Gaussian 09 GINC-KIMIK2072 CBGUSER 000213609 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15739999999988 1 1 AuxInfo=1/0/N:19,17,18,15,16,7,8,10,11,9,14,12,13,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1/rA:35OOO1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4;s4;s4;s1s7;s1s8;s5s9;s2s3s12;s5;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6714.inp" -scrdir="/scratch/" chk=000213609.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213609 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 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 18 19 10 11 6 13 13 7 8 9 6 12 14 30 10 20 21 11 22 23 12 24 25 26 27 28 29 13 15 16 17 31 18 32 19 33 19 34 35 1.4364 1.4383 1.4069 1.4513 1.179 1.4993 1.5004 1.489 1.428 1.3234 1.4556 1.0462 1.5416 1.1135 1.1092 1.54 1.1128 1.1129 1.5041 1.1186 1.1151 1.1043 1.1071 1.1075 1.1043 1.5183 1.4059 1.4031 1.395 1.0912 1.3979 1.0948 1.4026 1.0957 1.399 1.0961 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 6 7 7 8 6 6 12 2 2 5 4 4 4 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 1 1 1 7 7 26 1 1 1 8 8 28 5 5 9 2 2 3 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 13 8 9 9 12 14 14 5 30 30 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 13 13 3 12 12 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 112.3451 108.8066 111.5862 112.3695 112.299 111.4525 118.4293 129.463 106.0035 106.1915 114.7695 108.0834 112.4659 109.3414 109.2367 109.8948 107.8069 108.317 109.1289 112.5461 109.673 109.4393 107.7125 100.9236 114.5278 113.985 109.9223 111.6723 105.8839 110.0087 109.713 102.5761 112.072 111.8328 110.2258 110.1256 102.5161 109.6674 111.843 112.1503 110.1134 129.3538 107.8683 122.41 119.6656 103.3273 136.9454 118.4137 119.2372 122.348 118.1904 121.6703 120.1352 118.2537 121.3426 120.4033 120.4202 119.7562 119.823 120.3656 119.5998 120.0345 120.4218 119.7155 119.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 10 10 10 13 13 6 6 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 14 14 6 6 14 14 6 6 12 12 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 5 5 9 9 5 5 16 16 5 5 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 6 6 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 26 27 8 28 29 5 30 3 12 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 2 30 2 30 9 13 9 13 15 16 15 16 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 5 13 5 13 5 13 2 3 2 3 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 60.9911 -62.739 -179.8815 -60.6376 -179.798 63.2391 -15.8521 -138.3415 -171.7802 10.6095 57.4509 -63.2183 177.0548 -175.3854 63.9454 -55.7815 -57.1862 -176.5378 63.9462 175.612 56.2603 -63.2556 121.8528 -120.1438 2.0164 -111.365 6.6384 128.7986 15.6355 132.4963 -172.7683 -55.9075 164.1903 -8.8587 -6.2268 -179.2759 126.9818 -52.6523 -63.166 117.1999 -57.697 64.6483 -170.9952 64.9666 -172.6881 -48.3316 -176.9513 -54.606 69.7506 56.9996 170.2998 -65.4247 176.0081 -70.6917 53.5838 -66.0348 47.2654 171.541 -105.7166 66.4419 132.9741 -54.8674 15.7623 -172.0792 -1.0766 -178.0344 -174.7127 8.3295 -179.8387 -0.5715 -0.2167 179.0506 179.8429 -0.3924 0.2239 179.9885 0.111 179.8259 -179.168 0.547 -0.1255 179.9878 -179.8924 0.2208 -0.0205 179.8134 -179.7353 0.0987 0.0278 -179.8059 179.9141 0.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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= 10731 NPrTT= 55062 LenC2= 9663 LenP2D= 31448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00524 0.00635 0.00723 0.00893 0.00980 0.01124 0.01382 0.01427 0.01515 0.01593 0.01764 0.02047 0.02075 0.02078 0.02099 0.02100 0.02110 0.02116 0.02244 0.03183 0.04007 0.04374 0.04964 0.05014 0.05111 0.05472 0.05753 0.06172 0.06259 0.06738 0.08132 0.08577 0.08873 0.08969 0.09050 0.09193 0.10691 0.10837 0.11581 0.11848 0.12237 0.13296 0.15904 0.15984 0.15996 0.15998 0.16002 0.16510 0.16948 0.19259 0.21361 0.22000 0.22023 0.22995 0.23507 0.23909 0.24854 0.24906 0.25262 0.25989 0.27304 0.27687 0.28819 0.29749 0.30864 0.31409 0.31716 0.31908 0.32230 0.32285 0.32377 0.32434 0.32694 0.32883 0.32956 0.33209 0.33318 0.34068 0.34120 0.34159 0.34265 0.34670 0.34815 0.36482 0.37703 0.38596 0.38973 0.40028 0.40446 0.41401 0.41780 0.42431 0.45126 0.45463 0.45729 0.47195 0.55465 1.04629 RFO step: Lambda=-1.12378427D-07. 1 2 0.00117087 0.00000061 0.00000088 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.76787 2.77807 2.76946 2.79534 2.32497 2.79849 2.80178 2.74882 2.75715 2.54489 2.71588 1.97175 2.92024 2.09987 2.08910 2.91899 2.08435 2.10015 2.87197 2.08346 2.08677 2.10162 2.08092 2.07950 2.09687 2.78875 2.68086 2.68053 2.66395 2.06976 2.66388 2.06889 2.67557 2.06742 2.67620 2.06735 2.06769 1.93159 1.87947 2.02558 2.09865 2.11942 1.94462 2.04761 2.28689 1.82898 1.86308 1.91606 1.92313 1.90302 1.91975 1.90225 1.92880 1.88625 1.91982 1.91312 1.90238 1.92150 1.90477 1.90199 1.77004 1.94727 1.96928 1.92549 1.95725 1.89312 1.92673 1.92463 1.84803 1.92140 1.93071 1.91115 1.92991 1.84737 1.92271 1.92938 1.92368 1.90941 2.22723 1.90533 2.12304 2.12626 1.83935 2.31757 2.07602 2.07830 2.12862 2.06905 2.10908 2.10369 2.06790 2.10346 