Gaussian 09 GINC-KIMIK2023 CBGUSER 000254695 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.14209999999986 0 1 AuxInfo=1/0/N:19,11,13,18,15,10,12,9,16,14,17,6,7,8,5,3,2,4,1/CRV:4.3,5.3,9.3,10.3,11.3,12.2,13.2,18.1/rA:33OOOO1NN2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s9s10;s1s10;s3s12;s5s7;s5s6;s6s14;s4s8s16;s7s8;s8;s9;s10;s11;s11;s12;s13;s13;s15;s2;s3;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19878.inp" -scrdir="/scratch/" chk=000254695.chk nprocshared=4 mem=7GB #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 000254695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 2 2 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 18 19 19 19 9 12 10 28 13 29 17 9 14 15 15 16 14 18 17 18 19 11 20 11 12 21 22 23 13 24 25 26 16 27 17 30 31 32 33 1.4345 1.4556 1.4329 0.9795 1.4305 0.9797 1.2066 1.4946 1.3937 1.4363 1.3382 1.3993 1.3938 1.3303 1.4739 1.3987 1.483 1.5302 1.1166 1.5355 1.5519 1.1093 1.1079 1.1134 1.5356 1.1113 1.1036 1.1086 1.4273 1.0826 1.4464 1.1043 1.1017 1.1127 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 9 9 14 15 14 17 17 18 1 1 1 5 5 11 2 2 2 11 11 12 9 9 9 10 10 22 1 1 1 10 10 13 3 3 3 12 12 25 5 5 7 5 5 6 6 6 14 4 4 8 7 7 8 8 8 8 31 31 32 1 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 28 29 14 15 15 16 18 18 19 19 5 11 20 11 20 20 11 12 21 12 21 21 10 22 23 22 23 23 10 13 24 13 24 24 12 25 26 25 26 26 7 16 16 6 27 27 14 17 17 8 16 16 8 30 30 31 32 33 32 33 33 110.6527 110.5731 110.5681 128.7331 125.5021 105.738 105.9587 114.8033 123.5326 118.0567 118.4104 105.5598 107.5322 104.9045 113.5226 108.8375 115.6308 105.8724 109.2631 109.5142 105.4754 113.7318 112.6643 105.7964 113.8113 110.7764 112.3531 109.3956 104.7443 107.1019 107.5151 103.8913 113.297 111.6965 112.6417 108.6207 111.1724 103.7618 111.5705 112.6222 108.8475 128.9273 106.3857 124.6839 111.9023 121.0742 127.0207 110.0147 128.5483 121.4344 117.4287 131.8677 110.7035 124.8409 117.4416 117.7175 111.2596 109.6044 111.2553 107.4473 109.6868 107.439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 28 28 28 29 29 29 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 18 18 19 19 17 17 19 19 17 17 17 18 18 18 1 1 1 5 5 5 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 1 1 1 10 10 10 24 24 24 5 5 7 7 6 6 14 14 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 12 12 12 10 10 10 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 5 11 20 10 13 24 11 12 21 12 25 26 1 11 20 1 11 20 7 16 7 16 6 27 6 27 5 27 14 17 5 16 8 30 4 16 4 16 7 30 7 30 31 32 33 31 32 33 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 1 13 24 1 13 24 1 13 24 3 25 26 3 25 26 3 25 26 6 17 6 17 4 8 4 8 -102.0963 19.4 143.009 -13.634 108.4398 -131.9633 158.3219 -88.5231 35.3194 -80.2086 42.9213 159.7636 162.9246 45.3924 -84.9213 -19.2343 -136.7664 92.9198 -1.0194 178.3538 -179.1936 0.1796 -178.52 0.9202 -0.2695 179.1707 0.2379 -179.1616 -0.1178 179.2912 179.0192 -0.2495 0.3367 -179.748 179.7172 -0.2527 -0.4621 179.568 -0.0854 179.9995 -179.9056 0.1794 118.9587 0.267 -118.4117 -61.2112 -179.9029 61.4184 -17.0557 -140.8942 101.3986 99.3242 -24.5143 -142.2215 -133.8474 102.3141 -15.3931 124.4428 -110.8075 5.0743 8.6825 133.4322 -110.686 -115.2681 9.4816 125.3634 -111.0317 130.5881 2.0945 2.3822 -115.998 115.5083 127.0038 8.6236 -119.8701 173.9872 51.0971 -71.6597 -67.8721 169.2377 46.4809 60.133 -62.7572 174.486 -0.046 -179.5043 179.361 -0.0973 1.0125 -179.0234 -179.6384 0.3258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8973 LenP2D= 29364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.49D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00229 0.00350 0.00397 0.00674 0.01000 0.01016 0.01123 0.01131 0.01233 0.01639 0.01691 0.01812 0.01975 0.02070 0.02863 0.03235 0.03473 0.04247 0.04433 0.04830 0.05080 0.05221 0.05359 0.05368 0.05715 0.05879 0.05959 0.06614 0.06910 0.07213 0.07654 0.07795 0.08224 0.08610 0.11370 0.12570 0.13625 0.15147 0.15635 0.15902 0.15986 0.16000 0.16061 0.16234 0.16569 0.17259 0.19263 0.20006 0.22287 0.23077 0.23720 0.23820 0.24445 0.25005 0.25157 0.25447 0.26135 0.27054 0.28866 0.29013 0.29610 0.31948 0.32098 0.32281 0.32407 0.32479 0.32693 0.32791 0.32989 0.33242 0.33323 0.33434 0.33497 0.33520 0.34254 0.35702 0.35964 0.36311 0.37682 0.38661 0.39372 0.40477 0.41969 0.44247 0.44596 0.45667 0.47037 0.51227 0.51494 0.54798 0.57880 0.91121 RFO step: Lambda=-1.24320389D-07. 