 1.88620 1.88394 2.17213 2.16429 1.94676 2.01862 2.08243 2.18213 2.17699 2.03246 2.07373 2.09795 2.07832 2.10691 2.10897 2.05491 2.11931 2.10340 2.08822 2.09157 2.09432 2.09343 2.09544 2.08799 2.09787 2.09732 -1.07259 3.13085 1.05074 3.00200 0.92225 -1.15786 1.06358 -1.05820 -3.13262 -3.00832 1.15309 -0.92133 1.09953 -1.00932 -3.07382 -1.08611 3.08822 1.02372 2.88662 0.13580 2.63516 0.51041 -1.54858 -0.86151 -2.98627 1.23793 -2.70095 1.46101 -0.61554 0.83594 -1.28528 2.92136 3.08940 -0.04996 0.95156 3.03568 -1.15567 3.03305 -1.16602 0.92582 -1.19444 0.88968 2.98151 -0.91599 1.20204 -3.00934 1.23425 -2.93090 -0.85910 -3.00756 -0.88953 1.18227 -3.13292 0.01120 0.00668 -3.13239 -3.10481 0.03080 0.03416 -3.11340 3.13429 -0.00821 -0.00120 3.13948 -3.13663 0.00282 -0.00064 3.13881 0.00205 -3.13995 -3.13862 0.00257 0.00165 -3.14076 -3.13772 0.00305 -0.00103 3.14095 3.14096 -0.00024 -0.00081 3.14039 -3.14158 -0.00038 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00011 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00003 0.00009 -0.00001 0.00024 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00006 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00005 -0.00004 0.00004 0.00002 -0.00001 0.00011 0.00000 -0.00008 0.00008 -0.00007 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00008 -0.00006 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00025 -0.00024 -0.00019 -0.00013 -0.00013 -0.00007 0.00010 0.00005 0.00009 0.00000 -0.00005 -0.00001 -0.00009 -0.00008 -0.00008 0.00005 0.00005 0.00006 0.00037 -0.00063 -0.00027 -0.00031 -0.00025 0.00058 0.00055 0.00061 0.00028 0.00010 0.00022 -0.00070 -0.00088 -0.00076 0.00012 0.00018 -0.00011 -0.00012 -0.00010 -0.00013 -0.00015 -0.00012 -0.00013 -0.00014 -0.00012 0.00037 0.00050 0.00043 0.00038 0.00051 0.00044 0.00035 0.00048 0.00042 -0.00016 -0.00012 -0.00021 -0.00017 -0.00116 -0.00096 -0.00120 -0.00101 0.00026 0.00030 0.00006 0.00010 -0.00019 -0.00015 0.00000 0.00003 -0.00007 -0.00007 -0.00012 -0.00012 -0.00004 -0.00001 -0.00007 -0.00005 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00005 -0.00013 -0.00014 0.00002 0.00005 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00005 0.00010 -0.00006 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00008 0.00006 0.00007 -0.00009 -0.00005 -0.00007 -0.00001 0.00012 -0.00003 -0.00007 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00005 -0.00005 0.00010 -0.00004 -0.00002 0.00004 -0.00002 0.00002 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-0.00007 -0.00001 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00003 0.00007 -0.00006 0.00034 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00011 0.00002 0.00004 -0.00005 -0.00003 -0.00008 0.00011 0.00012 -0.00011 0.00001 -0.00006 -0.00008 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00000 0.00011 0.00003 0.00003 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00016 -0.00017 -0.00016 -0.00003 -0.00004 -0.00003 0.00013 0.00009 0.00011 -0.00002 -0.00005 -0.00003 -0.00002 -0.00003 -0.00004 0.00013 0.00012 0.00012 0.00055 -0.00058 -0.00021 -0.00022 -0.00015 0.00073 0.00071 0.00078 0.00031 0.00014 0.00023 -0.00078 -0.00094 -0.00086 -0.00012 0.00003 -0.00029 -0.00023 -0.00038 -0.00027 -0.00021 -0.00036 -0.00024 -0.00018 -0.00034 0.00037 0.00061 0.00048 0.00037 0.00060 0.00047 0.00036 0.00059 0.00046 -0.00008 0.00015 -0.00022 0.00001 -0.00164 -0.00131 -0.00187 -0.00155 0.00037 0.00043 0.00003 0.00010 -0.00029 -0.00019 0.00002 0.00011 -0.00003 -0.00004 -0.00010 -0.00011 -0.00007 -0.00004 -0.00017 -0.00014 -0.00002 -0.00007 -0.00001 -0.00006 0.00007 0.00012 0.00005 0.00009 2.42430 2.79950 2.79545 2.79023 2.56786 2.79260 2.80192 2.51245 2.90460 2.08844 2.11720 2.91222 2.11797 2.08889 2.08232 2.09833 2.09870 2.08529 2.11433 2.08692 2.08707 2.79548 2.08321 2.85125 2.68775 2.69048 2.66885 2.06296 2.66107 2.06944 2.67208 2.07150 2.67584 2.07081 2.07157 1.92093 1.96837 1.96360 2.00702 2.18306 2.03006 2.12675 1.91771 1.90221 1.94873 1.89936 1.91058 1.88434 1.94031 1.94706 1.90196 1.89795 1.89421 1.88069 1.93424 1.87405 1.91419 1.94239 1.90101 1.89747 1.92405 1.91708 1.90996 1.92232 1.89690 1.89311 1.97900 1.91199 1.91376 1.88643 1.88620 1.88393 2.17203 2.16429 1.94687 2.01864 2.08247 2.18207 2.17699 2.03246 2.07372 2.09797 2.07832 2.10690 2.10897 2.05491 2.11931 2.10340 2.08822 2.09157 2.09433 2.09343 2.09542 2.08799 2.09787 2.09732 -1.07274 3.13068 1.05058 3.00197 0.92221 -1.15789 1.06370 -1.05811 -3.13251 -3.00833 1.15304 -0.92136 1.09950 -1.00935 -3.07386 -1.08598 3.08835 1.02384 2.88717 0.13522 2.63495 0.51019 -1.54873 -0.86079 -2.98555 1.23872 -2.70065 1.46116 -0.61531 0.83516 -1.28622 2.92050 3.08927 -0.04993 0.95128 3.03546 -1.15605 3.03278 -1.16622 0.92545 -1.19468 0.88950 2.98117 -0.91562 