Gaussian 09 GINC-KIMIK2070 CBGUSER 000064245 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22088.inp" -scrdir="/scratch/" chk=000064245.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064245 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 33 34 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 31 32 1.4581 1.0193 1.0192 1.5472 1.5471 1.5471 1.5309 1.5387 1.5377 1.5377 1.0958 1.5387 1.5377 1.5378 1.0958 1.5388 1.5377 1.5376 1.0957 1.0948 1.0975 1.0975 1.0946 1.0977 1.0976 1.0969 1.097 1.0969 1.097 1.0969 1.0968 1.5229 1.0982 1.0982 1.0921 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 13 33 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 2 2 2 13 13 29 1 1 1 12 12 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 34 34 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 109.751 109.4635 106.2677 108.6275 108.6297 110.3025 108.6187 110.304 110.3069 109.2244 109.2179 109.7378 109.2418 109.727 109.6752 109.2171 109.2198 109.7432 109.2378 109.7282 109.6779 109.2153 109.2111 109.7007 109.2437 109.7263 109.7268 110.4453 112.0614 110.4004 106.9497 109.7948 107.0701 110.4553 110.3452 112.0329 109.7278 107.2227 106.941 110.4564 110.2452 110.2304 109.5701 109.5949 106.6677 110.0554 109.9363 110.0125 109.9393 110.0119 106.8334 110.0571 109.9752 109.9548 109.9767 109.9521 106.8737 110.0593 109.951 109.9741 109.9568 109.9797 106.8685 111.0024 109.8751 109.7929 109.8353 109.6705 106.564 109.9556 106.7756 106.7414 112.291 112.3299 108.4476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 33 33 33 34 34 34 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 2 2 2 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 31 32 12 31 32 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 13 29 30 13 29 30 13 29 30 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 1 31 32 1 31 32 1 31 32 -60.6487 61.4198 177.2566 -176.9164 -54.8478 60.989 58.9886 -60.1417 -179.3936 -58.9925 -178.1227 62.6253 179.9956 60.8653 -58.3866 -58.9953 179.5012 60.4675 58.9927 -62.5108 178.4556 179.9986 58.4951 -60.5385 58.9866 -62.2534 -179.7522 -59.0 179.76 62.2612 179.9958 58.7559 -58.7429 -58.3615 179.9522 63.0624 61.6397 -60.0467 -176.9364 -178.3672 59.9464 -56.9433 -59.7033 62.4829 178.3214 59.7144 -178.0994 -62.2609 179.9718 -57.842 57.9965 59.8357 -178.9263 -61.5423 -59.5673 61.6708 179.0548 -179.8328 -58.5947 58.7893 -59.8474 61.4635 178.8855 59.5595 -179.1296 -61.7076 179.8568 -58.8323 58.5896 59.7075 -178.4242 -62.6232 -59.7021 62.1662 177.9673 -179.9672 -58.099 57.7021 -59.8318 178.9319 61.5465 59.5666 -61.6697 -179.0551 179.8337 58.5975 -58.788 59.8314 -178.8967 -61.484 -59.5654 61.7065 179.1192 -179.8634 -58.5915 58.8212 -59.6959 61.9439 178.6664 59.7146 -178.6455 -61.9231 -179.9916 -58.3517 58.3707 59.8332 -61.4768 -178.898 -59.5571 179.1328 61.7116 -179.8868 58.8032 -58.6181 -59.8327 178.8989 61.4793 59.5603 -61.7082 -179.1277 179.8895 58.6211 -58.7984 -179.2334 62.0348 -60.5196 -57.5236 -176.2554 61.1901 59.271 -59.4608 177.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35847 LenC2= 7015 LenP2D= 24488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.34D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00422 0.00865 0.00916 0.00934 0.00942 0.01071 0.01083 0.01120 0.01501 0.02722 0.02759 0.03192 0.03885 0.04112 0.04120 0.04287 0.04345 0.04560 0.04599 0.04634 0.04635 0.04657 0.04723 0.04802 0.04849 0.04943 0.04986 0.05230 0.05250 0.05674 0.06100 0.06178 0.06220 0.07179 0.07212 0.07746 0.07755 0.07762 0.07804 0.07854 0.07946 0.08011 0.08116 0.08688 0.08735 0.08941 0.09106 0.09142 0.09481 0.09594 0.09702 0.12628 0.12759 0.14729 0.14762 0.15861 0.16265 0.22424 0.23588 0.24744 0.24839 0.25030 0.25352 0.25373 0.26154 0.26288 0.26308 0.27990 0.28321 0.28486 0.28754 0.29787 0.30939 0.33537 0.33884 0.33941 0.33944 0.33958 0.33970 0.34007 0.34018 0.34023 0.34026 0.34031 0.34039 0.34121 0.34150 0.34158 0.34244 0.34275 0.34585 0.34680 0.35129 0.43884 0.44513 RFO step: Lambda=-1.50381931D-08. 1 2 0.00078047 0.00000081 0.00000113 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.79754 1.93901 1.93718 2.94758 2.94590 2.95015 2.93584 2.93628 2.93552 2.93385 2.09490 2.93648 2.93598 2.93426 2.09482 2.93108 2.93392 2.93342 2.09460 2.09455 2.09775 2.09705 2.09497 2.09767 2.09701 2.09526 2.09582 2.09581 2.09563 2.09559 2.09565 2.91678 2.09542 2.10365 2.11066 2.09014 1.97768 1.99554 1.94779 1.89278 1.88522 1.95514 1.88693 1.95311 1.88835 1.90702 1.91445 1.90780 1.90937 1.91211 1.91304 1.90627 1.91589 1.90739 1.90893 1.91210 1.91322 1.90800 1.90632 1.91024 1.91132 1.91417 1.91373 1.93258 1.92179 1.91093 1.90859 1.92108 1.86779 1.93190 1.91212 1.91991 1.92369 1.90678 1.86840 1.94224 1.90919 1.90802 1.91827 1.91790 1.86664 1.91165 