1 2 3 0.00143253 0.00000159 0.00000000 0.00000143 0.00000009 0.00000009 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 A62 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 2.77964 2.82337 2.75085 1.87961 2.80248 1.86998 2.37933 2.82303 2.63818 2.65781 2.54421 2.64997 2.60915 2.51940 2.78824 2.62078 2.80169 2.91261 2.08434 2.90659 2.92971 2.10025 2.07656 2.08706 2.89575 2.09752 2.09102 2.08335 2.68228 2.05081 2.74432 2.06862 2.08476 2.08042 2.08473 1.89418 1.85339 1.91029 2.20960 2.21666 1.85264 1.82366 1.96846 2.16064 2.04193 2.08061 1.87821 1.86102 1.88435 1.96630 1.88646 1.98310 1.93675 1.96726 1.93347 1.78480 1.92927 1.90733 1.79024 1.96352 1.91217 1.99569 1.89824 1.90041 1.84373 1.92401 1.88834 1.98000 1.89568 1.92826 1.87798 1.94674 1.84494 1.95290 1.93513 1.90336 2.21467 1.84622 2.22229 1.97045 2.11899 2.19367 1.93163 2.25584 2.09569 2.09885 2.25860 1.92573 2.19353 2.06483 2.02482 1.93064 1.86813 1.93021 1.90827 1.91722 1.90859 -1.91563 0.19814 2.33520 0.22210 2.36757 -1.80530 -3.09313 -1.10318 1.04014 -1.53788 0.61022 2.67666 3.05785 1.01142 -1.19436 -0.19708 -2.24351 1.83390 -0.07423 3.06350 -3.12166 0.01607 -3.06547 0.06396 -0.01854 3.11089 0.01239 -3.11642 -0.00158 3.13260 3.13759 0.00067 0.00354 -3.13953 3.14044 -0.00395 -0.00194 3.13686 -0.00177 3.14128 3.14063 0.00049 2.07184 -0.00564 -2.08326 -1.07050 3.13521 1.05759 -0.53887 -2.69149 1.47525 1.51771 -0.63491 -2.75136 -2.61257 1.51800 -0.59845 2.75565 -1.39662 0.73146 0.65374 2.78466 -1.37044 -1.37521 0.75571 2.88379 -2.62952 1.54427 -0.60711 -0.54895 -2.65835 1.47346 1.49580 -0.61360 -2.76498 -3.10449 1.03438 -1.09479 -1.04096 3.09791 0.96874 1.09244 -1.05188 3.10213 -0.00941 3.13882 3.12830 -0.00666 0.01236 -3.12610 -3.13725 0.00748 -0.00003 0.00003 -0.00001 0.00005 0.00002 0.00000 0.00016 0.00004 -0.00002 -0.00001 0.00005 0.00004 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00016 -0.00012 0.00030 0.00057 0.00062 0.00067 -0.00055 -0.00073 -0.00074 0.00070 0.00079 0.00098 -0.00142 -0.00123 -0.00118 -0.00057 -0.00059 -0.00036 0.00099 0.00097 0.00120 0.00133 0.00117 0.00004 -0.00011 -0.00098 -0.00164 0.00033 -0.00034 -0.00039 0.00031 0.00031 -0.00002 0.00007 0.00026 -0.00038 -0.00008 -0.00024 0.00006 -0.00001 0.00029 0.00024 -0.00005 0.00001 -0.00029 -0.00405 -0.00388 -0.00418 -0.00383 -0.00365 -0.00396 -0.00043 -0.00042 -0.00050 -0.00038 -0.00037 -0.00045 -0.00070 -0.00068 -0.00076 0.00021 0.00003 0.00021 0.00005 -0.00012 0.00005 0.00002 -0.00015 0.00002 0.00010 0.00011 0.00004 0.00029 0.00031 0.00023 0.00004 0.00006 -0.00002 0.00100 0.00090 0.00085 0.00101 0.00092 0.00087 0.00115 0.00106 0.00101 -0.00012 0.00017 -0.00028 0.00001 0.00052 0.00018 0.00017 -0.00016 2.77947 2.82362 2.75077 1.87975 2.80249 1.87000 2.37951 2.82334 2.63811 2.65772 2.54435 2.65005 2.60920 2.51942 2.78837 2.62076 2.80168 2.91271 2.08435 2.90674 2.92967 2.10028 2.07657 2.08704 2.89577 2.09746 2.09101 2.08335 2.68226 2.05081 2.74421 2.06864 2.08480 2.08043 2.08472 1.89413 1.85349 1.91018 2.20971 2.21661 1.85270 1.82360 1.96846 2.16055 2.04184 2.08080 1.87823 1.86101 1.88460 1.96633 1.88625 1.98303 1.93691 1.96736 1.93338 1.78474 1.92902 1.90748 1.79021 1.96336 1.91221 1.99577 1.89818 1.90053 1.84383 1.92405 1.88816 1.97978 1.89587 1.92833 1.87777 1.94681 1.84498 1.95312 1.93500 1.90335 2.21459 1.84624 2.22235 1.97044 2.11893 2.19373 1.93163 2.25593 2.09560 2.09875 2.25858 1.92586 2.19353 2.06492 2.02473 1.93073 1.86808 1.93015 1.90811 1.91710 1.90889 -1.91506 0.19875 2.33587 0.22156 2.36684 -1.80604 -3.09243 -1.10239 1.04112 -1.53930 0.60898 2.67548 3.05728 1.01083 -1.19472 -0.19609 -2.24254 1.83510 -0.07290 3.06468 -3.12162 0.01596 -3.06645 0.06232 -0.01821 3.11056 0.01201 -3.11611 -0.00127 3.13258 3.13766 0.00093 0.00316 -3.13961 3.14020 -0.00390 -0.00195 3.13715 -0.00152 3.14122 3.14063 0.00019 2.06779 -0.00951 -2.08743 -1.07433 3.13156 1.05363 -0.53930 -2.69191 1.47475 1.51733 -0.63528 -2.75181 -2.61326 1.51731 -0.59921 2.75586 -1.39658 0.73167 0.65380 2.78454 -1.37039 -1.37519 0.75556 2.88381 -2.62942 1.54438 -0.60708 -0.54866 -2.65804 1.47369 1.49584 -0.61354 -2.76500 -3.10349 1.03529 -1.09394 -1.03995 3.09883 0.96960 1.09359 -1.05082 3.10314 -0.00953 3.13899 3.12802 -0.00665 0.01288 -3.12592 -3.13708 0.00731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000018 0.006762 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.068925e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 18 19 19 19 9 12 10 28 13 29 17 9 14 15 15 16 14 18 17 18 19 11 20 11 12 21 22 23 13 24 25 26 16 27 17 30 31 32 33 1.4709 1.4941 1.4557 0.9946 1.483 0.9896 1.2591 1.4939 1.3961 1.4065 1.3463 1.4023 1.3807 1.3332 1.4755 1.3869 1.4826 1.5413 1.103 1.5381 1.5503 1.1114 1.0989 1.1044 1.5324 1.11 1.1065 1.1025 1.4194 1.0852 1.4522 1.0947 1.1032 1.1009 1.1032 -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 = 0.0002|-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 = -0.0001|-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 9 10 13 9 9 14 15 14 17 17 18 1 1 1 5 5 11 2 2 2 11 11 12 9 9 9 10 10 22 1 1 1 10 10 13 3 3 3 12 12 25 5 5 7 5 5 6 6 6 14 4 4 8 7 7 8 8 8 8 31 31 32 1 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 28 29 14 15 15 16 18 18 19 19 5 11 20 11 20 20 11 12 21 12 21 21 10 22 23 22 23 23 10 13 24 13 24 24 12 25 26 25 26 26 7 16 16 6 27 27 14 17 17 8 16 16 8 30 30 31 32 33 32 33 33 108.5287 106.1915 109.4517 126.6007 127.0053 106.1485 104.4878 112.7843 123.7956 116.9941 119.2103 107.6134 106.6284 107.9652 112.6606 108.0859 113.6234 110.9678 112.716 110.7798 102.2617 110.5391 109.2821 102.5733 112.5015 109.5592 114.3447 108.7609 108.8853 105.6377 110.2377 108.194 113.4459 108.6142 110.4812 107.6001 111.5399 