1.20265 -3.00886 1.23462 -2.93030 -0.85863 -3.00720 -0.88894 1.18273 -3.13300 0.01135 0.00646 -3.13237 -3.10645 0.02949 0.03229 -3.11495 3.13465 -0.00778 -0.00117 3.13958 -3.13692 0.00263 -0.00062 3.13892 0.00202 -3.13999 -3.13872 0.00246 0.00158 -3.14080 -3.13789 0.00291 -0.00106 3.14088 3.14095 -0.00030 -0.00074 3.14051 -3.14154 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.004852 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.716715e-08 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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 5 6 9 4 7 8 10 7 18 19 8 20 21 22 23 24 25 26 27 28 11 29 12 13 14 15 30 16 31 17 32 17 33 34 1.2829 1.4814 1.4793 1.4765 1.3589 1.4779 1.4828 1.3295 1.537 1.1052 1.1204 1.5411 1.1208 1.1054 1.1019 1.1104 1.1106 1.1035 1.1189 1.1044 1.1044 1.4793 1.1024 1.5088 1.4223 1.4237 1.4123 1.0917 1.4082 1.0951 1.414 1.0962 1.416 1.0958 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 6 4 4 7 3 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 26 26 27 4 4 11 1 1 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 9 7 8 8 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 11 29 29 10 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 110.065 112.7822 112.5076 114.9895 125.0839 116.2941 121.8551 109.8776 108.9874 111.6565 108.8247 109.4666 107.9647 111.1699 111.5609 108.9734 108.7425 108.5325 107.7563 110.8177 107.3744 109.673 111.2939 108.9218 108.7216 110.2336 109.8334 109.4386 110.1401 108.6877 108.4719 113.3898 109.5482 109.6502 108.0839 108.0712 107.9418 124.4542 124.0049 111.5409 115.6583 119.3147 125.0268 124.7321 116.4512 118.8159 120.2039 119.0791 120.717 120.8348 117.7375 121.4276 120.5161 119.6459 119.838 119.9959 119.9444 120.0596 119.6332 120.1989 120.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 29 29 1 1 10 10 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 7 7 7 7 7 7 8 8 8 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 26 27 28 26 27 28 10 10 5 22 23 5 22 23 6 24 25 6 24 25 11 29 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 1 12 1 12 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -61.4547 179.3845 60.2032 172.0018 52.841 -66.3403 60.9384 -60.6302 -179.4858 -172.3639 66.0674 -52.7882 62.9982 -57.8298 -176.1169 -62.2298 176.9422 58.6551 165.3914 7.7808 150.9835 29.2441 -88.7271 -49.3612 -171.1005 70.9282 -154.7533 83.7099 -35.2676 47.8958 -73.641 167.3814 177.0093 -2.8624 54.5205 173.9317 -66.2152 173.781 -66.8078 53.0453 -68.4364 50.9747 170.8279 -52.4823 68.8721 -172.4227 70.7173 -167.9283 -49.2231 -172.3204 -50.966 67.7392 -179.5031 0.6417 0.3826 -179.4726 -177.8927 1.765 1.9575 -178.3848 179.5813 -0.4707 -0.0689 179.8792 -179.7156 0.1615 -0.0367 179.8404 0.1173 -179.9057 -179.8299 0.1472 0.0945 -179.9524 -179.7781 0.175 -0.0593 179.9631 179.9637 -0.0139 -0.0463 179.9313 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:9,17,15,16,13,14,5,6,7,8,10,12,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.2,17.1/rA:34O1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s2;s4;s1s10;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.134013 0.000000 4.251359 2.895568 0.000000 3.076456 4.200926 1.349295 0.000000 6.456371 1.467034 2.481892 3.707188 0.000000 6.493178 1.467002 2.482621 3.718058 2.406386 0.000000 5.172447 2.469596 1.464548 2.375069 1.531093 2.858589 0.000000 5.217733 2.470727 1.465859 2.391902 2.859587 1.531292 2.422652 0.000000 8.431935 1.461734 4.258905 5.595202 2.410285 2.410378 3.772557 3.773448 0.000000 2.313380 5.005057 2.190031 1.286635 4.596736 4.221695 3.458043 2.936616 6.305054 0.000000 1.221935 6.441321 3.581994 2.384419 5.982111 5.670297 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13249 0.85916 0.97751 0.85041 1.33080 1.09863 0.95907 0.41774 0.20107 0.34039 1.15939 0.83088 0.83615 0.72534 0.90508 0.97786 1.13977 0.04867 0.11435 0.31154 1.15919 0.83100 0.82843 0.71507 0.88947 0.99301 1.18676 0.02683 0.15231 0.32034 1.15985 0.83019 0.90089 0.77893 0.87043 0.87802 1.14921 -0.06747 0.23883 0.21438 1.17429 0.81417 0.73330 0.61377 0.90486 0.80700 0.94276 0.12030 0.07909 0.19629 1.17429 0.81416 0.73341 0.61083 0.83863 0.93758 0.87752 0.03586 0.19961 0.15729 1.17428 0.81415 0.73594 0.59721 0.83101 0.94128 0.88473 0.06695 0.18850 0.14289 1.17428 0.81413 0.73538 0.61647 0.91593 0.79132 0.94782 0.12649 0.07934 0.18614 1.17424 0.81429 0.73650 0.67284 0.82517 0.94813 0.92885 0.10797 0.21926 0.20443 1.17436 0.81389 0.77235 0.48196 0.91468 0.77800 0.91691 0.06471 0.23790 0.18384 1.17453 0.81365 0.79681 0.34050 0.94048 0.88501 0.68424 0.11645 0.05655 0.15322 1.17430 0.81380 0.75973 0.39918 0.92462 0.92790 0.79594 -0.10314 -0.22382 0.21960 1.17435 0.81391 0.75574 0.55148 0.94996 0.93343 0.75253 0.16019 0.02017 0.22023 1.17435 0.81398 