1.92050 1.91944 1.92055 1.91964 1.87179 1.90935 1.92095 1.92104 1.91977 1.92241 1.87011 1.90971 1.92043 1.92037 1.92270 1.92013 1.87027 2.04192 1.90882 1.88631 1.87181 1.89145 1.85504 1.91202 1.98032 1.87820 1.91374 1.91126 1.86670 -1.00420 1.14078 -3.08081 3.02038 -1.11783 0.94376 1.02300 -1.08988 -3.13886 -1.01806 -3.13093 1.10327 -3.09603 1.07428 -0.97470 -1.02446 3.13379 1.08446 1.01550 -1.10944 3.12442 3.09336 0.96842 -1.08091 1.02200 -1.10093 -3.13952 -1.02285 3.13741 1.09882 -3.14130 1.01896 -1.01963 -1.11776 3.03397 1.02153 1.01229 -1.11917 -3.13162 3.08930 0.95784 -1.05460 -1.04494 1.07573 3.12291 1.04802 -3.11449 -1.06732 -3.13722 -1.01655 1.03062 1.04803 -3.12176 -1.06356 -1.04805 1.06534 3.12354 3.13766 -1.03213 1.02607 -1.04371 1.06753 3.12491 1.04781 -3.12413 -1.06675 -3.13846 -1.02722 1.03016 1.04802 -3.11704 -1.06868 -1.04482 1.07330 3.12166 3.13957 -1.02549 1.02287 -1.04943 3.12040 1.06205 1.04770 -1.06566 -3.12402 -3.13808 1.03175 -1.02661 1.04355 -3.12486 -1.06800 -1.04766 1.06711 3.12397 3.13880 -1.02961 1.02724 -1.04491 1.07273 3.12237 1.04610 -3.11945 -1.06980 3.14141 -1.02414 1.02551 1.03776 -1.07420 -3.13169 -1.05017 3.12106 1.06357 3.13222 1.02026 -1.03724 -1.03865 3.13113 1.07304 1.05030 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0.00001 -0.00002 0.00003 -0.00001 0.00009 0.00006 -0.00007 0.00001 -0.00009 -0.00002 0.00003 0.00000 0.00005 -0.00007 0.00000 -0.00086 -0.00079 -0.00077 -0.00002 0.00006 0.00007 -0.00005 -0.00014 -0.00006 -0.00001 -0.00010 -0.00002 0.00003 -0.00006 0.00002 -0.00001 -0.00010 0.00000 -0.00007 -0.00016 -0.00006 -0.00006 -0.00016 -0.00006 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00006 -0.00002 -0.00150 -0.00147 -0.00144 -0.00146 -0.00144 -0.00141 -0.00144 -0.00142 -0.00139 0.00005 0.00007 0.00010 0.00004 0.00006 0.00009 0.00004 0.00007 0.00009 -0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00006 -0.00004 0.00004 0.00006 0.00010 0.00004 0.00007 0.00010 0.00003 0.00005 0.00009 -0.00001 0.00003 -0.00002 0.00002 0.00006 0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00006 0.00006 0.00008 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00098 -0.00104 -0.00103 -0.00093 -0.00099 -0.00098 -0.00106 -0.00112 -0.00111 2.79759 1.93908 1.93726 2.94768 2.94598 2.95021 2.93568 2.93615 2.93555 2.93388 2.09491 2.93633 2.93602 2.93427 2.09483 2.93100 2.93392 2.93344 2.09460 2.09456 2.09776 2.09706 2.09499 2.09767 2.09702 2.09525 2.09581 2.09581 2.09562 2.09558 2.09565 2.91686 2.09542 2.10365 2.11067 2.09014 1.97747 1.99528 1.94752 1.89276 1.88517 1.95516 1.88693 1.95317 1.88832 1.90705 1.91444 1.90784 1.90935 1.91209 1.91303 1.90626 1.91594 1.90743 1.90891 1.91207 1.91319 1.90800 1.90630 1.91024 1.91133 1.91416 1.91374 1.93259 1.92177 1.91087 1.90867 1.92110 1.86777 1.93190 1.91209 1.91984 1.92378 1.90682 1.86837 1.94225 1.90914 1.90798 1.91832 1.91791 1.86664 1.91165 1.92046 1.91945 1.92055 1.91961 1.87185 1.90935 1.92095 1.92102 1.91976 1.92241 1.87014 1.90972 1.92040 1.92037 1.92271 1.92011 1.87030 2.04190 1.90891 1.88637 1.87174 1.89146 1.85495 1.91200 1.98035 1.87820 1.91380 1.91120 1.86670 -1.00506 1.13999 -3.08159 3.02036 -1.11778 0.94383 1.02295 -1.09001 -3.13892 -1.01807 -3.13104 1.10325 -3.09600 1.07422 -0.97468 -1.02447 3.13369 1.08446 1.01543 -1.10960 3.12436 3.09329 0.96826 -1.08096 1.02198 -1.10098 -3.13953 -1.02282 3.13740 1.09886 -3.14132 1.01890 -1.01965 -1.11926 3.03250 1.02008 1.01082 -1.12061 -3.13303 3.08786 0.95643 -1.05599 -1.04489 1.07580 3.12301 1.04806 -3.11443 -1.06723 -3.13718 -1.01649 1.03072 1.04801 -3.12181 -1.06356 -1.04807 1.06530 3.12355 3.13769 -1.03213 1.02612 -1.04373 1.06750 3.12490 1.04781 -3.12414 -1.06674 -3.13852 -1.02729 1.03011 1.04806 -3.11698 -1.06858 -1.04478 1.07337 3.12177 3.13960 -1.02544 1.02296 -1.04944 3.12043 1.06203 1.04772 -1.06560 -3.12400 -3.13812 1.03175 -1.02665 1.04356 -3.12485 -1.06798 -1.04766 1.06711 3.12399 3.13886 -1.02955 1.02733 -1.04491 1.07271 3.12240 1.04611 -3.11946 -1.06977 3.14141 -1.02416 1.02553 1.03775 -1.07420 -3.13172 -1.05016 3.12107 1.06355 3.13221 1.02026 -1.03726 -1.03866 3.13116 1.07304 1.05030 -1.06307 -3.12119 -3.13181 1.03800 -1.02012 3.13050 0.94648 -1.09666 -1.00208 3.09709 1.05395 0.99380 -1.19022 3.04982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.005512 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.480988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 33 34 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 31 32 1.4804 1.0261 1.0251 1.5598 1.5589 1.5611 1.5536 1.5538 1.5534 1.5525 1.1086 1.5539 1.5537 1.5527 1.1085 1.5511 1.5526 1.5523 1.1084 1.1084 1.1101 1.1097 1.1086 1.11 1.1097 1.1088 1.1091 1.1091 1.109 1.1089 1.109 1.5435 1.1088 1.1132 1.1169 