Gaussian 09 GINC-KIMIK2024 CBGUSER 000269530 EM64L-G09RevD.01 27-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 293.08266099999986 0 1 AuxInfo=1/0/N:15,14,19,18,20,12,13,17,16,11,10,9,5,6,7,8,2,3,4,1/E:(6,7)(13,14)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,12.1,13.1,14.1,15.1,20.4/rA:32P4OOOO1O1O1OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s5s6;s10;s2s11;s3s11;s11;s14;s4s9;s8s16;s17;s18;s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10673.inp" -scrdir="/scratch/" chk=000269530.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 000269530 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 31 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 5 6 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 2 3 4 7 12 13 16 10 10 17 20 16 11 12 13 14 21 22 23 24 15 25 26 27 28 29 17 18 19 30 20 31 32 1.6407 1.6512 1.7211 1.4511 1.4352 1.4318 1.3884 1.2136 1.2148 1.4121 1.3853 1.2132 1.5501 1.5432 1.5478 1.549 1.1191 1.1081 1.1095 1.1177 1.5225 1.1105 1.1132 1.0965 1.1004 1.099 1.4495 1.3803 1.4329 1.0777 1.3773 1.075 1.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 17 5 5 6 10 10 10 12 12 13 2 2 2 11 11 21 3 3 3 11 11 23 11 11 11 15 15 25 14 14 14 27 27 28 4 4 9 8 8 16 17 17 19 18 18 20 8 8 19 1 1 1 1 1 1 2 3 4 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 4 7 7 12 13 16 20 6 11 11 12 13 14 13 14 14 11 21 22 21 22 22 11 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 9 17 17 16 18 18 19 30 30 20 31 31 19 32 32 102.2136 104.1692 119.0241 94.2223 113.809 119.4557 117.6872 116.926 107.7735 105.2084 125.9762 117.3619 116.5537 110.2845 109.2593 106.1568 111.9648 110.3156 108.6769 114.6096 100.9672 109.2309 111.2094 110.9814 109.3536 113.4078 109.454 101.7098 111.2825 111.2454 109.3042 114.0996 108.9345 109.0269 109.4684 109.5591 105.3865 112.6056 112.6963 110.799 107.0133 106.8289 106.5176 114.0191 112.254 133.7217 115.6106 110.2744 134.1014 106.6226 126.9134 126.4627 106.6582 125.6446 127.6964 111.2364 113.0883 135.6753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 20 20 17 17 5 5 5 6 6 6 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 11 11 11 25 25 25 26 26 26 4 4 9 9 8 8 16 16 17 17 30 30 18 18 31 31 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 16 16 17 17 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 13 13 13 16 16 16 11 21 22 11 23 24 9 17 16 18 19 32 12 13 14 12 13 14 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 8 18 8 18 19 30 19 30 20 31 20 31 8 32 8 32 49.1138 -48.4912 175.4457 -51.2311 54.2617 179.1188 -74.4826 -178.2174 61.3467 -51.8211 -171.4306 73.4116 55.5082 -69.4076 175.0447 8.8276 -171.8886 -178.9557 -0.1074 0.0707 -179.992 -25.735 -149.2082 93.7663 157.8185 34.3453 -82.6802 -74.1193 39.5969 161.5711 47.7674 161.4835 -76.5423 168.9329 -77.3509 44.6233 72.8829 -163.192 -41.045 -49.5894 74.3356 -163.5173 -171.6967 -47.7717 74.3753 -66.2489 171.105 56.5844 53.2321 -69.414 176.0654 176.3364 53.6903 -60.8303 -71.4629 49.7144 168.9578 50.8913 172.0686 -68.688 165.9941 -72.8286 46.4148 -171.8126 9.692 7.2821 -171.2133 0.1025 -179.5047 178.6561 -0.9511 -0.0565 -179.7521 179.553 -0.1426 -0.0102 -179.9276 179.6772 -0.2402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9567 LenP2D= 30439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.59D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00219 0.00289 0.00364 0.00520 0.01089 0.01428 0.01817 0.01833 0.01945 0.02075 0.02276 0.02458 0.02710 0.03340 0.03841 0.03971 0.04791 0.04842 0.05210 0.05372 0.05645 0.05711 0.05727 0.05821 0.06116 0.06575 0.07145 0.08833 0.09668 0.09729 0.11851 0.12003 0.12244 0.12507 0.12848 0.13833 0.15119 0.15856 0.15886 0.15950 0.15982 0.15999 0.16043 0.16152 0.16246 0.19411 0.20186 0.22312 0.22446 0.23487 0.23778 0.24906 0.25054 0.25467 0.26028 0.26999 0.27331 0.27645 0.28563 0.29972 0.30743 0.31837 0.32078 0.32343 0.32458 0.32643 0.32801 0.32911 0.33765 0.33845 0.34134 0.36195 0.36427 0.36780 0.37173 0.38374 0.38602 0.39010 0.41746 0.41976 0.43319 0.45125 0.47399 0.47983 0.49899 0.69406 0.91659 0.96752 0.99517 RFO step: Lambda=-5.37629299D-08. 1 2 3 0.00161635 0.00000192 0.00000000 0.00000118 0.00000003 0.00000003 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 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 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 3.26530 3.27188 3.37160 2.96095 2.80826 2.80517 2.71542 2.42050 2.42760 2.67073 2.63585 2.35001 2.96947 2.91643 2.92502 2.95212 2.07564 2.09183 2.09056 2.07827 2.91738 2.09281 2.09065 2.08657 2.08589 2.08594 2.75620 2.63577 2.71835 2.05460 2.62841 2.05540 2.05362 1.77668 1.84890 2.02978 1.67961 2.02207 2.05640 2.05683 2.02653 2.13448 1.85370 2.18216 2.06766 2.03085 1.91557 1.89073 1.84649 1.97802 1.93628 1.89154 1.99626 1.79715 1.90961 1.94163 1.89496 1.92243 1.98847 1.90743 1.81544 1.89556 1.92530 1.93090 2.01591 1.87002 1.87599 1.91360 1.91501 1.86722 1.95999 1.95457 1.90869 1.88535 1.87417 1.87756 2.15354 1.88660 2.24292 2.04461 1.91203 2.32627 1.86809 2.18486 2.23007 1.86153 2.21864 2.20299 1.92942 2.01651 2.33725 0.79473 -0.95197 3.00922 -0.82928 1.05139 -3.04877 -1.18225 -3.00062 1.12496 -0.88430 -2.99336 1.24563 0.96453 -1.15917 3.06149 0.27453 -2.88285 -3.12099 -0.00086 0.00136 3.14027 -0.31414 -2.48210 1.77592 2.89963 0.73167 -1.29350 -1.23066 0.79635 2.91460 0.88561 2.91263 -1.25231 3.01819 -1.23798 0.88027 1.19663 -2.95630 -0.83738 -0.93355 1.19671 -2.96756 -3.09084 -0.96058 1.15834 -1.06542 3.08022 1.07853 1.01099 -1.12656 -3.12825 -3.09003 1.05561 -0.94608 -1.10785 1.01711 3.09664 1.00632 3.13128 -1.07237 3.05221 -1.10602 0.97351 -3.03056 0.13882 0.09419 -3.01962 0.00006 -3.12360 3.11542 -0.00825 0.00076 -3.13450 3.12382 -0.01145 -0.00133 -3.13956 3.13401 -0.00422 0.00004 -0.00002 0.00002 0.00003 0.00006 0.00005 -0.00005 -0.00002 -0.00010 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00005 0.00003 0.00007 -0.00009 0.00003 -0.00010 0.00001 0.00000 0.00001 0.00015 0.00001 0.00002 -0.00007 -0.00002 0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00001 0.00020 -0.00007 -0.00002 -0.00001 -0.00008 -0.00014 -0.00002 0.00012 -0.00009 0.00004 0.00005 -0.00007 0.00004 -0.00005 0.00003 -0.00005 0.00002 0.00001 -0.00003 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0.00011 0.00016 0.00014 0.00011 0.00017 0.00013 0.00010 0.00015 0.00006 0.00004 0.00010 0.00006 0.00004 0.00010 0.00003 0.00001 0.00007 0.00009 0.00008 0.00003 0.00009 0.00008 0.00003 0.00010 0.00010 0.00005 0.00024 0.00024 0.00022 0.00027 0.00027 0.00025 0.00026 0.00026 0.00024 0.00024 0.00005 0.00004 -0.00015 -0.00038 -0.00022 -0.00019 -0.00003 0.00012 0.00017 -0.00004 0.00000 0.00018 -0.00001 0.00014 -0.00005 0.00008 -0.00003 0.00004 0.00007 0.00013 0.00017 -0.00014 0.00000 -0.00016 0.00002 0.00001 0.00005 0.00008 -0.00003 0.00003 -0.00008 -0.00003 0.00003 0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00043 -0.00019 -0.00004 0.00007 -0.00021 -0.00026 -0.00007 0.00020 0.00002 0.00010 -0.00001 -0.00009 0.00003 -0.00004 0.00002 -0.00004 0.00006 -0.00003 -0.00011 -0.00007 0.00003 0.00022 -0.00003 -0.00004 0.00012 -0.00010 -0.00009 0.00003 0.00004 -0.00001 -0.00008 0.00007 0.00002 -0.00006 0.00003 0.00002 -0.00007 0.00000 0.00001 0.00004 0.00004 -0.00003 0.00004 0.00002 -0.00007 0.00008 -0.00001 -0.00006 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00058 0.00050 0.00055 -0.00008 0.00036 0.00011 0.00174 0.00167 0.00171 -0.00069 -0.00085 -0.00078 -0.00027 -0.00032 -0.00022 0.00108 0.00105 0.00040 0.00056 -0.00044 -0.00029 0.00003 0.00008 0.00013 -0.00008 -0.00002 0.00002 0.00038 0.00037 0.00043 0.00032 0.00031 0.00037 0.00030 0.00029 0.00035 0.00014 0.00011 0.00015 0.00016 0.00013 0.00017 0.00013 0.00010 0.00013 -0.00002 0.00005 -0.00002 0.00006 0.00013 0.00006 0.00003 0.00011 0.00003 -0.00041 -0.00040 -0.00043 -0.00042 -0.00041 -0.00044 -0.00041 -0.00040 -0.00042 0.00022 0.00001 0.00019 -0.00002 -0.00047 -0.00028 -0.00027 -0.00007 0.00019 0.00019 -0.00001 -0.00001 0.00015 -0.00003 0.00016 -0.00003 3.26538 3.27184 3.37164 2.96103 2.80839 2.80535 2.71528 2.42050 2.42744 2.67075 2.63586 2.35006 2.96955 2.91641 2.92505 2.95205 2.07560 2.09186 2.09058 2.07825 2.91741 2.09281 2.09063 2.08658 2.08589 2.08594 2.75621 2.63578 2.71836 2.05462 2.62842 2.05541 2.05364 1.77669 1.84933 2.02959 1.67958 2.02213 2.05619 2.05656 2.02646 2.13467 1.85372 2.18226 2.06766 2.03076 1.91560 1.89069 1.84651 1.97798 1.93634 1.89151 1.99615 1.79708 1.90964 1.94185 1.89493 1.92239 1.98859 1.90733 1.81535 1.89559 1.92534 1.93090 2.01583 1.87009 1.87601 1.91355 1.91504 1.86724 1.95992 1.95457 1.90870 1.88539 1.87422 1.87754 2.15359 1.88662 2.24285 2.04469 1.91202 2.32621 1.86809 2.18483 2.23010 1.86154 2.21866 2.20297 1.92940 2.01655 2.33723 0.79531 -0.95147 3.00977 -0.82936 1.05174 -3.04866 -1.18050 -2.99895 1.12667 -0.88499 -2.99421 1.24485 0.96425 -1.15949 3.06127 0.27561 -2.88180 -3.12059 -0.00030 0.00093 3.13998 -0.31411 -2.48201 1.77605 2.89955 0.73164 -1.29347 -1.23028 0.79672 2.91503 0.88593 2.91294 -1.25194 3.01849 -1.23769 0.88062 1.19677 -2.95619 -0.83723 -0.93339 