0.75571 0.53490 0.92401 0.96750 0.74256 0.06028 0.18555 0.20206 1.17437 0.81410 0.75627 0.50613 0.91914 0.94745 0.76124 -0.02379 0.15604 0.23282 1.17438 0.81410 0.75603 0.52030 0.94554 0.92218 0.75805 0.15426 -0.04640 0.23489 1.17441 0.81410 0.75997 0.51323 0.93252 0.93765 0.74687 0.06659 0.05702 0.22864 0.51827 0.26174 0.51807 0.28669 0.51789 0.28924 0.51848 0.26676 0.51665 0.25556 0.51658 0.27142 0.51696 0.26601 0.52083 0.26776 0.51780 0.28943 0.51657 0.25362 0.51679 0.25585 0.50799 0.25161 0.51982 0.23647 0.51432 0.20340 0.52011 0.24389 0.51992 0.24091 0.51981 0.24070 0.8468 3.8752 -1.4192 4.2129 -79.2454 -104.1324 -103.4894 -7.9062 -4.4018 -2.7397 16.3770 -8.5100 -7.8670 -7.9062 -4.4018 -2.7397 -72.5637 30.1535 -2.3955 -11.0567 2.8971 6.9497 -6.9271 -9.1306 5.5183 -12.7816 -6296.0407 -1044.3227 -273.0206 -78.2559 -84.0940 -87.4238 -5.2894 29.7603 14.2735 -1297.7209 -1303.4556 -225.5645 -32.4175 -17.9876 -3.3772 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 0 214.15859999999992 AuxInfo=1/0/N:9,17,15,16,13,14,5,6,7,8,10,12,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.2,17.1/rA:34O1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s2;s4;s1s10;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.383587 0.000000 4.687533 2.863440 0.000000 3.583551 4.217961 1.358881 0.000000 7.143758 1.481419 2.482161 3.664214 0.000000 6.437672 1.479273 2.480764 3.749432 2.426220 0.000000 5.950411 2.470936 1.477851 2.393190 1.537045 2.899730 0.000000 5.035920 2.491931 1.482790 2.522200 2.920794 1.541081 2.514784 0.000000 8.755665 1.476508 4.289874 5.637148 2.463467 2.457752 3.804523 3.817964 0.000000 2.340472 5.108164 2.349711 1.329507 4.810999 4.320078 3.633949 2.918370 6.510911 0.000000 1.282896 6.555337 3.734639 2.486252 6.132776 5.785869 4.867715 4.395153 7.958828 1.479340 0.000000 2.411973 7.313363 4.458770 3.100639 6.613487 6.765821 5.265082 5.450688 8.716713 2.650853 1.508780 0.000000 3.730560 6.962399 4.250494 2.994099 6.028527 6.687777 4.672561 5.514832 8.329520 3.168751 2.597040 1.422302 0.000000 2.775716 8.720921 5.861204 4.505545 8.031215 8.113656 6.686909 6.776627 10.120810 3.889967 2.493423 1.423744 2.449913 0.000000 4.868228 8.109096 5.525634 4.342391 7.038557 7.962292 5.727603 6.857619 9.429585 4.578907 3.874089 2.457355 1.412294 2.819166 0.000000 4.183579 9.658118 6.840560 5.493665 8.811957 9.189611 7.460360 7.905663 11.040486 5.104144 3.806862 2.462781 2.831316 1.408181 2.446316 0.000000 5.056255 9.391048 6.703233 5.431591 8.379164 9.127401 7.052394 7.945105 10.733202 5.387639 4.351837 2.845854 2.453993 2.445759 1.414012 1.415994 0.000000 8.059895 2.116916 3.424362 4.506706 1.105156 3.382630 2.163356 3.920932 2.654803 5.727057 6.990636 7.329650 6.586272 8.741715 7.456550 9.412116 8.843461 0.000000 7.204925 2.162150 2.807807 3.841875 1.120382 2.710820 2.183015 3.330174 2.807852 4.949043 6.197378 6.626582 6.038414 8.007653 7.005130 8.756795 8.318303 1.800118 0.000000 6.486922 2.159395 2.813259 3.933519 2.712420 1.120790 3.324910 2.177400 2.797735 4.463241 5.849571 6.791682 6.726175 8.101020 7.970738 9.157553 9.104453 3.718047 2.513044 0.000000 6.949251 2.115050 3.421916 4.625920 3.383212 1.105394 3.895644 2.163265 2.647143 5.000390 6.455552 7.566155 7.610677 8.871802 8.924515 10.018575 10.046598 4.213353 3.718445 1.798256 0.000000 5.977421 3.434765 2.090648 2.455922 2.192450 3.861275 1.101909 3.421334 4.641094 3.785413 4.779079 4.863922 4.029377 6.253031 4.919519 6.858810 6.293849 2.562022 2.478496 4.079529 4.909584 0.000000 6.272239 2.761848 2.126482 2.904688 2.168502 3.369875 1.110400 2.871368 4.076558 4.034106 5.226585 5.617040 5.026457 7.012175 6.038267 7.767776 7.349563 2.440432 3.092751 4.060120 4.183832 1.797956 0.000000 5.267542 2.827260 2.132960 3.007723 3.435002 2.187906 2.896313 1.110587 4.135099 3.294629 4.703631 5.781168 5.879191 7.074565 7.211685 8.213323 8.277348 4.262334 4.102135 3.097234 2.446214 3.873660 2.817047 0.000000 4.426115 3.428347 2.122589 2.711530 3.861567 2.163869 3.435474 1.103476 4.613779 2.622865 4.008843 5.251199 5.573946 6.470701 6.965525 7.699697 7.917930 4.916653 4.051481 2.419493 2.530913 4.191123 3.880338 1.796563 0.000000 8.982736 2.177975 4.639422 5.928253 2.805020 2.792730 4.249896 4.250954 1.118862 6.785023 8.192781 8.923731 8.535541 10.303662 9.607476 11.204187 10.893546 3.072645 2.689192 2.669968 3.055023 4.942097 4.755923 4.796332 4.888355 0.000000 9.479814 2.119163 4.867198 6.183888 2.699953 3.407372 4.067713 4.603319 1.104351 7.178878 8.599162 9.232508 8.703247 10.652909 9.707108 11.484305 11.059618 2.415832 3.165013 3.802349 3.653450 4.799626 4.180929 4.805214 5.507207 1.799593 0.000000 9.100852 2.120516 4.868143 6.222698 3.412628 2.701642 4.582977 4.082304 1.104434 6.946360 8.421476 9.314725 9.052244 