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 13 33 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 2 2 2 13 13 29 1 1 1 12 12 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 34 34 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 113.313 114.336 111.6003 108.4485 108.0152 112.021 108.1129 111.905 108.1943 109.2641 109.6897 109.3092 109.3987 109.556 109.6091 109.221 109.7726 109.2852 109.3736 109.5551 109.6192 109.3202 109.2241 109.4485 109.5104 109.6738 109.6489 110.7286 110.1107 109.4883 109.354 110.0699 107.0167 110.6896 109.5565 110.0029 110.2194 109.2503 107.0515 111.282 109.3886 109.3215 109.9089 109.8875 106.9507 109.5295 110.0363 109.9759 110.0394 109.987 107.2458 109.3975 110.0623 110.0673 109.9947 110.146 107.1491 109.4184 110.0326 110.029 110.1626 110.0154 107.1584 116.9932 109.3671 108.0776 107.2468 108.372 106.2862 109.5506 113.4639 107.6132 109.6495 109.5073 106.9542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 33 33 33 34 34 34 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 2 2 2 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 31 32 12 31 32 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 13 29 30 13 29 30 13 29 30 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 1 31 32 1 31 32 1 31 -57.5363 65.3618 -176.5175 173.0549 -64.0471 54.0737 58.6134 -62.4454 -179.8435 -58.3304 -179.3892 63.2127 -177.3894 61.5519 -55.8462 -58.6971 179.5528 62.1352 58.1839 -63.5661 179.0163 177.2363 55.4863 -61.9313 58.5562 -63.0786 -179.881 -58.6048 179.7605 62.958 -179.983 58.3822 -58.4202 -64.0428 173.8338 58.5291 57.9997 -64.1238 -179.4285 177.0039 54.8805 -60.4242 -59.8706 61.6349 178.9293 60.0471 -178.4474 -61.153 -179.7496 -58.2441 59.0503 60.0477 -178.8638 -60.9376 -60.0488 61.0397 178.9659 179.7747 -59.1368 58.7894 -59.8002 61.1651 179.0441 60.0353 -178.9994 -61.1204 -179.8208 -58.8555 59.0236 60.0469 -178.5935 -61.2311 -59.864 61.4956 178.858 179.8843 -58.7561 58.6063 -60.1278 178.7856 60.8508 60.0285 -61.0581 -178.9929 -179.7987 59.1147 -58.8202 59.7912 -179.0411 -61.192 -60.0266 61.141 178.9902 179.8399 -58.9925 58.8567 -59.8687 61.4627 178.8989 59.9371 -178.7315 -61.2953 179.9896 -58.679 58.7572 59.4594 -61.547 -179.4326 -60.1701 178.8236 60.9379 179.4628 58.4564 -59.4292 -59.5105 179.4006 61.4809 60.178 -60.9109 -178.8305 -179.4397 59.4714 -58.4483 179.4206 54.2892 -62.7748 -57.3618 177.5067 60.4428 57.001 -68.1305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.799922 0.000000 5.783746 2.534702 0.000000 5.793157 2.534753 2.520100 0.000000 6.292661 2.534847 2.520129 2.520116 0.000000 4.306923 1.547214 1.538708 2.949909 2.949929 0.000000 4.319488 1.547128 2.949690 1.538668 2.949807 2.513297 0.000000 4.967598 1.547120 2.949773 2.949656 1.538769 2.513326 2.513083 0.000000 6.118360 2.961580 1.537733 1.537700 2.946811 2.508071 2.507899 3.548427 0.000000 6.590833 2.961549 1.537693 2.946851 1.537743 2.507939 3.548439 2.507989 2.507515 0.000000 6.599097 2.961604 2.946785 1.537756 1.537624 3.548590 2.507986 2.507827 2.507476 2.507496 0.000000 2.441532 1.530924 3.888889 3.888910 3.889039 2.526131 2.526084 2.526122 4.361801 4.361781 4.361827 0.000000 1.458091 2.516803 4.382852 4.406207 5.051405 2.965388 2.999642 3.883575 4.660616 5.271752 5.291129 1.522932 0.000000 6.348420 3.486423 1.095829 3.472658 3.472273 2.169643 3.941548 3.941301 2.168647 2.167951 3.937527 4.688191 4.992758 0.000000 6.363019 3.486419 3.472623 1.095771 3.472202 3.941718 2.169634 3.941082 2.168591 3.937562 2.167998 4.688154 5.027726 4.308739 0.000000 7.127236 3.486053 3.472520 3.472522 1.095660 3.941273 3.941191 2.169097 3.937730 2.168521 2.168423 4.687685 5.975067 4.308067 4.308019 0.000000 3.979157 2.205658 2.132709 3.328816 3.943120 1.094807 2.777221 3.488236 2.718344 3.439946 4.281744 2.805475 2.637495 2.444289 4.140450 4.977445 0.000000 4.429138 2.186789 2.171582 3.954775 3.350416 1.097455 3.478340 2.774225 3.465877 2.760145 4.299804 2.761808 3.307427 2.490313 4.987920 4.162609 1.763063 0.000000 4.451268 2.186037 3.953825 2.170715 3.348365 3.477969 1.097487 2.772168 3.465257 4.298234 2.758401 2.761792 3.361270 4.987195 2.489974 4.160425 3.787573 4.334195 0.000000 3.989170 2.205109 3.332683 2.136153 3.944694 2.779352 1.094649 3.487764 2.723427 4.284739 3.442135 2.802350 2.673893 4.144729 2.447557 4.978694 2.594386 3.788751 1.761492 0.000000 5.091285 2.184887 3.344147 3.952221 2.168915 2.768848 3.477181 1.097660 4.295075 2.754240 3.464137 2.762458 4.170990 4.155880 4.985620 2.488654 3.787464 2.576983 3.776237 4.347904 0.000000 5.098334 2.184688 3.952292 3.343945 2.169222 3.477257 2.768423 1.097646 4.294988 3.464481 2.754278 2.762121 4.187736 4.985792 4.155540 2.489146 4.348236 3.777984 2.574484 3.785440 1.760918 