1.19684 -2.96739 -3.09071 -0.96048 1.15847 -1.06544 3.08027 1.07851 1.01105 -1.12643 -3.12819 -3.09000 1.05571 -0.94605 -1.10826 1.01670 3.09621 1.00590 3.13087 -1.07281 3.05180 -1.10642 0.97308 -3.03034 0.13883 0.09438 -3.01964 -0.00041 -3.12388 3.11515 -0.00832 0.00096 -3.13431 3.12381 -0.01145 -0.00118 -3.13959 3.13416 -0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.008508 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.577069e-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 1 1 1 1 2 3 4 5 6 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 2 3 4 7 12 13 16 10 10 17 20 16 11 12 13 14 21 22 23 24 15 25 26 27 28 29 17 18 19 30 20 31 32 1.7279 1.7314 1.7842 1.5669 1.4861 1.4844 1.4369 1.2809 1.2846 1.4133 1.3948 1.2436 1.5714 1.5433 1.5479 1.5622 1.0984 1.1069 1.1063 1.0998 1.5438 1.1075 1.1063 1.1042 1.1038 1.1038 1.4585 1.3948 1.4385 1.0872 1.3909 1.0877 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 17 5 5 6 10 10 10 12 12 13 2 2 2 11 11 21 3 3 3 11 11 23 11 11 11 15 15 25 14 14 14 27 27 28 4 4 9 8 8 16 17 17 19 18 18 20 8 8 19 1 1 1 1 1 1 2 3 4 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 4 7 7 12 13 16 20 6 11 11 12 13 14 13 14 14 11 21 22 21 22 22 11 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 9 17 17 16 18 18 19 30 30 20 31 31 19 32 32 101.7961 105.9339 116.2977 96.2347 115.8558 117.8231 117.8476 116.1118 122.2966 106.2094 125.0286 118.4684 116.3594 109.7538 108.331 105.7961 113.332 110.9406 108.3775 114.3771 102.9693 109.4126 111.2475 108.5732 110.1473 113.9309 109.2878 104.0171 108.6076 110.3118 110.6326 115.5031 107.144 107.4864 109.6414 109.7218 106.9838 112.2989 111.9888 109.3599 108.0225 107.3823 107.5765 123.3889 108.0942 128.5097 117.1477 109.5515 133.2856 107.0336 125.1835 127.7738 106.6579 127.1188 126.2221 110.5476 115.5375 133.9147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 3 7 1 1 1 1 1 1 1 1 20 20 17 17 5 5 5 6 6 6 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 11 11 11 25 25 25 26 26 26 4 4 9 9 8 8 16 16 17 17 30 30 18 18 31 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 16 16 17 17 20 20 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 13 13 13 16 16 16 11 21 22 11 23 24 9 17 16 18 19 32 12 13 14 12 13 14 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 8 18 8 18 19 30 19 30 20 31 20 31 8 32 8 45.5347 -54.544 172.4156 -47.5143 60.24 -174.6818 -67.7378 -171.9227 64.4557 -50.6668 -171.5068 71.3694 55.2633 -66.4156 175.4104 15.7295 -165.1751 -178.8194 -0.049 0.078 179.9242 -17.9988 -142.2137 101.7529 166.1364 41.9215 -74.1119 -70.5118 45.6277 166.9943 50.7418 166.8813 -71.7521 172.9295 -70.931 50.4356 68.562 -169.3834 -47.9783 -53.4883 68.5663 -170.0286 -177.0919 -55.0373 66.3679 -61.0439 176.4834 61.7954 57.9254 -64.5472 -179.2353 -177.0457 60.4817 -54.2063 -63.4752 58.2759 177.4242 57.658 179.4092 -61.4425 174.8785 -63.3703 55.7779 -173.6382 7.9537 5.3965 -173.0116 0.0035 -178.9694 178.5003 -0.4725 0.0436 -179.5938 178.9816 -0.6559 -0.0762 -179.8835 179.