2.11160 2.09996 2.08631 2.09667 2.10112 2.08593 2.09608 2.09956 2.09145 2.09214 1.07066 -1.05633 -3.12221 -1.07095 3.12219 1.05974 -0.17968 -2.21167 -3.05763 0.08003 0.86309 -1.22396 2.99373 -2.57257 1.62357 -0.44193 -0.86013 -2.97522 1.22762 2.57931 0.46422 -1.61613 1.56441 -2.66906 -0.53255 -1.88730 0.16242 2.29893 0.22821 2.22332 -2.99948 -1.00437 2.70852 -0.18296 -0.33163 3.06008 2.50128 -0.61719 -0.74662 2.41809 -0.93921 1.18969 -2.97889 1.14830 -3.00598 -0.89138 -3.06449 -0.93559 1.17901 0.93410 2.97410 -1.19602 3.04417 -1.19902 0.91404 -1.15219 0.88781 3.00087 -1.75203 1.11138 2.46568 -0.95409 0.35341 -3.06637 0.06104 -3.08511 -2.84817 0.28888 -3.13591 -0.05009 -0.01813 3.06768 3.12395 -0.04031 0.00620 3.12513 0.01573 3.13347 -3.07027 0.04748 0.00820 3.13838 -3.11062 0.01956 -0.00184 3.13119 -3.11944 0.01359 -0.01043 3.13972 -3.14054 0.00961 0.00000 0.00001 0.00000 0.00004 -0.00007 -0.00006 -0.00005 0.00002 -0.00007 0.00006 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00005 -0.00005 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00008 2.76785 2.77807 2.76940 2.79542 2.32493 2.79823 2.80156 2.74886 2.75685 2.54511 2.71588 1.97174 2.92035 2.09985 2.08913 2.91908 2.08437 2.10012 2.87176 2.08350 2.08677 2.10162 2.08092 2.07949 2.09687 2.78879 2.68086 2.68056 2.66397 2.06976 2.66390 2.06889 2.67559 2.06742 2.67622 2.06735 2.06769 1.93173 1.87943 2.02579 2.09879 2.11960 1.94467 2.04774 2.28672 1.82913 1.86317 1.91631 1.92312 1.90313 1.91980 1.90217 1.92886 1.88610 1.91977 1.91318 1.90247 1.92148 1.90477 1.90193 1.77035 1.94715 1.96922 1.92556 1.95730 1.89292 1.92666 1.92468 1.84795 1.92142 1.93080 1.91115 1.92985 1.84726 1.92276 1.92948 1.92370 1.90941 2.22699 1.90529 2.12338 2.12599 1.83935 2.31783 2.07598 2.07835 2.12862 2.06905 2.10909 2.10368 2.06789 2.10346 2.11161 2.09996 2.08631 2.09667 2.10113 2.08594 2.09605 2.09954 2.09147 2.09214 1.07056 -1.05645 -3.12230 -1.07089 3.12223 1.05983 -0.17954 -2.21192 -3.05740 0.08024 0.86308 -1.22394 2.99383 -2.57065 1.62552 -0.43989 -0.86013 -2.97520 1.22763 2.57736 0.46229 -1.61807 1.56348 -2.66980 -0.53369 -1.88619 0.16372 2.29983 0.22769 2.22309 -2.99986 -1.00446 2.70948 -0.18227 -0.33085 3.06059 2.50218 -0.61646 -0.74554 2.41900 -0.93902 1.18990 -2.97861 1.14857 -3.00569 -0.89102 -3.06441 -0.93549 1.17919 0.93396 2.97385 -1.19621 3.04405 -1.19925 0.91388 -1.15240 0.88748 3.00062 -1.75197 1.11167 2.46570 -0.95385 0.35360 -3.06594 0.06047 -3.08570 -2.84888 0.28814 -3.13598 -0.05007 -0.01803 3.06788 3.12388 -0.04025 0.00596 3.12501 0.01581 3.13357 -3.07028 0.04749 0.00839 3.13852 -3.11056 0.01957 -0.00197 3.13118 -3.11959 0.01356 -0.01044 3.13960 -3.14051 0.00953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.004713 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.041994e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 18 19 10 11 6 13 13 7 8 9 6 12 14 30 10 20 21 11 22 23 12 24 25 26 27 28 29 13 15 16 17 31 18 32 19 33 19 34 35 1.4647 1.4701 1.4655 1.4792 1.2303 1.4809 1.4826 1.4546 1.459 1.3467 1.4372 1.0434 1.5453 1.1112 1.1055 1.5447 1.103 1.1113 1.5198 1.1025 1.1043 1.1121 1.1012 1.1004 1.1096 1.4757 1.4186 1.4185 1.4097 1.0953 1.4097 1.0948 1.4158 1.094 1.4162 1.094 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 6 7 7 8 6 6 12 2 2 5 4 4 4 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 1 1 1 7 7 26 1 1 1 8 8 28 5 5 9 2 2 3 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 13 8 9 9 12 14 14 5 30 30 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 13 13 3 12 12 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 110.6717 107.6856 116.057 120.2441 121.434 111.4186 117.3193 131.029 104.793 106.7467 109.7822 110.1872 109.035 109.9935 108.9909 110.5119 108.0739 109.9977 109.6139 108.9985 110.0941 109.1354 108.9762 101.416 111.5702 112.8314 110.3226 112.1422 108.468 110.3938 110.2733 105.8844 110.0883 110.6216 109.5008 110.5755 105.8467 110.1634 110.5456 110.2189 109.4011 127.611 109.1672 121.6413 121.8255 105.387 132.7869 118.947 119.078 121.9612 118.5478 120.8414 120.5328 118.4817 120.5196 120.9856 120.3186 119.5366 120.1306 120.3852 119.515 120.0966 120.296 119.8312 119.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 11 10 10 10 13 13 6 6 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 14 14 6 6 14 14 6 6 12 12 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 5 5 9 9 5 5 16 16 5 5 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 11 6 6 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 26 27 8 28 29 5 30 3 12 10 20 21 10 20 21 11 22 23 11 22 23 12 24 25 12 24 25 2 30 2 30 9 13 9 13 15 16 15 16 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 5 13 5 13 5 13 2 3 2 3 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 61.3445 -60.5233 -178.8896 -61.361 178.8881 60.7189 -10.2951 -126.7194 -175.1894 4.5855 49.4511 -70.1279 171.5279 -147.3974 93.0237 -25.3206 -49.2816 -170.4674 70.3374 147.7835 26.5977 -92.5975 89.6339 -152.9258 -30.5127 -108.1343 9.3059 131.7191 13.0755 127.3866 -171.8574 -57.5463 155.1868 -10.483 -19.0007 175.3295 143.313 -35.3624 -42.7784 138.5462 -53.8127 68.1642 -170.6778 65.793 -172.23 -51.0721 -175.5825 -53.6055 67.5524 53.5202 170.4035 -68.5271 174.4179 -68.6988 52.3705 -66.0154 50.8679 171.9373 -100.3841 63.6771 141.2733 -54.6655 20.2489 -175.6899 3.4971 -176.7635 -163.1878 16.5515 -179.6745 -2.8702 -1.0389 175.7654 178.9889 -2.3094 0.3551 179.0568 0.9011 179.5348 -175.9134 2.7202 0.4698 179.816 -178.2257 1.1206 -0.1055 179.4042 -178.731 0.7788 -0.5975 179.8929 -179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 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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 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 N 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 C 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0.07480 0.34424 0.12701 1.15931 0.83076 0.84542 0.75109 1.04960 0.92105 1.07216 0.16370 0.08409 0.33813 1.15978 0.83035 0.89575 0.80420 0.91662 0.81407 1.16411 0.09603 0.06704 0.37472 1.17435 0.81417 0.73723 0.62965 0.93640 0.84697 0.84582 0.15902 0.13480 0.08924 1.17433 0.81417 0.73531 0.64178 0.76853 0.96218 0.90446 0.02276 0.21203 0.12922 1.17429 0.81414 0.73180 0.70959 0.87544 0.86543 0.91240 0.11691 0.09608 0.16009 1.17437 0.81417 0.74642 0.60437 0.73852 0.98198 0.88541 0.04288 0.21532 0.10657 1.17437 0.81416 0.74601 0.61074 0.94696 0.84461 0.81445 0.16664 0.12397 0.08408 1.17446 0.81391 0.77827 0.35598 0.80371 0.95000 0.77672 -0.00261 -0.04472 0.13154 1.17450 0.81391 0.80453 0.25324 0.85515 0.83941 0.80978 0.06574 0.11252 0.11970 1.17433 0.81406 0.76101 0.33131 0.81156 0.85014 0.93702 0.03311 0.06419 -0.19424 1.17436 0.81405 0.75596 0.53769 0.85514 0.83462 0.94035 0.12798 0.14927 0.18006 1.17436 0.81405 0.75596 0.55204 0.86649 0.85870 0.90173 0.16610 0.19041 0.07727 1.17440 0.81411 0.75989 0.53243 0.84437 0.83959 0.93070 0.10514 0.16725 0.01656 1.17440 0.81411 0.76044 0.53061 0.83492 0.82239 0.95675 0.07377 0.07520 0.13631 1.17443 0.81410 0.76289 0.54603 0.85822 0.83243 0.91207 0.16711 0.14805 -0.00674 0.50696 0.24684 0.51192 0.26550 0.50656 0.23195 0.50697 0.24930 0.50019 0.22086 0.50288 0.22116 0.51380 0.28104 0.51044 0.24699 0.50996 0.24493 0.51362 0.27328 0.47300 0.15638 0.51158 0.21128 0.50739 0.20435 0.50961 0.22122 0.50924 0.22061 0.50945 0.21890 -7.0253 -1.5191 -1.8220 7.4150 -77.6077 -99.6279 -94.9840 1.0873 -4.4836 1.9666 13.1322 -8.8881 -4.2441 1.0873 -4.4836 1.9666 -120.1034 12.6451 54.4606 -58.8926 -16.4086 7.5276 -36.6638 -8.9898 13.9497 22.5842 -4132.1492 -1448.3577 -952.8629 341.8821 -170.4235 -20.1567 296.5150 20.6683 300.5835 -924.3748 -863.1057 -408.3448 139.8729 52.0082 4.6588 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 0 246.15739999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,10,11,9,14,12,13,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1/rA:35OOO1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4;s4;s4;s1s7;s1s8;s5s9;s2s3s12;s5;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550501 0.000000 4.861087 2.370917 0.000000 2.855117 4.051018 3.282353 0.000000 5.442120 2.316990 3.508451 3.261003 0.000000 5.779759 1.465537 3.545820 4.139544 1.459020 0.000000 2.472011 4.714177 4.506009 1.480895 3.639788 4.446664 0.000000 2.478559 4.725643 3.275969 1.482641 4.515608 5.188259 2.514001 0.000000 4.305817 3.787615 3.148643 1.454610 2.573229 3.760615 2.545376 2.561949 0.000000 1.464695 4.895635 4.789222 2.482041 4.427875 4.790483 1.545326 2.910416 3.781356 0.000000 1.470090 4.906391 3.706967 2.480043 5.143825 5.459826 2.905237 1.544664 3.790223 2.413863 0.000000 4.761345 2.350401 2.481560 2.302338 1.346698 2.318918 3.176194 3.374429 1.519783 4.047118 4.197391 0.000000 4.833938 1.479231 1.230324 2.947680 2.301396 2.377623 3.969537 3.484838 2.615473 4.392193 3.977227 1.475741 0.000000 6.189154 3.665294 4.901449 4.010260 1.437181 2.473650 4.026049 5.430190 3.241881 4.994331 6.138814 2.533791 3.718824 0.000000 6.971484 4.685160 5.518670 4.480686 2.460012 3.688574 4.641928 5.870509 3.396993 5.877129 6.850601 3.125523 4.456340 1.418648 0.000000 6.527578 4.313078 5.902363 4.844979 2.461522 2.900820 4.462745 6.279247 4.394432 5.166407 6.739568 3.677011 4.688743 1.418477 2.480940 0.000000 7.942976 5.980222 6.920651 5.603513 3.741950 4.838662 5.515419 7.027082 4.619069 6.761948 7.994747 4.498455 5.845076 2.431307 1.409699 2.843495 0.000000 7.569251 5.693909 7.227925 5.902955 3.742265 4.271507 5.376456 7.375549 5.392771 6.169705 7.907891 4.895408 6.022459 2.430298 2.841902 1.409666 2.456263 0.000000 8.213265 6.403170 7.666549 6.227208 4.239674 5.073426 5.840135 7.703260 5.485343 6.892732 8.469155 5.227137 6.508620 2.802561 2.450917 2.451998 1.415849 1.416186 0.000000 2.765749 5.777223 5.372477 2.121606 4.543322 5.483094 1.111202 2.854687 3.075291 2.177245 3.370278 4.040442 4.928558 4.729385 5.105902 5.155395 5.809644 5.863784 6.157409 0.000000 3.429315 4.514053 4.807080 2.129485 3.045167 3.915291 1.105503 3.448398 2.648465 2.192578 3.877791 2.985151 4.010119 3.135579 3.830111 3.420797 4.601228 4.279607 4.796206 1.794195 0.000000 3.429271 4.515744 2.619725 2.124316 4.605234 5.216645 3.441326 1.102992 2.670900 3.871759 2.184782 3.319832 3.142464 5.668039 