105.7073 111.8927 110.8747 109.0547 126.8912 105.7805 127.3279 112.8986 121.4093 125.688 110.6743 129.2502 120.0742 120.2555 129.4081 110.3362 125.6802 118.3062 116.0136 110.6173 107.0358 110.593 109.336 109.8484 109.354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 28 28 28 29 29 29 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 18 18 19 19 17 17 19 19 17 17 17 18 18 18 1 1 1 5 5 5 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 1 1 1 10 10 10 24 24 24 5 5 7 7 6 6 14 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 9 9 9 12 12 12 10 10 10 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 5 11 20 10 13 24 11 12 21 12 25 26 1 11 20 1 11 20 7 16 7 16 6 27 6 27 5 27 14 17 5 16 8 30 4 16 4 16 7 30 7 30 31 32 33 31 32 33 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 1 13 24 1 13 24 1 13 24 3 25 26 3 25 26 3 25 26 6 17 6 17 4 8 4 -109.7572 11.3525 133.7971 12.7255 135.6518 -103.4363 -177.2234 -63.2073 59.5956 -88.1141 34.9628 153.3613 175.2017 57.9499 -68.4318 -11.2918 -128.5435 105.0747 -4.2532 175.5257 -178.8582 0.9206 -175.6385 3.6647 -1.0621 178.2411 0.7102 -178.5576 -0.0907 179.4845 179.7705 0.0381 0.203 -179.8817 179.934 -0.2264 -0.111 179.7286 -0.1011 179.9819 179.9448 0.0278 118.7078 -0.3229 -119.3617 -61.335 179.6343 60.5954 -30.8751 -154.2112 84.5254 86.9585 -36.3776 -157.6411 -149.6891 86.9748 -34.2886 157.8869 -80.0202 41.9098 37.4566 159.5495 -78.5205 -78.7937 43.2992 165.2292 -150.6602 88.4803 -34.7849 -31.4525 -152.3121 84.4228 85.703 -35.1565 -158.4217 -177.8741 59.2657 -62.7269 -59.6426 177.4972 55.5046 62.5919 -60.2683 177.7391 -0.5392 179.8409 179.2384 -0.3815 0.7082 -179.1125 -179.751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999986 AuxInfo=1/0/N:19,11,13,18,15,10,12,9,16,14,17,6,7,8,5,3,2,4,1/CRV:4.3,5.3,9.3,10.3,11.3,12.2,13.2,18.1/rA:33OOOO1NN2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s9s10;s1s10;s3s12;s5s7;s5s6;s6s14;s4s8s16;s7s8;s8;s9;s10;s11;s11;s12;s13;s13;s15;s2;s3;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.336372 0.000000 3.662577 3.744912 0.000000 6.895311 8.830208 8.109008 0.000000 2.332842 4.608769 4.812557 4.683056 0.000000 4.068337 6.641303 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85939 0.94297 0.89584 1.07639 1.22369 1.13933 0.24976 0.41267 0.33333 1.13230 0.85949 0.94404 0.90382 1.08662 1.19339 1.18069 0.30860 0.44599 0.38946 1.13229 0.85955 0.94268 0.89561 1.00751 1.33204 1.12220 0.21660 0.52799 0.39515 1.13242 0.85924 0.97155 0.83720 1.17073 1.18132 1.06610 0.30710 0.31270 0.36714 1.15929 0.83085 0.83335 0.72839 0.99069 0.97962 1.09165 0.12977 0.10668 0.37434 1.15983 0.83023 0.89227 0.77265 0.91784 1.12059 0.86301 -0.02932 0.26904 0.24001 1.15967 0.83041 0.87962 0.73123 0.98702 1.05884 0.90534 0.02731 0.19350 0.26172 1.15933 0.83096 0.83562 0.70815 0.97396 0.98049 1.09249 0.12450 0.07847 0.39775 1.17451 0.81402 0.75723 0.55235 0.71810 0.81627 0.98155 0.01510 0.03707 0.17152 1.17443 0.81410 0.74781 0.55968 0.79535 0.80840 0.95563 0.01959 0.03122 0.20975 1.17423 0.81414 0.72592 0.65368 0.92744 0.90267 0.86629 0.17841 0.16228 0.09645 1.17450 0.81390 0.75576 0.53826 0.88445 0.91023 0.75006 0.17791 0.04021 0.05634 1.17439 0.81420 0.74862 0.60626 0.87354 0.92196 0.80637 0.17523 0.14953 0.11020 1.17428 0.81409 0.76221 0.30001 0.84407 0.90173 0.84305 -0.00553 0.07457 0.18440 1.17445 0.81414 0.78102 0.45168 0.93098 0.78658 0.83676 0.10673 0.10814 0.20988 1.17423 0.81399 0.75248 0.41867 0.90418 0.85412 0.87466 -0.00918 0.09802 0.22199 1.17446 0.81389 0.79112 0.19336 0.91768 0.81910 0.79037 0.10072 0.04449 0.14695 1.17444 0.81431 0.77985 0.43289 0.86442 0.90062 0.79412 0.12089 0.12837 0.18966 1.17422 0.81440 0.73163 0.71419 0.77588 0.98527 0.93467 0.08759 0.22632 0.18729 0.51137 0.21655 0.51514 0.23534 0.50305 0.21576 0.50142 0.22857 0.51196 0.23214 0.51674 0.26777 0.51345 0.25070 0.50918 0.20176 0.49201 0.16168 0.49279 0.16210 0.50944 0.24530 0.51064 0.24777 0.49619 0.21268 0.51051 0.24700 -2.7529 4.2109 -1.3853 5.2181 -87.9378 -122.8006 -111.4530 24.5474 -0.8430 -3.3205 19.4593 -15.4035 -4.0559 24.5474 -0.8430 -3.3205 -24.8904 5.6847 5.9836 -14.4018 32.8417 -53.0412 23.1427 14.5037 -4.1276 8.4163 -4558.9707 -1366.3443 -602.9550 545.3641 84.9956 265.9529 39.9213 -71.0981 16.9678 -1179.7060 -1015.5385 -302.8156 -62.8344 -24.0671 -16.8943 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 0 252.14209999999986 AuxInfo=1/0/N:19,11,13,18,15,10,12,9,16,14,17,6,7,8,5,3,2,4,1/CRV:4.3,5.3,9.3,10.3,11.3,12.2,13.2,18.1/rA:33OOOO1NN2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s9s10;s1s10;s3s12;s5s7;s5s6;s6s14;s4s8s16;s7s8;s8;s9;s10;s11;s11;s12;s13;s13;s15;s2;s3;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683407 0.000000 3.763225 3.053458 0.000000 6.996002 8.508494 9.103768 0.000000 2.392726 4.552449 5.277524 4.698041 0.000000 4.145417 6.373388 6.401074 3.140860 2.294407 0.000000 4.518488 5.396287 7.106234 4.242360 2.483853 3.657773 0.000000 6.426770 7.418985 8.778232 2.373689 4.060045 3.772674 2.420266 0.000000 1.470924 3.692321 4.715084 