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.08266099999986 AuxInfo=1/0/N:15,14,19,18,20,12,13,17,16,11,10,9,5,6,7,8,2,3,4,1/E:(6,7)(13,14)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,12.1,13.1,14.1,15.1,20.4/rA:32P4OOOO1O1O1OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s5s6;s10;s2s11;s3s11;s11;s14;s4s9;s8s16;s17;s18;s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640715 0.000000 1.651238 2.562193 0.000000 1.721135 2.652688 2.471312 0.000000 4.375799 3.262320 3.970730 5.354848 0.000000 4.471381 4.100466 3.299799 5.315715 2.163551 0.000000 1.451083 2.666049 2.601303 2.743036 5.333984 5.428951 0.000000 4.938193 5.302693 6.092727 3.632843 8.254726 8.704936 5.384570 0.000000 2.474109 2.736454 4.016915 2.184147 5.969901 6.604171 2.795579 2.928446 0.000000 3.885900 3.154568 3.105194 4.722469 1.213632 1.214835 4.961681 7.896598 5.756447 0.000000 3.102551 2.507148 2.491353 3.454357 2.367484 2.358445 4.446489 6.513170 4.698943 1.550097 0.000000 2.634356 1.435163 2.931498 3.005922 2.725995 3.618924 3.938207 5.550845 3.558448 2.538288 1.543210 0.000000 2.630211 2.939832 1.431830 2.811296 3.585950 2.733733 3.886780 6.268886 4.590066 2.526141 1.547838 2.562065 0.000000 4.462848 3.835117 3.810773 4.350987 3.167357 3.058444 5.873863 6.956213 5.686612 2.477587 1.548986 2.537856 2.516092 0.000000 5.430810 4.396161 5.051087 5.407407 3.179467 3.821647 6.807598 7.556251 6.314977 3.041669 2.577433 2.990461 3.906171 1.522469 0.000000 2.519672 3.104557 3.734855 1.388373 6.157480 6.476804 3.148570 2.421701 1.213157 5.729667 4.463628 3.592318 4.113898 5.272606 6.082297 0.000000 3.860595 4.452481 4.822703 2.356437 7.326028 7.526268 4.466660 1.412143 2.450188 6.822151 5.413882 4.667820 4.979702 5.915160 6.724377 1.449471 0.000000 4.640455 5.391098 5.219495 2.956646 7.983327 7.873542 5.321923 2.291300 3.744543 7.315035 5.838180 5.407066 5.189227 6.117877 7.066073 2.605894 1.380256 0.000000 5.968159 6.606475 6.641561 4.316889 9.233254 9.231161 6.566346 2.279999 4.676338 8.623739 7.119341 6.586144 6.574128 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1.29388 1.05544 0.99950 0.38763 0.33605 0.20589 1.13261 0.85890 0.98331 0.91473 1.21604 1.08208 1.04971 0.34274 0.35481 0.23658 1.13255 0.85904 0.96663 0.98764 1.17848 1.02203 1.19979 0.44307 0.29720 0.43775 1.13243 0.85919 0.96515 0.89026 1.04168 1.17513 1.19742 0.21476 0.36022 0.35168 1.13248 0.85911 0.97743 0.85737 1.24381 1.04883 1.10931 0.38030 0.26255 0.29876 1.15954 0.83055 0.90596 0.54355 1.02857 0.97905 0.96123 0.19676 0.26294 0.01707 1.17442 0.81382 0.74256 0.50009 0.75546 0.88651 0.90858 -0.01176 0.00814 -0.05379 1.17434 0.81408 0.73939 0.67293 0.93283 0.72977 0.94672 0.16672 0.07752 0.15269 1.17435 0.81410 0.73910 0.66321 0.96005 0.72834 0.91875 0.17411 0.08263 0.13302 1.17426 0.81424 0.72159 0.64734 0.93493 0.82494 0.91030 0.20188 0.06231 0.12593 1.17418 0.81436 0.72152 0.69889 0.92794 0.92860 0.87764 0.21077 0.22305 0.13601 1.17447 0.81386 0.80619 0.16134 0.85375 0.84895 0.80630 0.06912 0.11160 0.10461 