6.032940 6.669345 7.287259 7.822417 8.092259 3.857551 4.235411 0.000000 2.775866 5.786981 4.287212 2.122766 5.333645 6.154494 2.856226 1.111349 3.088466 3.378516 2.178654 4.211324 4.508695 6.073270 6.338922 6.922816 7.380797 7.891282 8.093774 2.752069 3.859963 1.802469 0.000000 4.844989 4.244574 3.054090 2.123827 3.369170 4.480341 3.437194 2.650502 1.102521 4.599380 4.067022 2.165450 2.882797 4.100832 4.028308 5.361128 5.252506 6.326862 6.281752 3.810673 3.704183 2.375648 3.043613 0.000000 4.869686 4.523361 4.206582 2.140525 2.782569 4.169487 2.709364 3.377244 1.104271 4.168227 4.610936 2.189577 3.540125 2.923919 2.750915 4.052079 3.787812 4.813324 4.703990 2.988709 2.530044 3.640478 3.656084 1.790615 0.000000 2.123914 4.101194 4.352084 2.808632 3.986318 4.035757 2.192132 3.317321 3.926244 1.112131 2.679595 3.761401 3.872895 4.706831 5.785726 4.797417 6.748572 5.939070 6.816883 3.099807 2.497478 4.071454 4.051001 4.779365 4.437008 0.000000 2.059322 5.783988 5.872177 3.434426 5.160145 5.502554 2.190722 3.893893 4.667111 1.101177 3.338866 4.962444 5.409817 5.501376 6.385286 5.432819 7.091093 6.266589 7.040290 2.463991 2.589240 4.909770 4.175594 5.536415 4.868692 1.807499 0.000000 2.062906 5.800510 4.338438 3.431817 6.189952 6.479311 3.886886 2.188608 4.679878 3.336577 1.100423 5.171633 4.832941 7.210349 7.867599 7.838513 9.016562 8.998782 9.531286 4.164304 4.912658 2.587372 2.462996 4.774561 5.507482 3.659076 4.113170 0.000000 2.125317 4.119315 3.096615 2.809516 4.788154 4.830420 3.315136 2.191337 3.938577 2.679886 1.109613 3.930510 3.389832 5.933230 6.794903 6.494082 8.010235 7.764758 8.440187 4.045408 4.085644 2.482507 3.099481 4.262007 4.866617 2.463679 3.660415 1.803714 0.000000 6.823083 2.029217 4.208673 5.082537 2.061044 1.043407 5.413621 6.144942 4.516997 5.814562 6.475230 3.055925 3.094682 2.712648 3.781799 3.049239 4.820087 4.268705 5.019706 6.415263 4.799277 6.091213 7.098975 5.148849 4.823774 5.053777 6.486726 7.478629 5.820688 0.000000 7.079784 4.697068 5.135567 4.364413 2.695039 3.996762 4.843593 5.614623 3.053157 6.160925 6.759253 2.943151 4.221304 2.192106 1.095269 3.471064 2.180748 3.935699 3.445430 5.267629 4.234578 5.612317 6.045232 3.405086 2.476412 6.117555 6.797678 7.706947 6.735551 4.101196 0.000000 6.220688 4.029409 5.825603 4.948117 2.691539 2.630652 4.465036 6.292127 4.758465 4.838324 6.502146 3.887618 4.633369 2.188146 3.469292 1.094812 3.938048 2.185142 3.449583 5.276280 3.489517 6.720184 7.024833 5.768256 4.619879 4.293252 5.055473 7.597282 6.142191 2.875382 4.371361 0.000000 8.687564 6.833090 7.570075 6.236432 4.625190 5.787300 6.238005 7.595322 5.150365 7.583560 8.690408 5.214253 6.573895 3.425244 2.169044 3.937429 1.094030 3.447222 2.180968 6.402507 5.406970 7.803275 7.842709 5.618339 4.237683 7.657992 7.921413 9.667474 8.779934 5.733226 2.505882 5.032046 0.000000 8.062611 6.388495 8.061974 6.698744 4.626192 4.937735 6.006592 8.150310 6.337771 6.616523 8.538833 5.811200 6.851580 3.424292 3.935885 2.168752 3.446987 1.093995 2.180878 6.474341 4.904220 8.665573 8.667441 7.316020 5.787339 6.350416 6.560957 9.628096 8.372843 4.906808 5.029568 2.512363 4.350430 0.000000 9.117235 7.484865 8.752685 7.205259 5.333834 6.136789 6.736066 8.676131 6.481149 7.784686 9.449782 6.304795 7.600415 3.896735 3.439502 3.440602 2.177872 2.178604 1.094176 6.947457 5.694102 9.098632 8.998259 7.250716 5.630422 7.761461 7.834859 10.502375 9.464786 6.034729 4.346602 4.352003 2.509351 2.509751 0.000000 0.6056025 0.2524762 0.2179924 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= 216 218 218 218 219 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 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= 10731 NPrTT= 55062 LenC2= 9741 LenP2D= 31812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.004809124791 -889.721284572272 3.283524552519 -891.814942805723 -2.093658233450 -891.727746692268 0.087196113455 -893.314012340693 -1.586265648426 -893.329196749750 -0.015184409057 -893.386495719925 -0.057298970175 -893.394426055542 -0.007930335617 -893.395534115610 -0.001108060068 -893.396868781936 -0.001334666326 -893.396962794142 -0.000094012206 -893.396987624186 -0.000024830043 -893.396994174736 -0.000006550550 -893.396911269089 0.000082905647 -893.396911635139 -0.000000366050 -893.396911518158 0.000000116981 -893.396911731446 -0.000000213287 -893.396911806219 -0.000000074773 -893.396911813654 -0.000000007435 -893.396911813849 -0.000000000195 -893.396911813946 -0.000000000097 -893.396911814007 -0.000000000061 -893.396911814 22 8.898614455222e+02 -4.976928650601e+03 1.737363418913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76394633e+00 -5.97665853e-01 -7.16844479e-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 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 0.013039103 -0.012416777 0.004994560 0.008762193 0.019593903 0.000219534 0.073973441 0.008532433 -0.035410443 -0.002436242 -0.019495579 -0.017600228 -0.013162868 -0.007469115 0.007219173 -0.024617249 0.007146099 0.009453292 -0.004250207 0.006294844 0.014575495 0.008050070 0.016733319 0.000112140 -0.007143628 -0.002200533 -0.006293467 -0.003146800 -0.011721358 0.006903561 0.011303439 -0.000940274 -0.008518065 0.022538809 0.008165291 -0.013590036 -0.068007375 -0.028243576 0.028468963 0.007084566 0.006964528 -0.005723341 0.005680468 0.001107306 -0.008015960 0.006383969 0.009552909 0.006763956 -0.008513513 -0.010764679 -0.006982009 -0.003793464 0.001541610 0.014352789 -0.011539730 -0.009664747 0.003412619 0.001148426 0.002726010 -0.003769448 0.001544359 0.000548070 -0.000886419 -0.000597479 -0.003720800 0.003717192 -0.004666164 -0.002051046 0.001927224 0.001169090 0.001663745 0.007591183 0.005452851 0.004837093 0.002881493 -0.005129551 0.002972408 0.001643210 -0.007987704 0.003449615 0.000094033 -0.004218958 0.006614660 -0.004264519 -0.001462143 0.005116867 -0.002322035 -0.000148672 -0.008707175 0.004302232 0.001179054 0.001546081 -0.002596577 0.000893689 0.000316915 -0.001164820 0.000720347 0.000995046 0.000298187 0.000757567 0.000043854 -0.001258517 0.001140307 0.000933051 -0.000534947 0.073973441 0.013481534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.415916284407 -893.415940884001 -0.000024599593 -893.415912751826 0.000028132175 -893.415939443416 -0.000026691589 -893.415941841989 -0.000002398573 -893.415941878410 -0.000000036422 -893.415941893805 -0.000000015395 -893.415941894479 -0.000000000673 -893.415941894555 -0.000000000076 -893.415941894545 0.000000000010 -893.415941895 10 8.893054811043e+02 -5.004040894242e+03 1.751260685396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -19.008257 -18.933117 -18.881142 -14.297110 -14.284663 -14.182342 -10.199828 -10.158276 -10.127763 -10.118267 -10.076604 -10.073459 -10.072989 -10.066049 -10.063785 -10.062547 -10.061592 -10.060246 -10.059483 -1.227875 -1.140877 -1.094237 -1.060249 -1.013810 -0.954100 -0.945507 -0.875212 -0.843733 -0.839852 -0.837204 -0.783459 -0.754949 -0.733368 -0.727311 -0.711737 -0.700883 -0.674119 -0.651797 -0.645642 -0.615400 -0.605352 -0.601373 -0.578425 -0.573802 -0.566051 -0.552362 -0.548817 -0.545116 -0.538567 -0.536534 -0.527640 -0.520614 -0.513475 -0.510709 -0.498687 -0.490460 -0.483560 -0.472912 -0.470928 -0.459213 -0.456596 -0.440404 -0.406849 -0.395157 -0.388966 -0.387399 -0.377646 -0.345789 -0.319415 -0.285991 -0.205544 -0.199297 -0.183501 -0.165169 -0.134365 -0.092607 -0.084944 -0.076905 -0.065011 -0.062670 -0.045827 -0.043545 -0.036293 -0.029542 -0.017619 -0.010603 -0.006936 0.000586 0.007086 0.008130 0.011640 0.015049 0.018830 0.022881 0.025729 0.041304 0.044412 0.051042 0.064384 0.072574 0.074584 0.080973 0.092558 0.097861 0.102738 0.109175 0.127187 0.130105 0.138472 0.146462 0.149987 0.156197 0.162172 0.173715 0.175457 0.184081 0.188587 0.198373 0.200590 0.202823 0.211694 0.215021 0.221930 0.230405 0.235214 0.239131 0.244514 0.255058 0.262576 0.265060 0.267301 0.278702 0.282616 0.290630 0.303016 0.304999 0.318180 0.323014 0.334672 0.337685 0.342971 0.360641 0.374785 0.378988 0.408188 0.420247 0.434004 0.446269 0.458264 0.467984 0.478452 0.483688 0.506065 0.536480 0.549948 0.559210 0.573426 0.605372 0.609330 0.647932 0.669306 0.671606 0.698687 0.705657 0.709910 0.739367 0.749517 0.758615 0.772510 0.783088 0.787223 0.794598 0.815220 0.833107 0.843832 0.860740 0.877162 0.886673 0.897963 0.904324 0.923826 0.933501 0.944184 0.987989 0.991637 0.999655 1.023002 1.035551 1.049619 1.063281 1.086082 1.112981 1.116059 1.138525 1.184134 1.210088 1.302411 1.315690 1.353762 1.364344 1.522787 1.576816 1.601969 22.125024 22.197135 22.328225 22.373976 22.394016 22.403829 22.420329 22.433707 22.467523 22.476374 22.512635 22.513745 22.608355 31.203151 31.305359 31.326449 41.308939 41.385489 41.402070 29.115519 29.116255 29.117902 22.044115 22.047919 22.048847 15.955211 15.954332 15.956014 15.957012 15.954623 15.954582 15.957597 15.958335 15.957612 15.955483 15.955595 15.955856 15.958163 2.182424 2.627283 2.441694 2.312407 1.954118 2.114198 1.597115 1.788497 1.623045 1.623289 1.505896 1.808688 1.789336 1.698869 1.607096 1.620919 1.634805 1.611248 1.362083 1.420051 1.455039 1.299391 1.284771 1.506665 1.571032 1.489227 1.317162 1.407041 1.311126 2.112743 1.245491 1.798063 1.840682 1.427607 1.690778 1.370195 1.563824 1.281312 1.471145 1.455738 1.449242 1.361694 1.291480 2.443873 2.068087 1.507464 1.200209 2.062659 1.987293 2.137669 2.118547 1.949492 1.557505 2.688013 2.436336 2.659706 1.481286 2.097838 2.186636 1.537687 1.707197 1.470253 1.462645 1.773644 1.612626 1.773928 1.525880 1.350481 1.486891 1.496439 1.357107 1.521834 1.474875 1.769298 1.555564 1.545924 1.341996 1.362847 1.388596 1.438884 1.137300 1.363014 1.202737 1.870524 1.514463 1.488817 1.555463 1.443781 1.326541 1.652471 1.844506 1.707255 1.608179 1.560361 1.431790 1.881726 1.868043 1.734147 1.477310 1.612204 1.838264 2.002264 1.836659 1.765069 1.753696 1.799775 1.954505 1.977753 1.887991 1.776666 1.982075 1.810579 2.230732 2.265509 2.012282 2.035928 1.918225 2.311182 1.834159 2.106047 1.889119 1.961245 2.264461 1.787243 2.802167 1.998217 2.028757 2.006253 1.980341 2.118559 3.422179 2.017409 1.996370 1.925643 2.164499 2.434950 2.612261 2.445180 2.460486 2.574493 2.489507 2.565722 2.643912 2.569546 