10.700138 10.220504 11.701596 11.488787 3.657117 3.815170 3.165179 2.415337 5.521885 4.728184 4.231459 4.776780 1.799516 1.786284 0.000000 2.443124 5.071546 2.674532 2.149937 5.089766 4.046945 4.105040 2.636220 6.413217 1.102396 2.145060 3.560137 4.245668 4.635151 5.649063 5.946410 6.375580 6.078570 5.260614 4.227375 4.515835 4.497008 4.454718 2.935224 2.014267 6.702889 7.189636 6.684959 0.000000 4.092660 5.952758 3.351520 2.243235 4.967364 5.798596 3.613281 4.717996 7.305115 2.845613 2.826993 2.173468 1.091674 3.436798 2.182060 3.922960 3.446178 5.497513 5.021056 5.878762 6.763978 2.939008 4.001549 5.108792 4.938741 7.534637 7.638521 8.059592 3.943647 0.000000 2.372974 9.156306 6.307444 4.988622 8.612213 8.401103 7.298675 7.026060 10.554137 4.112342 2.633287 2.162784 3.430343 1.095108 3.913954 2.188700 3.448119 9.399359 8.593566 8.382176 9.060317 6.991156 7.617056 7.289566 6.570890 10.736248 11.165186 11.047412 4.629747 4.324269 0.000000 5.848924 8.126665 5.773798 4.752402 6.929275 8.169577 5.697709 7.193430 9.378278 5.246463 4.766324 3.448168 2.174340 3.915358 1.096192 3.439900 2.177957 7.196879 6.892901 8.186012 9.181555 4.764316 5.983778 7.553608 7.442704 9.550155 9.540918 10.239418 6.344789 2.512179 5.010116 0.000000 4.813924 10.719607 7.886902 6.533371 9.896197 10.203264 8.546712 8.899583 12.103916 6.044622 4.666939 3.453498 3.927143 2.173556 3.440746 1.095829 2.181826 10.506507 9.825680 10.153355 11.003631 7.954223 8.843770 9.190972 8.630543 12.256024 12.566300 12.747234 6.808168 5.018779 2.526233 4.347184 0.000000 6.123620 10.288934 7.674192 6.440209 9.203730 10.103155 7.907023 8.961370 11.602033 6.466735 5.447804 3.942082 3.446671 3.439614 2.181866 2.183319 1.096229 9.588274 9.123342 10.067793 11.048491 7.075522 8.183675 9.292014 8.974140 11.747535 11.869746 12.398067 7.466080 4.352558 4.358529 2.510831 2.515789 0.000000 1.2076624 0.1824594 0.1604353 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= 196 196 197 197 197 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8056 LenP2D= 26089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -743.702775443756 -743.784047209948 -0.081271766192 -743.835355383730 -0.051308173782 -743.191357138488 0.643998245242 -743.911264341156 -0.719907202668 -743.952349261647 -0.041084920491 -743.964481246971 -0.012131985324 -743.965389954034 -0.000908707063 -743.965458596863 -0.000068642829 -743.965471571207 -0.000012974344 -743.965360325273 0.000111245934 -743.965359997365 0.000000327908 -743.965360603203 -0.000000605838 -743.965360675245 -0.000000072042 -743.965360699265 -0.000000024020 -743.965360700615 -0.000000001350 -743.965360700641 -0.000000000026 -743.965360700611 0.000000000030 -743.965360700617 -0.000000000006 -743.965360701 19 7.415646546093e+02 -4.019072551004e+03 1.390342066568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33173641e-01 1.52463955e+00 -5.58350483e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019603529 -0.065053708 -0.003408193 0.002704553 0.004781886 0.005548082 0.071687222 0.010300697 -0.020176856 -0.028142011 -0.023320475 0.020721884 -0.008454329 0.001444762 0.006897803 -0.006705912 0.002079916 0.007579059 -0.000555936 -0.004301128 0.008989117 0.000725744 0.007630573 -0.009872857 0.003649494 0.006822163 0.007949211 -0.029911699 0.011393642 -0.016568083 0.010730127 0.038218446 0.004340058 0.025539845 -0.020080803 -0.006647949 0.003055892 0.025541444 0.000384893 -0.026239998 -0.006101620 0.003636620 0.004057292 0.012580913 -0.000059099 -0.010762612 -0.006941168 0.001341710 -0.008293180 0.010352128 0.002326074 0.003875738 -0.000444013 0.004316511 0.000432237 -0.008141392 -0.011714497 -0.000589736 -0.006724883 -0.012656104 0.001764271 0.006200407 0.000686053 -0.003271696 -0.004284032 -0.001045896 0.001638007 0.004747196 0.010559664 0.001144418 0.007149006 0.010339400 -0.004275613 -0.000655812 -0.004409443 0.004162571 -0.006214820 -0.013043596 0.003359104 -0.003219121 0.004150208 -0.000399150 0.006181739 -0.001530430 0.006833670 0.000244464 0.000575600 0.007333343 -0.002712915 -0.000543578 0.003918282 -0.006936921 -0.001144306 0.001284134 0.006334094 0.000333907 -0.006106315 -0.001617949 0.000972614 -0.004584225 0.004747286 0.001172418 0.071687222 0.014032717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.017283064700 -744.017446153068 -0.000163088368 -744.017446180867 -0.000000027799 -744.017446070313 0.000000110553 -744.017439398312 0.000006672002 -744.017439033229 0.000000365083 -744.017439487127 -0.000000453898 -744.017439675786 -0.000000188659 -744.017439714178 -0.000000038392 -744.017439720126 -0.000000005948 -744.017439720244 -0.000000000118 -744.017439720295 -0.000000000051 -744.017439720284 0.000000000011 -744.017439720 13 7.403285356525e+02 -3.980359974341e+03 