6.147212 1.493885 3.730669 3.118220 5.206797 0.000000 2.425797 1.455685 2.955790 7.294614 3.153589 4.973912 4.390450 6.374878 2.402800 0.000000 2.415928 2.467223 4.415826 6.773129 2.526150 4.716267 3.242488 5.502630 1.541286 1.538101 0.000000 1.494062 2.503106 2.433462 7.801754 3.338713 5.037779 5.205827 7.166470 2.406777 1.550334 2.404609 0.000000 2.482795 3.330089 1.483009 8.112147 4.117266 5.217053 6.226342 7.880105 3.617741 2.577239 3.763136 1.532364 0.000000 3.746148 5.279376 6.397496 3.690998 1.396063 2.320909 1.380700 2.680809 2.582179 4.026698 3.180270 4.570738 5.366975 0.000000 2.810288 5.368886 5.332209 4.384591 1.406453 1.346336 3.587658 4.498242 2.595965 3.922271 3.726251 3.774166 4.054067 2.240382 0.000000 4.569507 6.318894 6.977555 2.452727 2.245327 1.402301 2.509533 2.403190 3.703254 5.012997 4.443757 5.423974 5.901448 1.419404 2.173410 0.000000 5.993214 7.431449 8.270421 1.259087 3.625697 2.579225 2.988605 1.475473 5.018292 6.228093 5.588318 6.799501 7.276682 2.487894 3.600053 1.452232 0.000000 5.796153 6.523883 8.247444 3.649638 3.603180 4.131772 1.333211 1.386857 4.429043 5.586391 4.519444 6.474919 7.403654 2.260421 4.451763 2.759526 2.525232 0.000000 7.907084 8.709665 10.161707 2.792597 5.542606 5.067562 3.740409 1.482591 6.665988 7.752860 6.875538 8.618799 9.316653 4.161779 5.923498 3.773099 2.522087 2.475542 0.000000 2.093090 4.494575 5.631479 6.458130 2.114551 4.227681 3.246943 5.378741 1.102986 3.356760 2.225896 3.223419 4.499052 2.934852 3.189192 4.092099 5.313330 4.520364 6.790201 0.000000 2.885671 2.121836 3.012645 6.619581 3.005081 4.407620 4.261283 5.918430 2.803801 1.111402 2.190999 2.185570 2.655429 3.738368 3.540480 4.491201 5.645652 5.320474 7.264020 3.877944 0.000000 3.357276 2.947610 5.173415 6.253779 2.667545 4.681216 2.522466 4.746761 2.208944 2.228615 1.098868 3.394653 4.613769 2.807550 3.957079 4.110173 5.043422 3.684634 6.036098 2.778840 2.497614 0.000000 2.868381 2.579528 4.802997 7.726123 3.438045 5.703124 3.916694 6.293993 2.176022 2.162912 1.104425 2.774507 4.270137 4.068370 4.660757 5.402153 6.510704 5.179054 7.619062 2.429639 3.081351 1.792457 0.000000 2.121277 2.583470 2.709079 8.798296 4.209716 6.052534 5.895605 8.014653 3.011248 2.175796 2.834934 1.109958 2.184127 5.417106 4.756155 6.383932 7.751348 7.202970 9.459225 3.565000 3.069144 3.895990 2.763353 0.000000 2.758348 4.286059 2.151436 8.652232 4.657798 5.609991 6.936643 8.565264 4.130424 3.543718 4.545063 2.199319 1.106522 5.994902 4.416236 6.452307 7.868284 8.132554 10.021837 4.846742 3.711460 5.475499 4.946114 2.553594 0.000000 2.768804 3.760971 2.073638 7.292009 3.765618 4.455060 5.905491 7.283180 3.684936 2.808312 3.943279 2.183457 1.102459 4.914771 3.451334 5.229316 6.554970 6.973815 8.685652 4.663706 2.444498 4.610031 4.682556 3.104094 1.798979 0.000000 2.513928 5.429019 4.839128 5.306002 2.178707 2.166818 4.574565 5.580508 2.884327 4.002981 4.080178 3.456194 3.458033 3.272626 1.085243 3.231582 4.628285 5.513101 6.997052 3.485468 3.702685 4.550200 4.927953 4.404003 3.603697 2.893591 0.000000 4.061069 0.994646 2.353796 8.943677 5.097134 6.704874 6.166623 8.056327 4.342605 1.978844 3.306037 2.676369 3.034006 5.904553 5.705094 6.805364 7.941713 7.267901 9.348620 5.219727 2.347991 3.814181 3.501957 2.767708 3.991462 3.483556 5.631427 0.000000 4.172520 3.478352 0.989551 9.992893 5.979166 7.207384 7.833328 9.618472 5.243585 3.580498 4.952394 2.844999 2.038609 7.161840 6.067601 7.805470 9.134465 9.024954 11.022015 6.050067 3.852939 5.801188 5.151232 2.744961 2.297600 2.867678 5.495010 2.772722 0.000000 6.590218 6.967319 8.980795 4.483757 4.542632 5.226140 2.088015 2.110292 5.162423 6.199213 5.045270 7.195456 8.222762 3.271183 5.498320 3.852781 3.479556 1.094665 2.609007 5.158576 6.018989 4.113736 5.546693 7.831135 8.987889 7.862044 6.543220 7.770050 9.730424 0.000000 8.330448 8.663503 10.284368 3.536866 6.023711 5.711703 4.069991 2.137059 7.065187 7.852886 7.041609 8.878192 9.578575 4.649537 6.499571 4.403980 3.248745 2.797135 1.103208 7.275981 7.329866 6.101414 7.769734 9.704631 10.371464 8.952141 7.574799 9.290243 11.161225 2.669442 0.000000 8.345872 9.340919 10.521325 2.227701 5.953639 5.039163 4.507186 2.089606 7.216495 8.311402 7.552580 9.089965 9.641735 4.641529 6.084360 3.918387 2.488691 3.358805 1.100911 7.391508 7.726479 6.780860 8.373209 9.997008 10.301348 8.917611 7.116655 9.907232 11.410029 3.667462 1.798153 0.000000 8.340261 9.285472 10.863534 3.544706 6.021329 5.707157 4.066147 2.136741 7.038023 8.332210 7.299015 9.151548 9.961590 4.647836 6.491776 4.403669 3.252642 2.791706 1.103191 6.992992 7.960116 6.473662 7.931981 9.922440 10.624537 9.402986 7.559724 9.993829 11.682357 2.660220 1.805701 1.798340 0.000000 0.8603364 0.1914617 0.1746842 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8880 LenP2D= 29036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.62D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.941051816540 -945.912939573117 0.028112243423 -945.869579559025 0.043360014091 -945.905441531008 -0.035861971983 -946.248459790205 -0.343018259196 -946.258800762885 -0.010340972681 -946.265718820125 -0.006918057240 -946.266838800870 -0.001119980745 -946.266941665703 -0.000102864833 -946.266987382965 -0.000045717261 -946.266989438600 -0.000002055635 -946.266808658000 0.000180780600 -946.266809067091 -0.000000409091 -946.266808951959 0.000000115132 -946.266809369841 -0.000000417881 -946.266809387624 -0.000000017784 -946.266809388143 -0.000000000518 -946.266809388417 -0.000000000274 -946.266809388398 0.000000000019 -946.266809388 19 9.425469390685e+02 -5.174709467935e+03 1.804784114038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08307490e+00 1.65668866e+00 -5.45008997e-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 8 8 8 8 7 7 7 7 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 -0.004701494 -0.000578237 0.019881345 -0.014046350 0.023464408 -0.000347180 -0.011122808 -0.000300957 -0.025343983 0.045141883 -0.065670716 -0.005358212 0.008247499 -0.009414938 -0.002757428 0.002208192 -0.007236010 0.000120439 -0.010724165 -0.001139940 0.003913154 -0.004676609 0.021137273 -0.001102489 0.009283066 -0.002223581 0.013477763 -0.003761665 -0.005194287 0.002134045 0.013178050 0.013072788 -0.002816957 0.003659412 -0.010907661 -0.003559849 0.007296723 -0.000389496 0.001768807 0.016287072 0.002111264 -0.004158302 0.003700711 0.019315863 -0.002093768 -0.013412864 0.002836347 0.004455123 -0.034311306 0.053623097 0.003078710 0.002199309 -0.006503782 -0.000072177 0.006855574 -0.007571293 -0.001117763 0.004025606 0.001358492 -0.009441791 0.002636368 -0.004772632 0.003761181 -0.001071665 -0.004549747 0.004718810 -0.003292457 -0.008471082 -0.001241486 0.001007662 -0.000089142 -0.009065329 0.001843210 -0.000829189 0.004962180 -0.000521655 0.002023977 0.006845164 -0.000791035 -0.001174378 0.000717866 -0.006164035 -0.001688995 -0.005907219 -0.007833386 -0.001618152 0.001297229 -0.000016868 -0.006760814 0.000894576 -0.001837341 0.001767975 -0.000790836 -0.008034798 0.004366664 0.001941134 -0.001249833 0.002006881 0.001207244 0.065670716 0.012649851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.285288191614 -946.285304350275 -0.000016158661 -946.285303795993 0.000000554282 -946.285304581310 -0.000000785317 -946.285304585762 -0.000000004452 -946.285304600456 -0.000000014694 -946.285304600760 -0.000000000304 -946.285304600842 -0.000000000082 -946.285304600860 -0.000000000019 -946.285304601 9 9.421346929231e+02 -5.144062735637e+03 1.789538473441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797882 -18.795672 -18.769314 -18.742915 -14.074737 -14.073721 -14.024298 -14.004206 -10.019440 -10.015066 -9.996116 -9.985670 -9.971671 -9.971323 -9.970760 -9.969101 -9.942739 -9.942311 -9.918132 -0.986538 -0.966802 -0.958406 -0.948598 -0.938960 -0.914463 -0.850201 -0.826886 -0.731070 -0.721629 -0.711964 -0.672711 -0.641456 -0.619494 -0.593388 -0.577558 -0.555247 -0.535144 -0.521872 -0.497429 -0.484649 -0.479701 -0.463177 -0.455230 -0.449731 -0.440878 -0.432117 -0.415600 -0.411327 -0.402241 -0.396317 -0.384738 -0.371186 -0.369679 -0.359053 -0.355593 -0.349349 -0.341287 -0.337835 -0.320958 -0.311114 -0.289826 -0.267160 -0.263666 -0.260210 -0.250257 -0.241085 -0.229250 -0.221037 -0.216232 -0.205687 -0.075950 -0.054990 -0.016306 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13241 0.85931 0.94645 0.92402 1.01694 1.21389 1.17107 0.23381 0.40987 0.37491 1.13235 0.85945 0.94634 0.91381 1.12648 1.12245 1.19096 0.34790 0.39701 0.39530 1.13236 0.85952 0.94522 0.91368 0.99747 1.32733 1.10718 0.22806 0.53503 0.40817 1.13253 0.85916 0.97571 0.86053 1.16518 1.15970 1.04950 0.32754 0.33280 0.37648 1.15926 0.83088 0.83363 0.71225 0.98832 0.98595 1.10158 0.12101 0.08085 0.38693 1.15988 0.83018 0.89558 0.78198 0.91485 1.10834 0.86567 -0.03437 0.25692 0.25641 1.15970 0.83037 0.88281 0.73513 0.99603 1.04265 0.90961 0.03476 0.15424 0.28348 1.15931 0.83098 0.83502 0.70199 0.97753 0.97773 1.09548 0.11163 0.07472 0.40549 1.17451 0.81406 0.75379 0.57033 0.72395 0.81257 0.97056 0.00728 0.04480 0.18018 1.17442 0.81411 0.74198 0.54927 0.83489 0.84707 0.87067 0.04566 0.09873 0.11842 1.17424 0.81413 0.72670 0.65060 0.93183 0.89316 0.86548 0.21583 0.11354 0.11270 1.17450 0.81396 0.75132 0.53574 0.84700 0.91431 0.77649 0.08914 0.08189 0.07855 1.17443 0.81417 0.74717 0.63097 0.86135 0.90895 0.81185 0.19817 0.11153 0.12977 1.17426 0.81406 0.76379 0.29267 0.84100 0.90548 0.85322 -0.00952 0.05141 0.20495 1.17442 0.81415 0.78045 0.44369 0.93247 0.80561 0.82614 0.12768 0.11024 0.20750 1.17423 0.81398 0.75320 0.41719 0.90630 0.85487 0.86898 -0.03174 0.09630 0.22720 1.17453 0.81394 0.78868 0.23141 0.90896 0.80551 0.77638 0.10238 0.03681 0.16447 1.17441 0.81430 0.78041 0.42337 0.86786 0.91461 0.78778 0.12002 0.12737 0.19181 1.17422 0.81437 0.73371 0.71541 0.76710 0.98729 0.94286 0.08155 0.21577 0.19053 0.51621 0.21215 0.51470 0.26354 0.50669 0.19812 0.50817 0.24511 0.51357 0.25268 0.51378 0.25651 0.51421 0.24774 0.50867 0.20163 0.47810 0.16846 0.48666 0.15641 0.51400 0.23752 0.50984 0.24836 0.50000 0.20722 0.50985 