2.716474 2.746205 2.631863 2.785065 2.746989 2.840988 2.809704 2.824020 2.876806 2.898144 2.848512 2.902972 2.953948 2.907116 2.973231 2.951248 2.926301 3.018526 2.835235 2.935524 2.670784 2.674320 2.601366 2.681523 2.622226 2.851169 2.806560 2.830788 2.660407 2.667915 2.659339 3.462667 3.046724 3.937616 3.688886 3.283976 2.889819 5.058065 5.191235 5.262122 57.409900 57.415673 57.405984 57.406640 57.402051 57.405016 57.409179 57.381017 57.392290 57.380609 57.390106 57.393588 57.381310 80.070923 80.070504 80.072265 105.844927 105.841120 105.846761 8.893054811043D+02 PT4272.400S 2017-11-16T20:28:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 -0.214384 -0.142166 -0.081856 -0.114089 -0.215316 -0.122678 -0.367657 -0.364777 -0.456166 -0.310006 -0.325984 0.262737 0.151510 0.417506 -0.369486 -0.357089 -0.184442 -0.178904 -0.208613 0.246201 0.222583 0.261489 0.243733 0.278948 0.275958 0.205163 0.242572 0.245116 0.213096 0.370622 0.277140 0.288267 0.269172 0.270151 0.271651 1.00000 -14.18234 -10.19983 -10.15828 -10.12776 -10.11827 -10.07660 -10.07346 -10.07299 -10.06605 -10.06378 -10.06255 -10.06159 -10.06025 -10.05948 -1.22787 -1.14088 -1.09424 -1.06025 -1.01381 -0.95410 -0.94551 -0.87521 -0.84373 -0.83985 -0.83720 -0.78346 -0.75495 -0.73337 -0.72731 -0.71174 -0.70088 -0.67412 -0.65180 -0.64564 -0.61540 -0.60535 -0.60137 -0.57842 -0.57380 -0.56605 -0.55236 -0.54882 -0.54512 -0.53857 -0.53653 -0.52764 -0.52061 -0.51348 -0.51071 -0.49869 -0.49046 -0.48356 -0.47291 -0.47093 -0.45921 -0.45660 -0.44040 -0.40685 -0.39516 -0.38897 -0.38740 -0.37765 -0.34579 -0.31942 -0.28599 -0.20554 -0.19930 -0.18350 -0.16517 -0.13436 -0.09261 -0.08494 -0.07691 -0.06501 -0.06267 -0.04583 -0.04355 -0.03629 -0.02954 -0.01762 -0.01060 -0.00694 0.00059 0.00709 0.00813 0.01164 0.01505 0.01883 0.02288 0.02573 0.04130 0.04441 0.05104 0.06438 0.07257 0.07458 0.08097 0.09256 0.09786 0.10274 0.10917 0.12719 0.13010 0.13847 0.14646 0.14999 0.15620 0.16217 0.17371 0.17546 0.18408 0.18859 0.19837 0.20059 0.20282 0.21169 0.21502 0.22193 0.23040 0.23521 0.23913 0.24451 0.25506 0.26258 0.26506 0.26730 0.27870 0.28262 0.29063 0.30302 0.30500 0.31818 0.32301 0.33467 0.33769 0.34297 0.36064 0.37479 0.37899 0.40819 0.42025 0.43400 0.44627 0.45826 0.46798 0.47845 0.48369 0.50607 0.53648 0.54995 0.55921 0.57343 0.60537 0.60933 0.64793 0.66931 0.67161 0.69869 0.70566 0.70991 0.73937 0.74952 0.75861 0.77251 0.78309 0.78722 0.79460 0.81522 0.83311 0.84383 0.86074 0.87716 0.88667 0.89796 0.90432 0.92383 0.93350 0.94418 0.98799 0.99164 0.99965 1.02300 1.03555 1.04962 1.06328 1.08608 1.11298 1.11606 1.13852 1.18413 1.21009 1.30241 1.31569 1.35376 1.36434 1.52279 1.57682 1.60197 22.12502 22.19714 22.32823 22.37398 22.39402 22.40383 22.42033 22.43371 22.46752 22.47637 22.51264 22.51374 22.60836 31.20315 31.30536 31.32645 41.30894 41.38549 41.40207 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 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34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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0.000000225 0.000001045 0.000002354 -0.000000273 0.000003714 246.15739999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,10,11,9,14,12,13,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1/rA:35OOO1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4;s4;s4;s1s7;s1s8;s5s9;s2s3s12;s5;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000213609 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 1 1 AuxInfo=1/0/N:19,17,18,15,16,7,8,10,11,9,14,12,13,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1/rA:35OOO1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4;s4;s4;s1s7;s1s8;s5s9;s2s3s12;s5;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7449.inp" -scrdir="/scratch/" chk=000213609-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213609 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 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 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 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 0 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 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| 0.000332 0.000068 0.100295 0.029215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.127837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.0587857621 222 520 222 69 69 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 0 246.15739999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,10,11,9,14,12,13,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1/rA:35OOO1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4;s4;s4;s1s7;s1s8;s5s9;s2s3s12;s5;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550500 0.000000 4.861087 2.370918 0.000000 2.855117 4.051018 3.282354 0.000000 5.442120 2.316991 3.508451 3.261003 0.000000 5.779759 1.465537 3.545821 4.139545 1.459020 0.000000 2.472012 4.714177 4.506009 1.480895 3.639788 4.446665 0.000000 2.478559 4.725644 3.275969 1.482641 4.515608 5.188259 2.514001 0.000000 4.305817 3.787615 3.148643 1.454611 2.573229 3.760615 2.545377 2.561949 0.000000 1.464695 4.895635 4.789222 