1.17433 0.81400 0.76550 0.36558 0.81604 0.92207 0.83513 -0.02686 0.11573 0.02470 1.17437 0.81413 0.76014 0.52358 0.88971 0.81878 0.91920 0.10753 0.14032 0.17530 1.17434 0.81422 0.75763 0.47266 0.88251 0.86941 0.89298 0.07821 0.22350 0.08735 1.17448 0.81409 0.78357 0.45041 0.84718 0.78082 0.91703 0.11937 0.13898 0.11897 0.49926 0.21181 0.51107 0.26099 0.50752 0.26112 0.50054 0.22387 0.50910 0.26811 0.50783 0.25099 0.51519 0.25311 0.50952 0.24010 0.51105 0.25532 0.51111 0.19966 0.51317 0.21255 0.51486 0.20509 -4.4243 10.3395 -1.2455 11.3151 -114.6455 -131.4108 -124.9892 -2.0295 5.3394 -1.0559 9.0363 -7.7290 -1.3074 -2.0295 5.3394 -1.0559 -262.0282 63.2843 4.9917 -8.1813 89.2855 2.4657 -23.9372 22.6731 2.7861 2.9384 -5733.7889 -1706.5333 -724.3355 -141.5120 -79.1035 56.4258 -88.9513 -31.6481 -71.5081 -1146.7822 -1143.1766 -388.7744 -22.0190 16.1142 3.4160 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 0 293.08266099999986 AuxInfo=1/0/N:15,14,19,18,20,12,13,17,16,11,10,9,5,6,7,8,2,3,4,1/E:(6,7)(13,14)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,12.1,13.1,14.1,15.1,20.4/rA:32P4OOOO1O1O1OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s5s6;s10;s2s11;s3s11;s11;s14;s4s9;s8s16;s17;s18;s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727921 0.000000 1.731403 2.684522 0.000000 1.784174 2.803869 2.617633 0.000000 4.314040 3.170505 3.944086 5.512410 0.000000 4.605853 4.227428 3.381558 5.599268 2.275929 0.000000 1.566869 2.799956 2.796257 2.871930 5.229163 5.606865 0.000000 5.253701 5.801364 6.254008 3.655442 8.692515 9.024599 5.848886 0.000000 3.129077 3.308770 4.622065 2.361788 6.420049 7.223212 3.633278 2.893593 0.000000 3.897479 3.147657 3.094880 4.914271 1.280875 1.284633 5.002301 8.224565 6.243076 0.000000 3.189642 2.546253 2.542328 3.704556 2.455340 2.431471 4.614596 6.805927 5.108722 1.571375 0.000000 2.755550 1.486066 3.030764 3.245570 2.752420 3.711412 4.131591 6.014193 3.960574 2.547608 1.543310 0.000000 2.731973 3.014740 1.484434 3.037131 3.628209 2.806479 4.113462 6.376436 5.026147 2.528829 1.547852 2.582610 0.000000 4.603405 3.905367 3.878093 4.697324 3.318802 3.037553 6.099624 7.286607 6.019548 2.499229 1.562197 2.558440 2.522104 0.000000 5.639206 4.530753 5.158463 5.848683 3.334833 3.723191 7.072793 8.163854 6.737670 3.038904 2.626900 3.099359 3.944360 1.543810 0.000000 2.826254 3.444615 4.010594 1.436941 6.432338 6.840144 3.567043 2.450665 1.243572 6.009722 4.741500 3.912033 4.346952 5.584996 6.535755 0.000000 4.040179 4.797449 4.896252 2.343909 7.621239 7.767467 4.751982 1.413289 2.435658 7.052160 5.659496 5.038587 5.068338 6.255027 7.291415 1.458519 0.000000 4.621848 5.611402 5.047525 2.887141 8.171289 7.929887 5.366159 2.293947 3.756301 7.411813 6.002881 5.722266 5.128241 6.468102 7.673146 2.619605 1.394790 0.000000 6.017347 6.922112 6.481235 4.269426 9.507747 9.287592 6.691127 2.289547 4.677306 8.759988 7.301901 6.970788 6.486199 7.612057 8.743026 3.724161 2.278192 1.438488 0.000000 6.283344 6.974299 7.053504 4.573269 9.743887 9.838537 