1.371787609352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.731397 -14.068692 -14.049893 -14.009103 -9.973609 -9.950402 -9.944641 -9.942383 -9.938675 -9.927140 -9.925996 -9.908469 -9.905622 -9.901623 -9.900988 -9.897539 -9.896708 -0.951416 -0.923227 -0.863479 -0.785785 -0.769040 -0.721439 -0.686857 -0.672216 -0.667107 -0.624695 -0.608532 -0.576528 -0.552219 -0.536583 -0.516090 -0.496730 -0.484395 -0.451519 -0.441418 -0.435793 -0.432520 -0.426930 -0.413736 -0.405409 -0.390603 -0.379213 -0.369142 -0.365910 -0.363073 -0.351540 -0.350553 -0.342272 -0.332877 -0.328050 -0.322967 -0.318847 -0.306604 -0.299475 -0.290711 -0.231843 -0.221706 -0.218698 -0.197074 -0.188862 -0.182935 -0.095565 -0.037815 -0.030396 0.036123 0.050480 0.069658 0.071644 0.092519 0.097302 0.107044 0.111297 0.116725 0.118692 0.123187 0.127589 0.134103 0.139021 0.144052 0.145271 0.154282 0.154857 0.163426 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22.599381 22.646590 22.655661 22.690524 22.696195 22.784884 31.403975 31.506360 31.548046 41.571085 29.117551 22.047721 22.046395 22.049644 15.955994 15.957144 15.957137 15.957756 15.957722 15.953183 15.957633 15.954299 15.956136 15.955633 15.955749 15.954110 15.954506 2.000867 2.573013 1.738519 1.909856 1.519233 1.473108 1.653857 1.629235 1.626366 1.625541 1.521653 1.655035 1.532928 1.477787 1.520155 1.389214 1.190800 1.275415 1.184315 1.092168 1.272697 1.409196 1.128973 1.368088 1.419581 1.165748 1.278185 1.163668 1.230152 1.240251 1.269544 2.052617 1.156836 1.460213 1.398803 1.260329 1.503542 1.458312 1.453004 1.924291 1.192628 1.291187 1.752454 2.377596 1.658995 1.964442 1.582659 1.386800 1.778580 1.672660 1.188548 1.362900 1.278728 1.332412 1.345262 1.430435 1.395724 1.589089 1.414332 1.526470 1.239553 1.364399 1.247598 1.323688 1.257981 1.337579 1.354183 1.354671 1.326140 1.228586 1.220844 1.392323 1.517857 1.276390 1.492280 1.633124 1.257545 1.196431 1.739090 1.748508 1.352052 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PT4014.600S Tue May 2 22:55:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.167281 -0.049048 -0.102423 0.046743 -0.385827 -0.379172 -0.376912 -0.387290 -0.631696 -0.338602 0.038556 0.311890 -0.331988 -0.360912 -0.243763 -0.233334 -0.231008 0.219985 0.195236 0.192864 0.214758 0.227796 0.212002 0.217030 0.211409 0.192775 0.229811 0.227356 0.240405 0.243704 0.282279 0.235995 0.239178 0.239483 0.00000 -9.95040 -9.94464 -9.94238 -9.93867 -9.92714 -9.92600 -9.90847 -9.90562 -9.90162 -9.90099 -9.89754 -9.89671 -0.95142 -0.92323 -0.86348 -0.78578 -0.76904 -0.72144 -0.68686 -0.67222 -0.66711 -0.62469 -0.60853 -0.57653 -0.55222 -0.53658 -0.51609 -0.49673 -0.48439 -0.45152 -0.44142 -0.43579 -0.43252 -0.42693 -0.41374 -0.40541 -0.39060 -0.37921 -0.36914 -0.36591 -0.36307 -0.35154 -0.35055 -0.34227 -0.33288 -0.32805 -0.32297 -0.31885 -0.30660 -0.29947 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73140 -14.06869 -14.04989 -14.00910 -9.97361 -9.95040 -9.94464 -9.94238 -9.93867 -9.92714 -9.92600 -9.90847 -9.90562 -9.90162 -9.90099 -9.89754 -9.89671 -0.95142 -0.92323 -0.86348 -0.78578 -0.76904 -0.72144 -0.68686 -0.67222 -0.66711 -0.62469 -0.60853 -0.57653 -0.55222 -0.53658 -0.51609 -0.49673 -0.48439 -0.45152 -0.44142 -0.43579 -0.43252 -0.42693 -0.41374 -0.40541 -0.39060 -0.37921 -0.36914 -0.36591 -0.36307 -0.35154 -0.35055 -0.34227 -0.33288 -0.32805 -0.32297 -0.31885 -0.30660 -0.29947 -0.29071 -0.23184 -0.22171 -0.21870 -0.19707 -0.18886 -0.18293 -0.09557 -0.03781 -0.03040 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13255 0.85916 0.97419 0.87295 1.30161 0.97435 1.08331 0.42836 0.36163 0.26797 1.15941 0.83091 0.83386 0.73247 0.89700 1.18836 0.92437 0.05730 0.37334 0.07653 1.15926 0.83107 0.82926 0.70884 0.89215 1.15723 0.98604 0.06297 0.35308 0.12190 1.15987 0.83015 0.89744 0.76435 0.87625 0.85302 1.14876 -0.04552 0.26786 0.22793 1.17433 0.81420 0.73226 0.62456 0.85673 0.93547 0.84258 0.05649 0.21996 0.10520 1.17433 0.81419 0.73121 0.63431 0.87641 0.88560 0.87153 0.07694 0.18099 0.12599 1.17431 0.81417 0.73730 0.61615 0.90050 0.90636 0.83317 0.08941 0.15898 0.12016 1.17428 0.81421 0.73324 0.63705 0.85910 0.95491 0.83413 0.04280 0.20067 0.10548 1.17429 0.81434 0.73469 0.68615 0.79862 0.93193 0.94634 0.09092 0.21097 0.22638 1.17433 0.81406 0.75646 0.54251 0.89770 0.82779 0.88922 0.05505 0.25569 0.15064 1.17460 0.81376 0.78680 0.40445 0.91262 0.70161 0.86107 0.03900 0.17411 0.05067 1.17439 0.81389 0.75536 0.45564 0.90689 0.79071 0.89780 -0.10747 0.19850 -0.15022 1.17440 0.81396 0.75584 0.56911 0.96581 0.74361 0.89644 0.16833 0.21966 0.01926 1.17441 0.81402 0.75577 0.55705 0.91087 0.74509 0.94593 0.06141 0.21904 0.16057 1.17441 0.81412 0.75321 0.52730 0.91116 0.77143 0.92404 -0.03082 0.24448 0.15303 1.17441 0.81415 