2.482041 4.427875 4.790483 1.545326 2.910416 3.781356 0.000000 1.470090 4.906392 3.706967 2.480044 5.143825 5.459827 2.905238 1.544664 3.790223 2.413863 0.000000 4.761345 2.350401 2.481561 2.302338 1.346698 2.318918 3.176195 3.374429 1.519782 4.047119 4.197392 0.000000 4.833938 1.479231 1.230324 2.947680 2.301397 2.377623 3.969538 3.484838 2.615474 4.392193 3.977228 1.475742 0.000000 6.189154 3.665294 4.901449 4.010260 1.437180 2.473650 4.026049 5.430190 3.241881 4.994331 6.138814 2.533791 3.718824 0.000000 6.971484 4.685160 5.518670 4.480686 2.460012 3.688574 4.641928 5.870509 3.396992 5.877129 6.850601 3.125522 4.456340 1.418648 0.000000 6.527578 4.313077 5.902362 4.844978 2.461521 2.900820 4.462745 6.279247 4.394431 5.166407 6.739568 3.677011 4.688743 1.418476 2.480939 0.000000 7.942976 5.980222 6.920651 5.603512 3.741949 4.838662 5.515419 7.027082 4.619069 6.761948 7.994748 4.498455 5.845077 2.431307 1.409700 2.843494 0.000000 7.569252 5.693908 7.227925 5.902955 3.742265 4.271506 5.376457 7.375549 5.392771 6.169706 7.907892 4.895408 6.022459 2.430298 2.841902 1.409667 2.456263 0.000000 8.213265 6.403169 7.666549 6.227207 4.239673 5.073426 5.840134 7.703259 5.485342 6.892732 8.469155 5.227136 6.508620 2.802561 2.450917 2.451998 1.415848 1.416187 0.000000 2.765749 5.777223 5.372478 2.121606 4.543322 5.483095 1.111202 2.854687 3.075291 2.177245 3.370279 4.040442 4.928559 4.729385 5.105903 5.155395 5.809644 5.863785 6.157409 0.000000 3.429315 4.514053 4.807080 2.129485 3.045167 3.915291 1.105503 3.448398 2.648465 2.192578 3.877791 2.985151 4.010119 3.135579 3.830111 3.420797 4.601228 4.279608 4.796206 1.794196 0.000000 3.429270 4.515745 2.619725 2.124317 4.605235 5.216646 3.441326 1.102992 2.670901 3.871759 2.184781 3.319833 3.142465 5.668039 6.032940 6.669344 7.287259 7.822418 8.092259 3.857551 4.235411 0.000000 2.775866 5.786980 4.287211 2.122766 5.333644 6.154494 2.856226 1.111348 3.088466 3.378516 2.178654 4.211324 4.508695 6.073270 6.338922 6.922815 7.380797 7.891282 8.093774 2.752070 3.859964 1.802469 0.000000 4.844989 4.244574 3.054090 2.123828 3.369170 4.480341 3.437194 2.650502 1.102521 4.599379 4.067022 2.165450 2.882798 4.100833 4.028308 5.361127 5.252506 6.326862 6.281751 3.810673 3.704183 2.375649 3.043613 0.000000 4.869686 4.523361 4.206583 2.140525 2.782568 4.169487 2.709363 3.377244 1.104271 4.168226 4.610936 2.189576 3.540125 2.923919 2.750915 4.052078 3.787812 4.813324 4.703989 2.988709 2.530044 3.640478 3.656084 1.790615 0.000000 2.123914 4.101194 4.352084 2.808632 3.986318 4.035757 2.192132 3.317321 3.926245 1.112131 2.679595 3.761401 3.872895 4.706831 5.785726 4.797417 6.748571 5.939071 6.816882 3.099808 2.497477 4.071454 4.051001 4.779366 4.437007 0.000000 2.059323 5.783989 5.872178 3.434426 5.160146 5.502555 2.190723 3.893894 4.667111 1.101177 3.338867 4.962445 5.409818 5.501376 6.385286 5.432820 7.091093 6.266590 7.040290 2.463991 2.589240 4.909770 4.175594 5.536415 4.868692 1.807500 0.000000 2.062905 5.800510 4.338438 3.431817 6.189952 6.479311 3.886885 2.188608 4.679878 3.336577 1.100423 5.171633 4.832941 7.210349 7.867599 7.838513 9.016562 8.998783 9.531285 4.164303 4.912658 2.587371 2.462996 4.774561 5.507481 3.659076 4.113170 0.000000 2.125316 4.119315 3.096615 2.809517 4.788154 4.830420 3.315136 2.191337 3.938577 2.679886 1.109613 3.930510 3.389833 5.933230 6.794903 6.494082 8.010235 7.764758 8.440186 4.045408 4.085643 2.482507 3.099481 4.262007 4.866617 2.463678 3.660415 1.803714 0.000000 6.823083 2.029216 4.208673 5.082536 2.061044 1.043406 5.413620 6.144942 4.516996 5.814561 6.475230 3.055925 3.094681 2.712648 3.781799 3.049239 4.820087 4.268704 5.019706 6.415263 4.799277 6.091213 7.098974 5.148849 4.823774 5.053777 6.486726 7.478629 5.820687 0.000000 7.079784 4.697068 5.135567 4.364413 2.695039 3.996762 4.843593 5.614623 3.053156 6.160924 6.759253 2.943150 4.221304 2.192107 1.095269 3.471063 2.180749 3.935699 3.445430 5.267629 4.234578 5.612317 6.045232 3.405086 2.476412 6.117555 6.797679 7.706947 6.735551 4.101196 0.000000 6.220688 4.029408 5.825603 4.948117 2.691539 2.630652 4.465036 6.292127 4.758465 4.838324 6.502146 3.887619 4.633369 2.188147 3.469292 1.094813 3.938048 2.185142 3.449584 5.276280 3.489517 6.720184 7.024833 5.768256 4.619879 4.293251 5.055474 7.597282 6.142191 2.875381 4.371362 0.000000 8.687564 6.833090 7.570075 6.236432 4.625190 5.787300 6.238006 7.595322 5.150365 7.583560 8.690409 5.214253 6.573895 3.425245 2.169044 3.937429 1.094030 3.447222 2.180967 6.402508 5.406971 7.803276 7.842709 5.618339 4.237683 7.657992 7.921413 9.667474 8.779935 5.733226 2.505883 5.032046 0.000000 8.062611 6.388495 8.061974 6.698744 4.626192 4.937735 6.006593 8.150310 6.337771 6.616524 8.538834 5.811200 6.851580 3.424291 3.935885 2.168753 3.446986 1.093995 2.180878 6.474341 4.904220 8.665573 8.667441 7.316019 5.787338 6.350416 6.560957 9.628095 8.372843 4.906808 5.029568 2.512364 4.350430 0.000000 9.117236 7.484865 8.752686 7.205259 5.333834 6.136789 6.736066 8.676131 6.481149 7.784686 9.449783 6.304795 7.600416 3.896736 3.439503 3.440603 2.177872 2.178604 1.094177 6.947458 5.694102 