0.000000 7.215183 3.963983 2.172132 2.172141 3.338578 3.466822 3.466705 4.292839 1.096923 2.756704 2.756672 5.415279 5.757375 2.494936 2.494960 4.149164 3.710625 4.310800 4.310060 3.715828 5.012136 5.012135 0.000000 5.879493 3.350820 2.173145 2.173108 3.948676 2.757091 2.756924 4.294212 1.096979 3.466769 3.466752 4.520691 4.449362 2.497355 2.497298 4.981683 2.510091 3.752516 3.752538 2.515652 5.017361 5.017178 1.761683 0.000000 6.699050 3.349412 2.172562 3.948071 2.172624 2.755676 4.293133 2.755840 3.466404 1.096881 3.466373 4.519173 5.497459 2.496194 4.981054 2.496767 3.733124 2.552851 5.019349 5.013844 2.546386 3.752182 3.755782 4.312623 0.000000 7.627006 3.964287 2.172388 3.339346 2.172397 3.466928 4.293413 3.466969 2.757308 1.096996 2.757314 5.415519 6.271042 2.494398 4.149569 2.495276 4.276847 3.756748 5.016039 4.994369 3.751292 4.309093 2.551435 3.756257 1.762124 0.000000 7.634141 3.964207 3.339176 2.172308 2.172266 4.293422 3.466822 3.466771 2.757151 2.757277 1.096880 5.415435 6.287491 4.149422 2.494364 2.495209 4.990581 5.017518 3.755037 4.279710 4.308667 3.751346 2.551318 3.756113 3.756308 2.552110 0.000000 6.713143 3.349594 3.948020 2.172571 2.172526 4.293367 2.755878 2.755705 3.466323 3.466383 1.096839 4.519373 5.529482 4.981028 2.496155 2.496661 5.011475 5.021018 2.551106 3.733983 3.751846 2.546465 3.755669 4.312573 4.312140 3.756296 1.761937 0.000000 2.674405 2.166288 4.693342 4.185905 4.185536 3.482598 2.763085 2.762313 4.980016 4.979599 4.507051 1.098160 2.158759 5.593738 4.856505 4.855358 3.811901 3.771238 2.543961 3.141486 3.101370 2.543304 5.995433 5.199516 5.197371 5.995383 5.601845 4.393713 0.000000 2.685640 2.165297 4.201189 4.692015 4.168072 2.786900 3.481335 2.736735 4.992423 4.505988 4.964609 1.098237 2.156719 4.879704 5.592305 4.830228 3.182620 2.571113 3.757151 3.820917 2.515813 3.062292 6.005667 5.220830 4.392771 5.600822 5.982358 5.173692 1.760605 0.000000 2.058584 2.808684 4.059975 4.611431 5.234090 2.641973 3.427622 4.226292 4.496728 5.130174 5.574686 2.184853 1.092053 4.451298 5.290503 6.201684 2.037030 2.864698 4.054377 3.009835 4.401103 4.765223 5.565558 4.170158 5.278759 6.097686 6.482523 6.004113 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3.985324 2.194993 2.791030 4.339119 2.784390 3.504530 1.109055 3.504260 4.566223 5.709322 2.522614 5.031786 2.519961 3.794477 2.583292 5.069798 5.063576 2.573804 3.793943 3.795018 4.358706 0.000000 7.825042 4.020137 2.195822 3.370583 2.196864 3.508169 4.339904 3.502151 2.784810 1.108957 2.785991 5.482710 6.520070 2.523725 4.192109 2.528489 4.352777 3.802212 5.072183 5.057248 3.794798 4.356901 2.573257 3.795202 1.784680 0.000000 7.807209 4.018976 3.369825 2.195550 2.196829 4.338360 3.509057 3.500975 2.784302 2.785940 1.108936 5.480906 6.489877 4.191598 2.523315 2.528382 5.060492 5.066361 3.808030 4.352113 4.356886 3.791413 2.572794 3.794839 3.796125 2.575929 0.000000 6.804092 3.395751 3.984764 2.195529 2.194965 4.337437 2.792569 2.782024 3.504275 3.504406 1.108972 4.562891 5.651244 5.031388 2.522401 2.519561 5.066837 5.063886 2.591083 3.797282 3.791635 2.568854 3.794828 4.358656 4.357904 3.796179 1.784703 0.000000 2.660795 2.187626 4.741407 4.256481 4.162287 3.531824 2.851316 2.703870 5.068627 4.991424 4.533482 1.108846 2.150996 5.653806 4.948748 4.803797 3.873155 3.778863 2.607923 3.252624 3.005028 2.444322 6.084625 5.316570 5.189558 6.020148 5.640107 4.408757 0.000000 2.677284 2.173972 4.210200 4.730459 4.174312 2.789728 3.525090 2.732285 5.030833 4.514126 5.002285 1.113203 2.169034 4.888499 5.645484 4.830372 3.170676 2.538287 3.799127 3.846912 2.473548 3.065745 6.049859 5.265709 4.387918 5.621303 6.026422 5.219144 1.777944 0.000000 2.180778 2.865214 4.284678 4.705914 5.368391 2.846109 3.445321 4.301189 4.676913 5.345419 5.688290 2.188439 1.116912 4.715184 5.359736 6.335929 2.230053 3.093021 4.003675 2.969873 4.487646 4.774991 5.767081 4.342388 5.512514 6.329575 6.625948 6.073633 3.083239 2.558766 0.000000 2.099009 2.921744 4.888263 4.320995 5.396964 3.644746 2.840859 4.297303 4.822881 5.808468 5.340179 2.178501 1.106052 5.589202 4.721180 6.339046 3.244229 4.211562 2.955964 2.282448 4.796528 4.397237 5.907326 4.529282 6.207799 6.748281 6.342907 5.437277 2.478685 3.085644 1.786427 0.000000 1.026079 4.181263 6.208117 6.516952 6.534571 4.662137 5.065001 5.086472 6.814584 6.833425 7.114821 2.703051 2.108723 6.740270 7.222947 7.245624 4.484201 4.479382 5.175264 4.911807 4.926790 5.201111 7.910065 6.708291 6.741935 7.926852 8.174374 7.225009 2.974321 2.467383 2.562645 2.985947 0.000000 1.025113 4.729428 6.716602 6.636493 7.260615 5.239102 5.135733 5.916946 6.986331 7.583595 7.512724 3.396818 2.119710 7.250222 7.123046 8.096243 4.779732 5.359934 5.180957 4.665841 