6.892335 1.394834 4.247479 9.151048 7.680050 7.078358 7.090940 8.014907 8.975050 3.611927 2.245778 2.269564 1.390897 0.000000 3.628338 2.036537 3.971855 4.257643 2.414106 3.959995 4.824156 6.774701 4.575223 2.688990 2.194737 1.098379 3.525195 2.906754 2.876060 4.755045 5.928336 6.711247 7.906422 7.899087 0.000000 3.080043 2.127725 3.498996 2.929869 3.804402 4.562883 4.527633 5.166541 3.458288 3.493197 2.166892 1.106947 2.912356 2.702350 3.281796 3.335603 4.298192 5.014485 6.156011 6.193235 1.808128 0.000000 3.005044 3.423650 2.124210 2.619039 4.529884 3.813494 4.458931 5.576497 4.676236 3.483499 2.170821 2.886548 1.106277 2.691454 4.172978 3.823720 4.290951 4.223475 5.520489 6.173530 3.914451 2.781512 0.000000 3.630034 3.983683 2.050338 4.002398 3.912521 2.409029 4.840905 7.306630 6.095640 2.665320 2.187961 3.522345 1.099774 2.811140 4.239484 5.359528 5.969925 5.843483 7.170230 7.909700 4.340591 3.920864 1.814052 0.000000 4.668324 4.136041 4.093810 4.336949 4.270754 4.005871 6.228009 6.506702 5.618568 3.459204 2.164927 2.800197 2.719243 1.107466 2.181561 5.081480 5.549756 5.699333 6.738484 7.137561 3.322019 2.492030 2.418309 3.159866 0.000000 5.162680 4.700394 4.090794 5.296564 3.719818 2.734087 6.606518 8.011181 6.887184 2.699073 2.168651 3.495216 2.671135 1.106325 2.181746 6.329993 6.902571 6.923654 8.069324 8.627085 3.882142 3.717330 2.921702 2.504013 1.779385 0.000000 5.556590 4.250663 5.419634 5.702520 3.546131 4.455898 6.959722 7.718281 6.205319 3.521968 2.947957 2.833418 4.352718 2.212721 1.104168 6.171319 6.982185 7.538329 8.554601 8.617038 2.389342 2.863308 4.488621 4.875262 2.538472 3.115281 0.000000 5.923327 4.734618 5.372267 6.429083 2.760182 3.306600 7.238149 9.008592 7.333068 2.704697 2.904027 3.464116 4.293341 2.208578 1.103804 7.202693 8.081733 8.494126 9.637423 9.881539 3.048545 3.939701 4.764981 4.456947 3.113899 2.570514 1.786541 0.000000 6.596288 5.570661 6.025738 6.627896 4.361677 4.476683 8.072065 8.684847 7.541076 3.999471 3.560182 4.109068 4.695761 2.175228 1.103830 7.272837 7.874488 8.153267 9.119235 9.381884 3.927125 4.117158 4.779510 4.865580 2.518212 2.482254 1.779286 1.781206 0.000000 4.333791 5.489764 4.422009 2.748184 7.808012 7.299708 5.118330 3.339316 4.257773 6.932710 5.595609 5.576354 4.509401 6.089782 7.426580 3.026237 2.207971 1.087250 2.273191 3.327181 6.632973 5.006218 3.624821 5.086012 5.396806 6.398645 7.443313 8.191788 7.908873 0.000000 6.876701 7.853238 7.159125 5.151582 10.308833 9.903268 7.543520 3.336813 5.751300 9.478921 8.026496 7.841189 7.109750 8.240604 9.421542 4.756673 3.333337 2.267303 1.087672 2.214848 8.803532 7.035956 6.110119 7.676560 7.337481 8.590566 9.311996 10.334183 9.718529 2.760885 0.000000 7.270920 7.872567 8.109629 5.591849 10.667820 10.851314 7.831043 2.105582 4.975012 10.123347 8.640396 7.962922 8.126740 8.915372 9.788336 4.522101 3.250006 3.347834 2.283052 1.086729 8.718745 7.036362 7.202837 8.959543 8.006201 9.560708 9.364371 10.721368 10.152008 4.389674 2.788970 0.000000 0.5803109 0.1697816 