9.098633 8.998259 7.250716 5.630422 7.761461 7.834859 10.502375 9.464786 6.034729 4.346603 4.352004 2.509351 2.509750 0.000000 C13H16N3O3(1+) 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 0 246.15739999999988 AuxInfo=1/0/N:19,17,18,15,16,7,8,10,11,9,14,12,13,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1/rA:35OOO1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s5;s4;s4;s4;s1s7;s1s8;s5s9;s2s3s12;s5;s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6056026 0.2524762 0.2179924 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= 10731 NPrTT= 55062 LenC2= 9741 LenP2D= 31812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.018364256541 -892.460192122654 0.558172133887 -893.000505762393 -0.540313639739 -888.712299776115 4.288205986279 -893.166026497184 -4.453726721069 -893.339556747871 -0.173530250688 -893.387940227408 -0.048383479537 -893.405106238467 -0.017166011059 -893.413591272312 -0.008485033845 -893.415421580264 -0.001830307952 -893.415841594854 -0.000420014590 -893.415876583906 -0.000034989052 -893.415909839610 -0.000033255704 -893.415917596883 -0.000007757273 -893.415920569726 -0.000002972843 -893.415794799629 0.000125770097 -893.415795416629 -0.000000617000 -893.415794811985 0.000000604644 -893.415795392800 -0.000000580815 -893.415795486743 -0.000000093943 -893.415795488836 -0.000000002094 -893.415795489575 -0.000000000739 -893.415795489702 -0.000000000127 -893.415795489722 -0.000000000020 -893.415795490 24 8.893063169470e+02 -5.004042222439e+03 1.751261324240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 24753 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= 1.06D-14 1.00D-09 XBig12= 2.46D+03 4.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.02D+03 5.76D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.22D+00 1.92D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.12D-03 2.91D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.24D-07 2.90D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.23D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.73D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.542 -0.123 167.067 -14.056 -2.834 151.203 699.222 126.614 448.371 -117.661 -54.758 359.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2843.700S 2017-11-16T20:41:08.000+01:00 -19.00826 -18.93311 -18.88112 -14.29711 -14.28466 -14.18229 -10.19982 -10.15825 -10.12775 -10.11826 -10.07659 -10.07345 -10.07298 -10.06603 -10.06378 -10.06254 -10.06159 -10.06025 -10.05948 -1.22788 -1.14088 -1.09424 -1.06024 -1.01380 -0.95410 -0.94550 -0.87521 -0.84373 -0.83985 -0.83720 -0.78346 -0.75495 -0.73336 -0.72731 -0.71174 -0.70088 -0.67412 -0.65179 -0.64564 -0.61540 -0.60534 -0.60137 -0.57842 -0.57380 -0.56605 -0.55236 -0.54881 -0.54511 -0.53857 -0.53653 -0.52764 -0.52061 -0.51346 -0.51071 -0.49868 -0.49046 -0.48356 -0.47291 -0.47093 -0.45921 -0.45659 -0.44040 -0.40685 -0.39515 -0.38896 -0.38739 -0.37764 -0.34577 -0.31940 -0.28599 -0.20554 -0.19930 -0.18350 -0.16517 -0.13437 -0.09260 -0.08494 -0.07690 -0.06500 -0.06266 -0.04583 -0.04353 -0.03628 -0.02953 -0.01761 -0.01058 -0.00692 0.00060 0.00709 0.00815 0.01166 0.01506 0.01883 0.02289 0.02576 0.04131 0.04442 0.05106 0.06440 0.07260 0.07461 0.08099 0.09257 0.09787 0.10275 0.10919 0.12721 0.13010 0.13850 0.14649 0.15002 0.15619 0.16224 0.17374 0.17550 0.18410 0.18860 0.19839 0.20061 0.20284 0.21170 0.21501 0.22194 0.23040 0.23520 0.23915 0.24453 0.25507 0.26261 0.26508 0.26731 0.27871 0.28262 0.29064 0.30305 0.30504 0.31820 0.32306 0.33468 0.33770 0.34298 0.36065 0.37482 0.37900 0.40817 0.42027 0.43406 0.44629 0.45829 0.46799 0.47847 0.48367 0.50609 0.53653 0.54994 0.55923 0.57345 0.60538 0.60936 0.64795 0.66933 0.67162 0.69869 0.70569 0.70997 0.73941 0.74952 0.75862 0.77251 0.78311 0.78723 0.79460 0.81525 0.83311 0.84382 0.86078 0.87717 0.88672 0.89797 0.90436 0.92382 0.93351 0.94417 0.98799 0.99164 0.99967 1.02301 1.03557 1.04963 1.06328 1.08609 1.11300 1.11607 1.13853 1.18413 1.21010 1.30243 1.31570 1.35375 1.36434 1.52280 1.57683 1.60198 22.12503 22.19715 22.32823 22.37398 22.39403 22.40384 22.42034 22.43372 22.46753 22.47638 22.51264 22.51375 22.60836 31.20315 31.30536 31.32650 41.30894 41.38549 41.40209 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 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 -0.220390 -0.152134 -0.140076 -0.091112 -0.222533 -0.135882 -0.354061 -0.357924 -0.496070 -0.290781 -0.304225 0.260666 0.145170 0.403964 -0.356993 -0.355914 -0.193697 -0.182354 -0.209356 0.271116 0.223094 0.259297 0.264704 0.295058 0.284589 0.197171 0.250090 0.253574 0.217461 0.362773 0.275545 0.291180 0.267752 0.269149 0.271146 1.00000 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 O O O N N N C C C C C C C C C C C C C -0.220390 -0.152134 -0.140076 -0.091112 -0.222533 0.226891 0.140149 0.166077 0.083577 0.156481 0.166810 0.260666 0.145170 0.403964 -0.081448 -0.064734 0.074055 0.086795 0.061790 1.00000 2.65170160e+00 -4.53886730e-01 8.83833125e-01 2.85542082e+02 -1.22832860e-01 1.67066522e+02 -1.40563759e+01 -2.83424690e+00 1.51202742e+02 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