6.035010 5.973317 8.091873 6.658194 7.700969 8.620767 8.557297 7.580671 3.588965 3.662567 2.568177 2.415516 1.696505 0.000000 1.5623796 0.5252619 0.5195022 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7260 NPrTT= 35847 LenC2= 6992 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.49D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -523.540201341665 -523.607638840542 -0.067437498876 -523.887448416732 -0.279809576190 -523.889790011236 -0.002341594504 -523.892238204712 -0.002448193476 -523.892265007838 -0.000026803126 -523.892271419098 -0.000006411260 -523.891743658141 0.000527760957 -523.891744601386 -0.000000943246 -523.891744582292 0.000000019095 -523.891744665848 -0.000000083556 -523.891744666473 -0.000000000625 -523.891744666634 -0.000000000161 -523.891744666652 -0.000000000018 -523.891744667 14 5.217723617798e+02 -3.018129533201e+03 1.071618012042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54646195e-01 3.52838069e-01 5.38090625e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019944161 -0.005937012 -0.004185036 0.000446533 -0.000197671 0.000633181 -0.001607018 -0.004590618 -0.001508780 -0.001470700 -0.004268367 0.001694434 0.001364395 0.001254900 -0.000110001 -0.008267896 0.003302156 0.000915050 -0.007168929 0.002043155 -0.001480126 -0.002128048 0.002052514 -0.000162501 -0.001117377 0.002570723 0.000006711 -0.002622237 0.000253247 0.001966900 -0.002659489 -0.000471647 -0.001601260 -0.004604797 0.007951222 -0.002308391 0.010485809 -0.003400343 0.000849681 -0.001410313 0.004463103 0.006368778 -0.001386198 0.004104505 -0.006577614 -0.004440668 -0.006628306 0.000175201 0.006687960 0.004313810 -0.001694803 0.002720164 -0.004761660 0.005893307 0.002585012 -0.005082072 -0.005310647 0.006791320 0.004840628 0.001381916 0.002887546 -0.003253569 0.006645155 0.002879563 -0.003477109 -0.006357830 -0.007443425 0.002065092 0.000023499 0.004456591 0.006758990 -0.000150637 0.001462862 -0.004062484 0.006679478 -0.007728226 0.001693902 0.000219449 -0.007764850 0.001745190 -0.000169939 0.001432620 -0.004326910 -0.006403101 0.003442334 -0.001519357 -0.005621792 0.001936675 -0.003891642 0.007286448 -0.015299356 0.007854275 0.008509366 -0.005527326 0.002573540 -0.006113148 0.003119322 -0.011025606 0.005762739 0.010003987 0.007053422 -0.005255687 0.019944161 0.005187574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -523.903320078037 -523.903336047157 -0.000015969120 -523.903336043265 0.000000003892 -523.903336167236 -0.000000123971 -523.903336171921 -0.000000004686 -523.903336172438 -0.000000000516 -523.903336172459 -0.000000000021 -523.903336172463 -0.000000000004 -523.903336172 8 5.209833108213e+02 -2.991059079463e+03 1.058616444677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.963076 -9.908788 -9.896907 -9.888950 -9.888712 -9.888096 -9.878762 -9.878409 -9.878116 -9.877808 -9.877594 -9.877347 -9.876869 -0.789260 -0.777702 -0.703354 -0.682628 -0.682443 -0.628538 -0.589395 -0.589233 -0.543953 -0.512952 -0.510996 -0.487286 -0.453972 -0.428551 -0.401338 -0.391541 -0.390877 -0.389412 -0.381719 -0.374999 -0.353301 -0.348903 -0.341812 -0.333181 -0.332152 -0.314264 -0.305960 -0.292979 -0.275291 -0.274800 -0.272990 -0.266322 -0.266017 -0.233250 -0.229987 -0.229177 -0.164875 0.066600 0.078896 0.100989 0.103859 0.110026 0.113389 0.122006 0.123951 0.125483 0.133599 0.135719 0.145144 0.151071 0.156701 0.164298 0.168504 0.172040 0.177875 0.184487 0.197050 0.199955 0.201961 0.206558 0.212137 0.218441 0.221851 0.232764 0.235210 0.239324 0.245295 0.249733 0.253909 0.261264 0.273134 0.282112 0.285658 0.289074 0.298308 0.312407 0.332001 0.332932 0.346845 0.352998 0.369374 0.382938 0.387274 0.398925 0.409520 0.411889 0.429304 0.452978 0.469195 0.472465 0.474862 0.477196 0.491095 0.502661 0.513813 0.516904 0.522909 0.537421 0.550240 0.557421 0.571015 0.589929 0.610776 0.630689 0.694196 0.703120 0.729212 0.736286 0.742815 0.818859 0.826541 0.832426 0.844368 0.883834 0.919119 0.952551 0.953477 0.957915 0.975584 1.002822 1.029542 1.048747 1.054081 1.056662 1.062311 1.077414 1.089834 1.133462 1.141254 1.156384 1.188626 1.201444 1.210057 1.216459 1.226849 1.249798 1.259288 1.293125 1.301552 1.365446 1.389844 1.398281 1.476351 1.480027 1.501996 1.532496 22.454096 22.572117 22.606964 22.608295 22.629425 22.689973 22.690464 22.694491 22.697184 22.710598 22.714583 22.727234 31.482220 22.050028 15.959695 15.959714 15.958934 15.958924 15.958855 15.957492 15.957507 15.957527 15.956756 15.956672 15.956818 15.956766 1.681442 1.327650 1.396234 1.387302 1.387830 1.500483 1.410910 1.411327 1.395559 1.296853 1.327638 1.286278 0.967051 1.250918 1.173161 0.999023 1.033946 1.005392 1.096586 1.249491 1.122225 1.110586 1.141339 1.093544 1.110233 1.325937 1.161799 