0.75392 0.53306 0.93747 0.76852 0.90188 0.15130 0.23033 -0.02958 1.17444 0.81414 0.75862 0.52850 0.92318 0.75407 0.91648 0.05969 0.22277 0.07839 0.51420 0.26808 0.50902 0.29447 0.50896 0.29514 0.51405 0.26470 0.51059 0.25707 0.51086 0.26278 0.50854 0.25214 0.51291 0.26581 0.50880 0.29804 0.51266 0.25979 0.51269 0.25942 0.51000 0.26767 0.51089 0.20289 0.50947 0.21242 0.51639 0.26153 0.51609 0.25671 0.51613 0.25699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.256063 -0.073560 -0.101810 0.019891 -0.361788 -0.371480 -0.350512 -0.355860 -0.614609 -0.363445 0.081306 0.264522 -0.326428 -0.344155 -0.242342 -0.235456 -0.230294 0.217715 0.196511 0.195902 0.221252 0.232339 0.226362 0.239321 0.221275 0.193160 0.227543 0.227894 0.222322 0.286222 0.278104 0.222081 0.227201 0.226879 0.00000 2.21872582e+00 2.28853303e-01 1.11316557e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6394 0.5817 2.8294 6.3362 -82.5237 -105.2257 -102.0884 -2.2879 -10.4831 1.4048 14.0889 -8.6131 -5.4758 -2.2879 -10.4831 1.4048 -5.2996 -66.2234 83.7474 -2.6893 -33.2163 42.6007 21.1073 -6.9988 16.9480 5.8699 -6592.3609 -272.3210 -1187.1239 -161.7065 105.3628 -169.5803 -96.0900 59.8470 -94.5722 -1382.0311 -1369.1866 -239.1373 13.7048 87.6062 -73.9697 0 -744.0174397 4.705E-9 1.662E-5 10.474739,-6.4036348,-4.0711042,-1.7010143,-7.7939337,1.0444471 C01 [X(C13H17N3O1)] 2.2187258 0.2288533 1.1131656 @ 0.000004607 0.000011704 0.000010303 -0.000003131 0.000012242 -0.000005936 0.000084818 0.000042309 -0.000007719 -0.000029888 0.000006330 0.000021355 0.000007837 -0.000003084 0.000020038 -0.000000069 -0.000018781 -0.000011032 -0.000039640 -0.000040395 -0.000053930 -0.000051488 0.000006315 0.000043510 0.000008812 -0.000005518 0.000002855 -0.000014833 0.000010999 -0.000035070 0.000018153 -0.000043410 -0.000005109 -0.000004405 0.000020047 0.000014764 -0.000001698 -0.000007332 -0.000000061 -0.000000274 0.000000417 0.000001632 -0.000002660 -0.000004406 -0.000000551 0.000003015 -0.000003166 0.000001320 0.000007329 0.000000888 0.000004002 0.000001623 0.000000818 -0.000003567 0.000001461 0.000006671 -0.000005041 0.000003101 0.000009940 -0.000003667 -0.000003504 0.000003582 -0.000000372 0.000005736 0.000001377 0.000006222 -0.000001951 -0.000001410 0.000010259 0.000003250 -0.000005493 -0.000011945 -0.000004410 -0.000003219 0.000000588 -0.000001705 0.000005713 -0.000005916 0.000000941 0.000000552 -0.000004495 -0.000000149 0.000002421 -0.000001962 0.000002654 -0.000000417 0.000005530 0.000001635 0.000000778 -0.000001007 -0.000000226 0.000000495 0.000005881 0.000001052 -0.000000607 0.000000761 0.000001322 0.000000166 0.000005269 0.000002684 -0.000006526 0.000003092 214.15859999999992 AuxInfo=1/0/N:9,17,15,16,13,14,5,6,7,8,10,12,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.2,17.1/rA:34O1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s2;s4;s1s10;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000033079 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:9,17,15,16,13,14,5,6,7,8,10,12,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.2,17.1/rA:34O1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s2;s4;s1s10;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30273.inp" -scrdir="/scratch/" chk=000033079-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000348 0.000077 0.117097 0.029696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.905161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.2263600373 204 476 204 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.15859999999992 AuxInfo=1/0/N:9,17,15,16,13,14,5,6,7,8,10,12,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.2,17.1/rA:34O1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s2;s4;s1s10;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.383587 0.000000 4.687533 2.863440 0.000000 3.583551 4.217962 1.358882 0.000000 7.143758 1.481419 2.482161 3.664214 0.000000 6.437672 1.479273 2.480764 3.749432 2.426219 0.000000 5.950411 2.470936 1.477851 2.393190 1.537044 2.899730 0.000000 5.035920 2.491932 1.482789 2.522200 2.920793 1.541082 2.514785 0.000000 8.755666 1.476508 4.289874 5.637149 2.463467 2.457752 3.804524 3.817965 0.000000 2.340472 5.108165 2.349711 1.329507 4.810998 4.320079 3.633949 2.918370 6.510912 0.000000 1.282896 6.555336 3.734639 2.486252 6.132775 5.785869 4.867716 4.395152 7.958828 1.479340 0.000000 2.411973 7.313363 4.458770 3.100639 6.613487 6.765822 5.265083 5.450688 8.716714 2.650853 1.508781 0.000000 3.730560 6.962399 4.250494 2.994099 6.028527 6.687777 4.672561 5.514832 8.329520 3.168750 2.597041 1.422302 0.000000 2.775717 8.720921 5.861204 4.505545 8.031215 8.113656 6.686910 6.776627 10.120811 3.889967 2.493424 1.423744 2.449913 0.000000 4.868228 8.109096 5.525634 4.342391 7.038557 7.962293 5.727603 