0.24872 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N N 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 -0.282686 -0.432040 -0.454022 -0.239126 -0.200675 -0.035434 -0.028768 -0.169882 -0.052030 -0.095229 -0.498213 -0.062905 -0.388352 0.108670 -0.222348 -0.080517 0.196937 -0.201946 -0.622815 0.271636 0.221768 0.295182 0.246729 0.233753 0.229709 0.238049 0.289698 0.353436 0.356935 0.248473 0.241801 0.292781 0.241429 0.00000 -1.35056136e+00 1.62621996e+00 2.79706776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4328 4.1334 0.7109 5.4198 -84.9069 -124.1308 -113.9865 27.9156 -4.8471 0.4899 22.7679 -16.4561 -6.3118 27.9156 -4.8471 0.4899 -90.0665 8.2682 19.6200 -4.5380 55.2920 1.5845 24.1547 2.2170 18.8804 -11.5136 -4843.9388 -1237.3846 -538.4944 461.0684 -98.2544 127.2732 65.4853 -105.7994 52.0586 -1315.0005 -1158.1193 -301.6389 -30.5216 -92.8632 -29.6903 0 -946.2853046 6.481E-9 4.001E-5 16.9273549,-12.2347118,-4.6926431,20.7545853,-3.6036921,0.3642326 C01[X(C11H14N4O4)] -1.3505614 1.62622 0.2797068 @ 0.000038051 0.000016395 -0.000004416 0.000060272 0.000004959 0.000015777 0.000008987 0.000037861 -0.000038749 0.000111835 -0.000102497 -0.000046489 0.000094637 -0.000001996 0.000041634 0.000026426 -0.000050710 0.000007415 -0.000026644 0.000011698 0.000024837 0.000035013 0.000077866 -0.000002719 -0.000071121 -0.000056285 0.000033323 -0.000047255 -0.000006246 0.000001088 -0.000000340 0.000034033 0.000026458 -0.000011907 0.000047978 -0.000036695 0.000000621 -0.000028238 0.000037110 -0.000019024 -0.000034155 -0.000044907 -0.000084571 0.000015793 -0.000045681 0.000078206 0.000001710 -0.000019793 -0.000200966 0.000095106 0.000053468 0.000012173 -0.000035507 -0.000005545 0.000016638 -0.000032644 0.000024755 0.000019382 0.000011209 0.000000832 0.000010592 0.000016861 -0.000009927 0.000014153 -0.000006237 0.000010997 -0.000001707 -0.000008585 -0.000000935 -0.000000707 -0.000019992 0.000014492 -0.000000950 0.000000951 -0.000014144 -0.000007171 0.000007163 -0.000005091 0.000004596 0.000000438 0.000004225 -0.000053271 -0.000011172 -0.000016236 -0.000002108 -0.000005182 0.000009593 0.000007464 0.000006218 0.000010708 0.000010254 -0.000002812 -0.000007394 -0.000006101 -0.000007195 -0.000006668 -0.000015456 0.000023217 -0.000011322 252.14209999999986 AuxInfo=1/0/N:19,11,13,18,15,10,12,9,16,14,17,6,7,8,5,3,2,4,1/CRV:4.3,5.3,9.3,10.3,11.3,12.2,13.2,18.1/rA:33OOOO1NN2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s9s10;s1s10;s3s12;s5s7;s5s6;s6s14;s4s8s16;s7s8;s8;s9;s10;s11;s11;s12;s13;s13;s15;s2;s3;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254695 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:19,11,13,18,15,10,12,9,16,14,17,6,7,8,5,3,2,4,1/CRV:4.3,5.3,9.3,10.3,11.3,12.2,13.2,18.1/rA:33OOOO1NN2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s9s10;s1s10;s3s12;s5s7;s5s6;s6s14;s4s8s16;s7s8;s8;s9;s10;s11;s11;s12;s13;s13;s15;s2;s3;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20764.inp" -scrdir="/scratch/" chk=000254695-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 000254695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 2 2 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 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| 0.000519 0.000106 0.081727 0.030082 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.959236e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.1042685563 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999986 AuxInfo=1/0/N:19,11,13,18,15,10,12,9,16,14,17,6,7,8,5,3,2,4,1/CRV:4.3,5.3,9.3,10.3,11.3,12.2,13.2,18.1/rA:33OOOO1NN2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s9s10;s1s10;s3s12;s5s7;s5s6;s6s14;s4s8s16;s7s8;s8;s9;s10;s11;s11;s12;s13;s13;s15;s2;s3;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683407 0.000000 3.763225 3.053458 0.000000 6.996002 8.508494 9.103768 0.000000 2.392725 4.552449 5.277524 4.698041 0.000000 4.145417 6.373388 6.401075 3.140859 2.294407 0.000000 4.518488 5.396287 7.106234 4.242360 2.483853 3.657773 0.000000 6.426769 7.418986 8.778232 2.373689 4.060045 3.772674 2.420265 0.000000 1.470923 3.692322 4.715085 6.147212 1.493885 3.730669 3.118221 5.206797 0.000000 2.425796 1.455685 2.955790 7.294613 3.153588 4.973911 4.390450 6.374878 2.402800 0.000000 2.415928 2.467223 4.415826 6.773129 2.526150 4.716268 3.242488 5.502630 1.541287 1.538101 0.000000 1.494061 2.503106 2.433463 7.801753 3.338713 5.037779 5.205827 7.166469 2.406777 1.550334 2.404609 0.000000 2.482795 3.330089 1.483009 8.112147 4.117266 5.217053 6.226342 7.880105 3.617741 2.577238 3.763136 1.532364 0.000000 3.746148 5.279375 6.397496 3.690999 1.396063 2.320910 1.380700 2.680810 2.582179 4.026697 3.180270 4.570737 5.366975 0.000000 2.810288 5.368886 5.332210 4.384591 1.406453 1.346336 3.587657 4.498242 2.595965 3.922270 3.726251 3.774165 4.054067 2.240382 0.000000 4.569507 6.318894 6.977556 2.452726 2.245328 1.402301 2.509533 2.403190 3.703255 5.012997 4.443758 5.423974 5.901448 1.419405 2.173410 0.000000 5.993214 7.431449 8.270421 1.259086 3.625698 2.579225 2.988605 1.475474 