1.129129 1.315578 1.298417 1.258757 1.308224 1.271903 1.419924 1.328664 1.348097 1.616538 1.142965 1.117320 1.136897 1.132975 1.039705 1.092581 1.135052 1.093025 0.903770 1.185527 1.055951 1.190700 1.188272 1.346302 1.119744 1.360523 1.359769 1.280499 1.379380 1.319182 1.335938 1.243667 1.296787 1.217582 1.223549 1.460031 1.676491 1.510355 1.496366 1.402206 1.509880 1.428578 1.511911 1.374516 1.570225 1.305454 1.436199 1.199824 1.213814 1.347408 1.643712 1.630024 1.770075 1.516859 1.750988 1.981790 2.097303 1.922363 1.985028 1.664939 2.628155 2.317587 2.258389 2.373321 2.311528 1.945157 2.326721 2.105052 2.183856 2.245624 2.553915 2.352440 2.158199 2.171299 2.125897 2.048265 1.958382 1.788660 1.316834 2.291202 1.527793 1.721557 2.188263 1.846159 2.343347 2.757791 2.422413 3.102350 3.158536 3.146767 3.222552 2.896512 2.540602 3.134673 3.123107 3.111569 3.167656 3.170758 3.057154 2.658034 2.749188 2.832585 2.751009 2.790147 2.749346 2.795660 2.740048 2.801475 2.744690 2.764799 2.738368 2.847236 3.173541 2.878880 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15932 0.83118 0.83266 0.77421 0.90649 1.05126 1.11315 0.17165 0.32836 0.39879 1.17437 0.81400 0.71975 0.50888 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0.51483 0.29060 0.51459 0.28438 0.51636 0.28442 0.51479 0.28857 0.51472 0.28583 0.51513 0.29036 0.51507 0.29422 0.51503 0.29387 0.51508 0.29057 0.51510 0.29090 0.51497 0.29263 0.51142 0.26642 0.51317 0.30766 0.51693 0.28978 0.51843 0.26068 0.50338 0.23942 0.50412 0.22811 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.567073 0.473599 -0.103147 -0.107094 -0.098727 -0.542326 -0.542483 -0.528451 -0.451037 -0.450732 -0.450451 -0.462058 -0.434847 0.192575 0.193148 0.192293 0.198311 0.194578 0.201031 0.199216 0.196641 0.199455 0.194514 0.190710 0.191107 0.194354 0.194005 0.192397 0.222160 0.179173 0.193293 0.220898 0.257203 0.267764 0.00000 -2.01497492e-03 3.10690540e-01 3.84095726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0051 0.7897 0.9763 1.2557 -79.8123 -81.4863 -81.2342 4.2049 5.1438 -1.5821 1.0320 -0.6420 -0.3899 4.2049 5.1438 -1.5821 12.4352 -2.5876 -2.9075 -0.8100 21.2942 23.5155 -0.7920 -3.5214 -0.8964 -7.4342 -2079.9629 -597.4490 -556.9205 115.0414 112.8881 19.1642 2.0313 -0.8170 0.1386 -477.5784 -478.9720 -187.0721 -34.2320 0.4559 -1.0659 0 -523.9033362 3.411E-9 2.006E-5 0.7672403,-0.4773372,-0.289903,3.1262569,3.8242574,-1.1762309 C01 [X(C12H21N1)] -0.002015 0.3106905 0.3840957 @ -0.000025532 0.000003193 -0.000050733 0.000072907 -0.000005739 0.000002862 0.000040309 -0.000008920 0.000006633 0.000029680 -0.000027221 -0.000005285 0.000026220 -0.000013519 0.000015130 -0.000050671 0.000026582 0.000009126 -0.000061407 0.000012389 -0.000018546 -0.000025952 -0.000011010 0.000009873 -0.000019836 0.000006119 0.000000930 -0.000000482 -0.000009325 0.000016270 -0.000012498 -0.000019325 0.000008441 -0.000067403 0.000002037 -0.000005727 0.000030811 0.000034285 -0.000011515 -0.000002336 0.000004424 0.000000645 -0.000021279 -0.000018152 -0.000000850 0.000010929 -0.000013256 0.000022507 0.000002705 0.000008332 -0.000010438 0.000015077 0.000010462 0.000000823 -0.000002072 -0.000011905 -0.000001291 -0.000006699 -0.000002744 -0.000009427 0.000019687 0.000005626 0.000013584 0.000011338 -0.000003910 0.000010315 -0.000007446 -0.000019824 0.000004219 -0.000011052 -0.000009935 -0.000009042 0.000016703 0.000000173 0.000013310 0.000009558 -0.000008323 0.000014563 -0.000001592 -0.000020740 0.000016765 -0.000001929 -0.000021925 0.000015924 0.000010064 0.000003491 -0.000001572 0.000018938 0.000013194 -0.000004623 -0.000005216 0.000020506 -0.000017826 -0.000011974 0.000007914 -0.000020830 0.000013631 0.000028591 0.000002198 0.000006817 0.000038456 -0.000016414 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000064245 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22700.inp" -scrdir="/scratch/" chk=000064245-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 000064245 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000531 0.000120 0.138719 0.029349 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.205206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.5559851528 172 396 172 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.905702 0.000000 6.030423 2.561822 0.000000 6.007927 2.560574 2.537818 0.000000 6.381148 2.569192 2.534143 2.534432 0.000000 4.528364 1.559792 1.553813 2.972427 2.974276 0.000000 4.498242 1.558905 2.972576 1.553916 2.976363 2.530234 0.000000 4.982824 1.561149 2.961742 2.960669 1.551062 2.525138 2.525983 0.000000 6.409391 2.997823 1.553409 1.553654 2.970801 2.533790 2.533397 3.571842 0.000000 6.762398 3.007822 1.552528 2.974466 1.552564 2.539731 3.588274 2.531735 2.534852 0.000000 