6.857619 9.429586 4.578906 3.874090 2.457355 1.412294 2.819166 0.000000 4.183580 9.658119 6.840561 5.493665 8.811957 9.189612 7.460361 7.905663 11.040486 5.104144 3.806863 2.462781 2.831316 1.408180 2.446316 0.000000 5.056256 9.391048 6.703233 5.431591 8.379163 9.127401 7.052394 7.945104 10.733202 5.387639 4.351838 2.845854 2.453993 2.445759 1.414011 1.415994 0.000000 8.059895 2.116915 3.424362 4.506706 1.105156 3.382629 2.163356 3.920932 2.654802 5.727056 6.990635 7.329650 6.586272 8.741715 7.456551 9.412116 8.843461 0.000000 7.204925 2.162151 2.807807 3.841875 1.120382 2.710820 2.183015 3.330174 2.807852 4.949043 6.197377 6.626582 6.038413 8.007653 7.005131 8.756796 8.318303 1.800117 0.000000 6.486922 2.159395 2.813259 3.933519 2.712420 1.120790 3.324911 2.177401 2.797735 4.463241 5.849571 6.791683 6.726175 8.101021 7.970738 9.157554 9.104453 3.718046 2.513044 0.000000 6.949251 2.115050 3.421915 4.625920 3.383211 1.105394 3.895643 2.163265 2.647143 5.000390 6.455551 7.566154 7.610676 8.871802 8.924515 10.018575 10.046597 4.213352 3.718446 1.798256 0.000000 5.977421 3.434764 2.090648 2.455922 2.192450 3.861275 1.101909 3.421334 4.641094 3.785413 4.779079 4.863922 4.029377 6.253031 4.919520 6.858811 6.293849 2.562022 2.478495 4.079529 4.909583 0.000000 6.272239 2.761847 2.126482 2.904688 2.168502 3.369875 1.110399 2.871367 4.076558 4.034105 5.226585 5.617040 5.026456 7.012175 6.038267 7.767777 7.349563 2.440432 3.092750 4.060120 4.183831 1.797955 0.000000 5.267541 2.827261 2.132960 3.007723 3.435002 2.187907 2.896314 1.110586 4.135100 3.294629 4.703630 5.781167 5.879190 7.074565 7.211685 8.213323 8.277348 4.262335 4.102135 3.097235 2.446214 3.873660 2.817047 0.000000 4.426114 3.428347 2.122589 2.711530 3.861567 2.163870 3.435475 1.103476 4.613780 2.622866 4.008843 5.251199 5.573946 6.470702 6.965526 7.699697 7.917930 4.916653 4.051482 2.419493 2.530912 4.191123 3.880338 1.796563 0.000000 8.982736 2.177975 4.639422 5.928254 2.805021 2.792729 4.249896 4.250954 1.118861 6.785023 8.192781 8.923731 8.535541 10.303662 9.607477 11.204188 10.893546 3.072645 2.689193 2.669968 3.055024 4.942097 4.755923 4.796332 4.888356 0.000000 9.479814 2.119162 4.867197 6.183887 2.699953 3.407371 4.067712 4.603319 1.104350 7.178878 8.599161 9.232507 8.703246 10.652909 9.707108 11.484305 11.059618 2.415831 3.165013 3.802349 3.653450 4.799625 4.180929 4.805214 5.507207 1.799593 0.000000 9.100852 2.120516 4.868143 6.222699 3.412628 2.701642 4.582977 4.082305 1.104434 6.946360 8.421475 9.314725 9.052244 10.700138 10.220505 11.701597 11.488787 3.657116 3.815170 3.165180 2.415337 5.521884 4.728183 4.231459 4.776781 1.799516 1.786284 0.000000 2.443124 5.071546 2.674532 2.149936 5.089765 4.046945 4.105040 2.636219 6.413217 1.102396 2.145060 3.560137 4.245668 4.635152 5.649063 5.946410 6.375580 6.078570 5.260614 4.227375 4.515834 4.497008 4.454717 2.935224 2.014267 6.702888 7.189635 6.684959 0.000000 4.092660 5.952758 3.351520 2.243234 4.967364 5.798596 3.613281 4.717996 7.305116 2.845612 2.826993 2.173468 1.091674 3.436798 2.182060 3.922960 3.446178 5.497513 5.021056 5.878762 6.763978 2.939008 4.001549 5.108792 4.938742 7.534637 7.638521 8.059592 3.943647 0.000000 2.372975 9.156306 6.307444 4.988622 8.612212 8.401103 7.298675 7.026060 10.554137 4.112342 2.633288 2.162784 3.430342 1.095108 3.913953 2.188700 3.448118 9.399359 8.593566 8.382176 9.060317 6.991156 7.617056 7.289565 6.570890 10.736249 11.165186 11.047412 4.629748 4.324269 0.000000 5.848925 8.126665 5.773798 4.752402 6.929275 8.169578 5.697709 7.193430 9.378279 5.246463 4.766324 3.448168 2.174341 3.915358 1.096193 3.439900 2.177957 7.196879 6.892902 8.186013 9.181555 4.764317 5.983778 7.553608 7.442705 9.550156 9.540917 10.239419 6.344789 2.512179 5.010116 0.000000 4.813924 10.719608 7.886902 6.533371 9.896197 10.203265 8.546712 8.899583 12.103917 6.044622 4.666940 3.453498 3.927143 2.173556 3.440746 1.095829 2.181827 10.506508 9.825680 10.153356 11.003630 7.954224 8.843770 9.190972 8.630544 12.256025 12.566300 12.747235 6.808169 5.018779 2.526233 4.347184 0.000000 6.123621 10.288934 7.674192 6.440209 9.203730 10.103155 7.907023 8.961369 11.602033 6.466735 5.447805 3.942082 3.446671 3.439614 2.181866 2.183319 1.096229 9.588274 9.123341 10.067793 11.048490 7.075523 8.183675 9.292013 8.974140 11.747536 11.869745 12.398067 7.466080 4.352557 4.358529 2.510830 2.515790 0.000000 C13H17N3O 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 0 214.15859999999992 AuxInfo=1/0/N:9,17,15,16,13,14,5,6,7,8,10,12,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.2,17.1/rA:34O1NNN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3s5;s3s6;s2;s4;s1s10;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2076623 0.1824594 0.1604353 