5.018293 6.228093 5.588319 6.799500 7.276682 2.487895 3.600053 1.452232 0.000000 5.796152 6.523884 8.247444 3.649637 3.603180 4.131772 1.333211 1.386857 4.429043 5.586390 4.519444 6.474919 7.403653 2.260421 4.451763 2.759526 2.525232 0.000000 7.907085 8.709666 10.161708 2.792596 5.542607 5.067562 3.740409 1.482592 6.665989 7.752860 6.875539 8.618800 9.316653 4.161780 5.923498 3.773099 2.522088 2.475543 0.000000 2.093090 4.494575 5.631479 6.458130 2.114551 4.227680 3.246943 5.378741 1.102986 3.356759 2.225896 3.223418 4.499051 2.934851 3.189192 4.092100 5.313330 4.520364 6.790202 0.000000 2.885671 2.121836 3.012646 6.619581 3.005081 4.407620 4.261283 5.918430 2.803801 1.111402 2.191000 2.185570 2.655429 3.738368 3.540480 4.491202 5.645652 5.320474 7.264020 3.877944 0.000000 3.357276 2.947610 5.173415 6.253779 2.667545 4.681216 2.522467 4.746761 2.208945 2.228615 1.098868 3.394653 4.613769 2.807550 3.957079 4.110174 5.043422 3.684634 6.036098 2.778840 2.497613 0.000000 2.868381 2.579528 4.802997 7.726123 3.438046 5.703125 3.916694 6.293994 2.176022 2.162912 1.104425 2.774507 4.270136 4.068369 4.660757 5.402154 6.510705 5.179055 7.619063 2.429640 3.081351 1.792457 0.000000 2.121278 2.583469 2.709079 8.798296 4.209715 6.052534 5.895605 8.014653 3.011248 2.175796 2.834934 1.109959 2.184127 5.417105 4.756155 6.383932 7.751348 7.202970 9.459225 3.565000 3.069144 3.895989 2.763353 0.000000 2.758348 4.286058 2.151437 8.652232 4.657798 5.609992 6.936643 8.565264 4.130424 3.543718 4.545063 2.199319 1.106523 5.994902 4.416236 6.452307 7.868284 8.132554 10.021838 4.846742 3.711461 5.475499 4.946114 2.553594 0.000000 2.768804 3.760971 2.073639 7.292008 3.765618 4.455060 5.905491 7.283180 3.684936 2.808312 3.943280 2.183457 1.102459 4.914770 3.451334 5.229316 6.554970 6.973815 8.685652 4.663706 2.444499 4.610031 4.682556 3.104094 1.798980 0.000000 2.513927 5.429019 4.839128 5.306002 2.178707 2.166819 4.574565 5.580509 2.884327 4.002980 4.080178 3.456193 3.458032 3.272626 1.085243 3.231582 4.628286 5.513101 6.997053 3.485468 3.702685 4.550200 4.927954 4.404003 3.603697 2.893591 0.000000 4.061069 0.994645 2.353796 8.943676 5.097133 6.704874 6.166622 8.056327 4.342605 1.978843 3.306036 2.676369 3.034005 5.904552 5.705094 6.805364 7.941713 7.267900 9.348620 5.219726 2.347990 3.814180 3.501957 2.767707 3.991461 3.483556 5.631426 0.000000 4.172521 3.478352 0.989551 9.992893 5.979167 7.207385 7.833329 9.618473 5.243585 3.580498 4.952395 2.845000 2.038610 7.161840 6.067601 7.805471 9.134466 9.024954 11.022016 6.050067 3.852939 5.801188 5.151231 2.744961 2.297601 2.867679 5.495010 2.772722 0.000000 6.590218 6.967319 8.980796 4.483757 4.542632 5.226139 2.088015 2.110293 5.162424 6.199213 5.045270 7.195456 8.222762 3.271183 5.498320 3.852782 3.479556 1.094666 2.609007 5.158576 6.018989 4.113736 5.546693 7.831135 8.987889 7.862044 6.543220 7.770050 9.730425 0.000000 8.330448 8.663503 10.284368 3.536866 6.023711 5.711703 4.069990 2.137059 7.065188 7.852885 7.041609 8.878192 9.578575 4.649537 6.499570 4.403980 3.248745 2.797135 1.103208 7.275981 7.329866 6.101414 7.769734 9.704631 10.371464 8.952141 7.574799 9.290242 11.161225 2.669442 0.000000 8.345871 9.340919 10.521325 2.227701 5.953638 5.039162 4.507185 2.089606 7.216495 8.311401 7.552580 9.089964 9.641734 4.641529 6.084360 3.918386 2.488690 3.358805 1.100911 7.391507 7.726478 6.780860 8.373209 9.997008 10.301348 8.917610 7.116655 9.907231 11.410029 3.667462 1.798154 0.000000 8.340261 9.285472 10.863534 3.544705 6.021329 5.707156 4.066147 2.136741 7.038023 8.332209 7.299015 9.151548 9.961590 4.647836 6.491776 4.403669 3.252641 2.791706 1.103191 6.992993 7.960116 6.473663 7.931981 9.922440 10.624537 9.402986 7.559724 9.993829 11.682358 2.660220 1.805701 1.798339 0.000000 C11H14N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:19,11,13,18,15,10,12,9,16,14,17,6,7,8,5,3,2,4,1/CRV:4.3,5.3,9.3,10.3,11.3,12.2,13.2,18.1/rA:33OOOO1NN2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s9s10;s1s10;s3s12;s5s7;s5s6;s6s14;s4s8s16;s7s8;s8;s9;s10;s11;s11;s12;s13;s13;s15;s2;s3;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8603364 0.1914617 0.1746842 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= 10153 NPrTT= 52444 LenC2= 8880 LenP2D= 29036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.62D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.965043694142 -945.235024811729 0.730018882413 -945.877387056064 -0.642362244335 -946.177865873254 -0.300478817191 -946.251812479789 -0.073946606535 -946.280212246539 -0.028399766750 -946.284369447271 -0.004157200732 -946.285011285266 -0.000641837994 -946.285165607292 -0.000154322026 -946.285177507004 -0.000011899712 -946.285238069589 -0.000060562585 -946.285237801748 0.000000267841 -946.285238492199 -0.000000690452 -946.285238609426 -0.000000117227 -946.285238657896 -0.000000048469 -946.285238665850 -0.000000007954 -946.285238666217 -0.000000000367 -946.285238666272 -0.000000000055 -946.285238666274 -0.000000000002 -946.285238666 19 9.421349214293e+02 -5.144062815473e+03 1.789538386821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.74D+02 9.76D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.63D+02 2.39D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.13D-01 6.65D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 5.50D-04 2.52D-03. 