6.742255 3.006477 2.973940 1.552744 1.552300 3.586726 2.541286 2.530015 2.534834 2.535724 0.000000 2.470470 1.553582 3.951724 3.949624 3.916806 2.581426 2.578927 2.522976 4.443510 4.416507 4.414423 0.000000 1.480395 2.640600 4.651191 4.609820 5.201635 3.209580 3.149061 3.959989 4.940282 5.498756 5.463723 1.543493 0.000000 6.631960 3.519688 1.108571 3.502421 3.499747 2.186874 3.973115 3.965057 2.189717 2.189629 3.977742 4.759632 5.287228 0.000000 6.597222 3.518287 3.502324 1.108530 3.499939 3.973357 2.186623 3.963699 2.189889 3.978067 2.189917 4.756890 5.225096 4.349298 0.000000 7.168784 3.526077 3.500099 3.500147 1.108414 3.975298 3.977349 2.186147 3.976830 2.190378 2.189825 4.705739 6.100696 4.348894 4.348750 0.000000 4.249333 2.202353 2.187318 3.369227 3.985038 1.108387 2.787742 3.500279 2.776601 3.501525 4.338404 2.845525 2.894541 2.504018 4.186494 5.029261 0.000000 4.594255 2.195572 2.197827 3.984809 3.371630 1.110082 3.500016 2.778694 3.504875 2.791804 4.339554 2.791142 3.510380 2.521068 5.029042 4.188893 1.783524 0.000000 4.539804 2.195402 3.986852 2.199561 3.379374 3.500397 1.109711 2.783764 3.505465 4.345292 2.798605 2.786215 3.411458 5.030262 2.520970 4.197339 3.798962 4.355165 0.000000 4.218561 2.200349 3.363379 2.186228 3.984632 2.783335 1.108610 3.500145 2.771097 4.335120 3.502156 2.844069 2.826979 4.179372 2.504590 5.029410 2.580974 3.796299 1.783805 0.000000 5.050205 2.195437 3.359192 3.974893 2.193300 2.776357 3.496190 1.110037 4.326429 2.782397 3.500139 2.735932 4.218131 4.179271 5.020495 2.515732 3.792409 2.567154 3.792802 4.357418 0.000000 5.032538 2.194309 3.974622 3.355510 2.192768 3.494997 2.775510 1.109693 4.324274 3.501018 2.778498 2.735078 4.186605 5.020672 4.174912 2.515739 4.357629 3.788615 2.571270 3.792876 1.783776 0.000000 7.517012 4.011894 2.196054 2.196311 3.366400 3.503481 3.503263 4.324713 1.108764 2.783814 2.783877 5.504284 6.048813 2.523876 2.523969 4.191748 3.784866 4.360442 4.361798 3.779876 5.053455 5.051121 0.000000 6.225630 3.382022 2.195497 2.195857 3.981286 2.780343 2.779226 4.320763 1.109060 3.503658 3.503831 4.610562 4.750193 2.520857 2.521416 5.029775 2.561691 3.792619 3.790647 2.554716 5.049372 5.047263 1.785639 0.000000 6.838290 3.397705 2.195831 3.985324 2.194992 2.791030 4.339120 2.784390 3.504531 1.109055 3.504260 4.566223 5.709322 2.522614 5.031786 2.519961 3.794478 2.583292 5.069798 5.063576 2.573804 3.793943 3.795018 4.358705 0.000000 7.825041 4.020136 2.195822 3.370583 2.196864 3.508169 4.339904 3.502150 2.784810 1.108957 2.785991 5.482710 6.520070 2.523726 4.192109 2.528488 4.352777 3.802212 5.072183 5.057248 3.794797 4.356901 2.573257 3.795202 1.784679 0.000000 7.807209 4.018976 3.369825 2.195550 2.196830 4.338360 3.509058 3.500975 2.784302 2.785941 1.108936 5.480907 6.489878 4.191598 2.523314 2.528382 5.060492 5.066361 3.808031 4.352113 4.356887 3.791414 2.572794 3.794838 3.796125 2.575929 0.000000 6.804092 3.395751 3.984764 2.195530 2.194965 4.337437 2.792569 2.782025 3.504275 3.504406 1.108972 4.562892 5.651244 5.031388 2.522401 2.519561 5.066837 5.063886 2.591083 3.797282 3.791635 2.568855 3.794828 4.358656 4.357904 3.796179 1.784703 0.000000 2.660794 2.187627 4.741408 4.256481 4.162287 3.531824 2.851316 2.703871 5.068628 4.991424 4.533482 1.108847 2.150997 5.653806 4.948748 4.803798 3.873156 3.778863 2.607923 3.252625 3.005029 2.444322 6.084625 5.316570 5.189559 6.020148 5.640107 4.408757 0.000000 2.677283 2.173972 4.210201 4.730460 4.174312 2.789728 3.525090 2.732286 5.030834 4.514126 5.002285 1.113203 2.169034 4.888499 5.645484 4.830373 3.170676 2.538287 3.799127 3.846912 2.473549 3.065745 6.049859 5.265708 4.387918 5.621303 6.026423 5.219144 1.777944 0.000000 2.180778 2.865214 4.284678 4.705914 5.368390 2.846108 3.445321 4.301189 4.676914 5.345419 5.688290 2.188438 1.116911 4.715183 5.359736 6.335929 2.230053 3.093020 4.003675 2.969873 4.487647 4.774990 5.767081 4.342388 5.512514 6.329574 6.625948 6.073632 3.083239 2.558765 0.000000 2.099009 2.921744 4.888263 4.320995 5.396963 3.644745 2.840859 4.297302 4.822881 5.808467 5.340179 2.178501 1.106052 5.589202 4.721180 6.339046 3.244229 4.211561 2.955964 2.282448 4.796528 4.397236 5.907325 4.529281 6.207799 6.748281 6.342907 5.437276 2.478684 3.085643 1.786427 0.000000 1.026079 4.181263 6.208117 6.516951 6.534570 4.662136 5.065001 5.086471 6.814584 6.833424 7.114821 2.703050 2.108722 6.740269 7.222947 7.245624 4.484201 4.479381 5.175264 4.911807 4.926790 5.201111 7.910064 6.708290 6.741935 7.926851 8.174374 7.225009 2.974321 2.467382 2.562644 2.985947 0.000000 1.025113 4.729428 6.716602 6.636493 7.260615 5.239102 5.135733 5.916945 6.986331 7.583595 7.512723 3.396817 2.119710 7.250221 7.123046 8.096243 4.779732 5.359933 5.180957 