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= 9316 NPrTT= 47379 LenC2= 8056 LenP2D= 26089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -743.718325068050 -743.166687591888 0.551637476162 -743.735563289764 -0.568875697876 -743.973690731576 -0.238127441812 -743.987058187214 -0.013367455638 -744.015347623200 -0.028289435986 -744.016981015361 -0.001633392161 -744.017276048348 -0.000295032987 -744.017327830091 -0.000051781744 -744.017333376048 -0.000005545957 -744.017409809816 -0.000076433768 -744.017406197551 0.000003612265 -744.017410316634 -0.000004119083 -744.017410420919 -0.000000104285 -744.017410487971 -0.000000067052 -744.017410497212 -0.000000009240 -744.017410497427 -0.000000000215 -744.017410497460 -0.000000000033 -744.017410497464 -0.000000000004 -744.017410497 19 7.403286330863e+02 -3.980359997205e+03 1.371787593584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942045. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 6.81D+02 1.84D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 2.72D+02 2.55D+00. 102 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 6.46D-01 9.62D-02. 102 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 1.91D-04 1.34D-03. 61 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 4.59D-08 2.53D-05. 8 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 5.54D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.38D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.922 5.524 175.566 5.586 1.995 88.828 469.925 69.026 401.636 17.983 7.699 144.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1990.700S Tue May 2 23:04:18 2017 -18.73140 -14.06870 -14.04991 -14.00908 -9.97362 -9.95040 -9.94462 -9.94238 -9.93866 -9.92716 -9.92599 -9.90847 -9.90562 -9.90162 -9.90099 -9.89754 -9.89671 -0.95142 -0.92323 -0.86347 -0.78579 -0.76905 -0.72144 -0.68686 -0.67221 -0.66711 -0.62470 -0.60853 -0.57653 -0.55222 -0.53658 -0.51609 -0.49673 -0.48440 -0.45152 -0.44142 -0.43578 -0.43252 -0.42692 -0.41373 -0.40541 -0.39060 -0.37921 -0.36914 -0.36591 -0.36307 -0.35154 -0.35055 -0.34228 -0.33287 -0.32805 -0.32296 -0.31885 -0.30661 -0.29948 -0.29071 -0.23185 -0.22171 -0.21870 -0.19708 -0.18887 -0.18293 -0.09557 -0.03782 -0.03040 0.03612 0.05049 0.06966 0.07165 0.09253 0.09730 0.10705 0.11129 0.11673 0.11869 0.12319 0.12759 0.13410 0.13903 0.14405 0.14528 0.15428 0.15487 0.16344 0.16768 0.17634 0.17919 0.19222 0.20113 0.20356 0.21194 0.21484 0.21543 0.22146 0.22489 0.23279 0.25051 0.26183 0.26572 0.27145 0.28236 0.28708 0.29706 0.30699 0.30922 0.31264 0.32371 0.33007 0.33805 0.33977 0.34832 0.35489 0.36433 0.36508 0.37085 0.37460 0.38632 0.38925 0.39407 0.40508 0.41034 0.41752 0.42222 0.43022 0.43534 0.44752 0.45119 0.47190 0.47738 0.48910 0.49846 0.51570 0.53322 0.53754 0.54688 0.57997 0.58612 0.60093 0.61324 0.63510 0.63771 0.67068 0.68178 0.69429 0.72886 0.75016 0.76951 0.78301 0.79089 0.82097 0.82562 0.86107 0.88469 0.88689 0.90249 0.91350 0.92010 0.93606 0.95014 0.96234 0.97756 0.98905 1.00126 1.02124 1.02498 1.04341 1.06765 1.08144 1.08925 1.11963 1.12949 1.13127 1.14414 1.15699 1.19336 1.20053 1.21731 1.23268 1.24308 1.31034 1.37882 1.42075 1.47755 1.48885 1.50672 1.55972 1.70517 22.28782 22.46933 22.49008 22.54286 22.56079 22.56440 22.59229 22.59939 22.64660 22.65566 22.69052 22.69619 22.78488 31.40397 31.50638 31.54803 41.57108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.256066 -0.073476 -0.101849 0.019888 -0.361708 -0.371633 -0.350306 -0.355825 -0.614614 -0.363563 0.081330 0.264602 -0.326322 -0.344267 -0.242328 -0.235445 -0.230329 0.217690 0.196455 0.195936 0.221243 0.232277 0.226280 0.239363 0.221287 0.193154 0.227545 0.227884 0.222349 0.286138 0.278122 0.222090 0.227200 0.226901 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 O N N N C C C C C C C C C C C C C -0.256066 -0.073476 -0.101849 0.019888 0.052437 0.045546 0.108250 0.104824 0.033968 -0.141214 0.081330 0.264602 -0.040185 -0.066145 -0.020237 -0.008245 -0.003428 0.00000 -2.16432105e+00 -1.22582694e+00 1.59368030e-01 2.78922461e+02 5.52407728e+00 1.75566173e+02 5.58619028e+00 1.99543484e+00 8.88277087e+01 -14.3420 -0.0001 0.0003 0.0006 3.6595 4.6362 18.6287 34.1041 41.9985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4073 33.9052 41.8804 61.5114 129.4553 158.4346 162.8706 194.8658 204.9011 221.2136 239.7217 269.3425 312.4507 342.3776 360.0686 385.0346 403.2324 409.4317 444.4625 454.9637 481.6273 552.0458 610.8643 616.7130 650.5851 680.3013 703.8663 738.9209 761.4543 786.1755 797.3808 837.5749 868.3689 895.5971 936.8193 960.6733 989.6962 990.4838 1003.2183 1010.3256 1020.7035 1027.7290 1048.8440 1068.8942 1072.2781 1077.3055 1088.5720 1119.1396 1147.5644 1158.2257 1162.4745 1170.4279 1187.1122 1197.3792 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