83 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 9.89D-08 2.94D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.79D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.098 9.725 152.427 -16.005 4.894 101.723 369.388 -1.822 319.220 -53.204 23.972 180.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.700S 2018-02-14T01:02:23.000+01:00 -18.79789 -18.79564 -18.76932 -18.74292 -14.07477 -14.07372 -14.02429 -14.00421 -10.01945 -10.01506 -9.99612 -9.98567 -9.97165 -9.97131 -9.97076 -9.96911 -9.94274 -9.94231 -9.91813 -0.98654 -0.96680 -0.95839 -0.94860 -0.93896 -0.91446 -0.85020 -0.82689 -0.73106 -0.72163 -0.71197 -0.67271 -0.64145 -0.61950 -0.59339 -0.57756 -0.55525 -0.53515 -0.52187 -0.49742 -0.48465 -0.47969 -0.46318 -0.45522 -0.44974 -0.44088 -0.43211 -0.41560 -0.41133 -0.40225 -0.39632 -0.38474 -0.37119 -0.36968 -0.35905 -0.35559 -0.34935 -0.34129 -0.33784 -0.32096 -0.31111 -0.28982 -0.26716 -0.26367 -0.26020 -0.25027 -0.24108 -0.22925 -0.22104 -0.21624 -0.20569 -0.07596 -0.05499 -0.01631 -0.01382 0.03096 0.05470 0.06371 0.07253 0.07870 0.08273 0.08874 0.09226 0.09700 0.10197 0.10643 0.11061 0.11523 0.12214 0.12737 0.13083 0.14100 0.14723 0.16549 0.16668 0.17778 0.18382 0.19146 0.19427 0.20029 0.20283 0.21231 0.21963 0.22240 0.23505 0.23810 0.24722 0.25506 0.25931 0.26684 0.27717 0.28831 0.28987 0.30245 0.30374 0.31122 0.31386 0.31945 0.32551 0.32944 0.33893 0.34508 0.35988 0.37108 0.37436 0.38485 0.39438 0.40687 0.41229 0.41883 0.42346 0.42953 0.44742 0.45583 0.46266 0.46760 0.49020 0.50463 0.51255 0.51724 0.53140 0.54902 0.56528 0.58038 0.61523 0.62821 0.63252 0.64854 0.65854 0.67387 0.68576 0.71870 0.73100 0.74437 0.74878 0.77194 0.78372 0.79573 0.81179 0.81368 0.81866 0.83205 0.83736 0.86529 0.88137 0.89148 0.90776 0.92376 0.92979 0.93565 0.96270 0.97676 0.98606 1.00314 1.01074 1.02683 1.04492 1.05194 1.07577 1.09615 1.11612 1.12139 1.13410 1.13828 1.17444 1.18492 1.19741 1.22569 1.23526 1.25320 1.28106 1.34240 1.37639 1.43380 1.47447 1.51656 1.62541 1.71308 1.71561 1.77874 22.33653 22.40688 22.43047 22.49141 22.49434 22.53725 22.55803 22.58355 22.59797 22.64314 22.69726 31.44253 31.48587 31.51421 31.55778 41.43537 41.51408 41.53807 41.56223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N N N 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 -0.282698 -0.432077 -0.454050 -0.239126 -0.200718 -0.035433 -0.028728 -0.169806 -0.052243 -0.095243 -0.498378 -0.062320 -0.388531 0.108650 -0.222269 -0.080494 0.196865 -0.201963 -0.622853 0.271726 0.221782 0.295226 0.246781 0.233636 0.229659 0.238075 0.289657 0.353434 0.356914 0.248477 0.241814 0.292802 0.241433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N C C C C C C C C C C C -0.282698 -0.078643 -0.097136 -0.239126 -0.200718 -0.035433 -0.028728 -0.169806 0.219482 0.126539 0.043629 0.171316 0.079204 0.108650 0.067388 -0.080494 0.196865 0.046514 0.153195 0.00000 -1.31797048e+00 1.55789563e+00 6.17878382e-01 2.20097995e+02 9.72500052e+00 1.52427303e+02 -1.60049161e+01 4.89354575e+00 1.01722681e+02 -13.1367 -8.3777 -4.8984 -0.0008 -0.0008 -0.0008 5.2951 33.2882 54.1139 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 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 3.0517 32.9385 54.1094 70.6016 97.3328 109.7526 113.9284 126.2604 180.6828 205.6546 233.8423 252.7601 268.1406 279.7949 312.8066 330.5425 339.1957 352.3367 378.0581 423.3276 461.9891 518.0451 525.2196 544.0121 555.7459 580.7955 601.6755 634.6490 657.6308 673.0110 688.0355 749.1688 770.6504 796.2663 827.0497 831.8366 884.3466 894.4463 912.7554 932.7959 942.1525 958.6926 991.8129 1002.8957 1034.7122 1041.6128 1058.6330 1060.8675 1115.6972 1124.2970 1137.5505 1160.8512 1177.6638 1183.3232 1203.1443 1232.8285 1257.2384 1268.0212 1282.6817 1293.4781 1304.8338 1307.9459 1316.9474 1321.5548 1347.2028 1352.2237 1356.2130 1380.9253 1384.7138 1396.4044 1416.3083 1457.6470 1470.8749 1474.6579 1475.7601 1496.7666 1497.5036 1537.2627 1671.8557 2962.6708 2988.3182 2999.5547 3008.4764 3038.5847 3056.6384 3092.7148 3095.7536 3119.5635 3127.7724 3152.6159 3266.0351 3507.9649 3583.1867 5.1931 7.1570 5.5330 1.1748 4.0193 4.0987 3.5686 4.9680 4.0744 5.0735 1.1112 4.8090 6.7034 5.1143 5.7045 3.8393 3.6502 5.1010 3.7936 4.5561 6.5962 2.6546 1.1419 3.8476 5.7678 6.4326 5.8214 5.2272 6.1641 7.9286 7.1430 5.6712 7.8370 7.0688 1.4307 2.1521 4.5724 1.4101 7.9281 2.4761 4.8123 2.6839 2.5674 3.3005 2.2942 2.4975 1.5400 5.0116 1.5543 1.3089 2.1563 2.6568 2.7077 2.6012 1.3782 1.5282 1.2603 1.6549 1.8813 3.6153 1.4396 1.2779 1.3472 2.5109 2.1569 1.3254 1.6514 1.4683 2.9700 1.5492 1.2594 4.3631 1.0950 1.0987 1.1064 4.9360 1.1007 5.5616 11.6372 1.0841 1.0859 1.0331 1.0616 1.0663 1.0865 1.1053 1.1035 1.1002 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