4.665841 6.035010 5.973317 8.091873 6.658193 7.700969 8.620766 8.557297 7.580671 3.588964 3.662566 2.568177 2.415517 1.696504 0.000000 C12H21N 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,9,10,11,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5623795 0.5252619 0.5195022 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= 7260 NPrTT= 35847 LenC2= 6992 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.49D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -523.574669004372 -523.636224298747 -0.061555294375 -523.898735095613 -0.262510796866 -523.900698873011 -0.001963777398 -523.903295159651 -0.002596286641 -523.903320859922 -0.000025700270 -523.903325310962 -0.000004451041 -523.903570015115 -0.000244704153 -523.903570634364 -0.000000619249 -523.903570621098 0.000000013265 -523.903570683661 -0.000000062562 -523.903570684514 -0.000000000853 -523.903570684717 -0.000000000203 -523.903570684695 0.000000000022 -523.903570685 14 5.209821349686e+02 -2.991057894795e+03 1.058616203989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283445. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.10D-15 1.00D-09 XBig12= 1.12D+02 2.33D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.10D-15 1.00D-09 XBig12= 6.43D+00 3.85D-01. 102 vectors produced by pass 2 Test12= 6.10D-15 1.00D-09 XBig12= 1.11D-02 1.05D-02. 102 vectors produced by pass 3 Test12= 6.10D-15 1.00D-09 XBig12= 1.79D-06 1.16D-04. 43 vectors produced by pass 4 Test12= 6.10D-15 1.00D-09 XBig12= 5.95D-11 6.60D-07. 3 vectors produced by pass 5 Test12= 6.10D-15 1.00D-09 XBig12= 5.66D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 454 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.373 -0.239 116.539 0.196 1.189 113.473 205.223 -1.077 197.664 1.049 2.675 194.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1877.700S 2017-05-31T19:46:14.000+02:00 -13.96308 -9.90879 -9.89692 -9.88897 -9.88872 -9.88812 -9.87878 -9.87842 -9.87813 -9.87782 -9.87760 -9.87734 -9.87689 -0.78926 -0.77772 -0.70337 -0.68261 -0.68244 -0.62855 -0.58939 -0.58923 -0.54395 -0.51295 -0.51099 -0.48730 -0.45400 -0.42855 -0.40134 -0.39156 -0.39091 -0.38940 -0.38172 -0.37500 -0.35330 -0.34889 -0.34181 -0.33317 -0.33214 -0.31427 -0.30596 -0.29298 -0.27528 -0.27480 -0.27298 -0.26632 -0.26602 -0.23325 -0.22999 -0.22917 -0.16488 0.06659 0.07888 0.10097 0.10386 0.11001 0.11340 0.12201 0.12395 0.12548 0.13360 0.13571 0.14513 0.15107 0.15670 0.16430 0.16850 0.17204 0.17787 0.18449 0.19705 0.19995 0.20197 0.20654 0.21214 0.21844 0.22185 0.23276 0.23520 0.23932 0.24529 0.24973 0.25390 0.26126 0.27313 0.28211 0.28565 0.28908 0.29831 0.31241 0.33201 0.33293 0.34685 0.35299 0.36937 0.38293 0.38727 0.39891 0.40950 0.41192 0.42925 0.45295 0.46919 0.47246 0.47485 0.47719 0.49110 0.50264 0.51381 0.51690 0.52292 0.53740 0.55024 0.55742 0.57100 0.58981 0.61075 0.63068 0.69412 0.70312 0.72914 0.73625 0.74281 0.81884 0.82647 0.83242 0.84431 0.88378 0.91910 0.95255 0.95341 0.95790 0.97551 1.00282 1.02954 1.04872 1.05407 1.05668 1.06232 1.07739 1.08983 1.13341 1.14122 1.15638 1.18865 1.20144 1.21006 1.21646 1.22680 1.24975 1.25928 1.29311 1.30149 1.36541 1.38986 1.39826 1.47633 1.48003 1.50198 1.53251 22.45409 22.57211 22.60696 22.60829 22.62942 22.68997 22.69046 22.69448 22.69717 22.71060 22.71458 22.72722 31.48221 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.567066 0.473926 -0.103791 -0.106882 -0.100293 -0.542229 -0.542745 -0.528261 -0.451364 -0.449461 -0.449757 -0.462247 -0.434780 0.192584 0.193115 0.192418 0.198290 0.194651 0.201025 0.199211 0.196690 0.199474 0.194690 0.190701 0.191013 0.194260 0.193996 0.192310 0.222175 0.179209 0.193278 0.220884 0.257208 0.267770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.042088 0.473926 0.088793 0.086234 0.092126 -0.149288 -0.142509 -0.132098 -0.065974 -0.064188 -0.063452 -0.060864 -0.020618 0.00000 2.78621556e-03 -2.43805252e-01 4.29637542e-01 1.42372810e+02 -2.39286046e-01 1.16539147e+02 1.96099469e-01 1.18881735e+00 1.13472925e+02 -15.7615 -0.0008 0.0005 0.0006 8.8874 36.1260 61.5470 88.0829 131.5046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.2849 87.6001 131.3130 232.6701 252.4713 271.6880 297.1381 306.0149 352.6037 375.6274 393.5714 395.0748 420.2590 427.3046 440.0829 592.7637 618.9595 638.5320 639.0473 707.7331 768.7225 772.6518 806.9009 812.0405 868.1884 869.8254 872.9759 901.6803 922.1254 940.8034 959.3101 967.4394 978.3685 984.4204 1022.5202 1045.0903 1048.9694 1059.1499 1087.0185 1097.9725 1099.8118 1102.3606 1107.5254 1109.5778 1130.1685 1143.0801 1180.3700 1190.2977 1224.4382 1255.1483 1270.4259 1283.4521 1286.9326 1291.6666 1304.3041 1308.1635 1310.6077 1312.7892 1323.2681 1325.0763 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