0.1548315 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9432 LenP2D= 29767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.80D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1383.85759834039 -1383.03594921858 0.821649121806 -1382.04856205511 0.987387163476 -1384.21859440636 -2.170032351254 -1384.52451347173 -0.305919065367 -1384.51939163611 0.005121835616 -1384.53758827359 -0.018196637480 -1384.55021063870 -0.012622365112 -1384.55105125324 -0.000840614539 -1384.55117632908 -0.000125075838 -1384.55118926043 -0.000012931352 -1384.55126015807 -0.000070897642 -1384.55125838968 0.000001768392 -1384.55126108599 -0.000002696312 -1384.55126110601 -0.000000020013 -1384.55126115285 -0.000000046843 -1384.55126115890 -0.000000006048 -1384.55126115933 -0.000000000428 -1384.55126115955 -0.000000000220 -1384.55126115958 -0.000000000034 -1384.55126115956 0.000000000025 -1384.55126116 21 1.380971081902e+03 -7.001759751591e+03 2.363373760840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74064951e+00 4.06787824e+00 -4.90012516e-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 15 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026739542 0.069965270 -0.002562079 0.013150210 -0.009618012 0.026845697 0.016172349 -0.011634955 -0.023349635 -0.012275072 0.029485646 -0.028540568 0.031404873 -0.024736100 0.089405568 0.050738482 -0.006284137 -0.081134538 -0.035951501 -0.135388456 -0.014566204 0.004432509 -0.001247286 -0.003881720 -0.021450457 -0.038074194 0.063026588 -0.066471679 0.021935790 -0.006845233 -0.021127140 0.009875417 -0.005980288 0.017073909 0.014848383 0.026548115 0.019788866 0.016982280 -0.021514001 0.001110852 0.006505844 -0.009339678 0.006654430 0.005507784 0.008785575 -0.013331595 0.038026907 -0.031244949 0.005144778 -0.012872982 0.014158751 -0.001875359 0.004086441 -0.002679487 0.002719001 0.001095898 -0.005105306 -0.004260483 -0.002031836 0.007816427 -0.004142794 0.007926875 -0.010878893 0.002722392 0.002938025 -0.003016984 0.003054785 0.001368771 0.004739779 -0.004395036 0.007455123 0.009827570 0.000447954 -0.003430780 0.000715025 -0.001959751 -0.003745616 0.001805333 -0.004180348 -0.000677270 0.003424765 0.002148084 -0.001532397 -0.000213864 -0.000148959 0.003537807 -0.001463544 0.004988131 -0.000432302 -0.004959311 -0.006153209 0.005790223 -0.003627661 -0.010767765 0.004373841 0.003804753 0.135388456 0.026225142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1384.61155329150 -1384.61160069385 -0.000047402345 -1384.61159967219 0.000001021661 -1384.61160077752 -0.000001105332 -1384.61160058558 0.000000191936 -1384.61160102700 -0.000000441421 -1384.61160108724 -0.000000060240 -1384.61160108735 -0.000000000106 -1384.61160108738 -0.000000000029 -1384.61160108739 -0.000000000009 -1384.61160109 10 1.379026768701e+03 -6.867609228398e+03 2.297750832444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.548096 -18.868057 -18.837749 -18.826045 -18.825837 -18.825358 -18.824456 -18.795132 -18.781853 -14.225741 -10.070469 -10.011612 -10.001918 -9.999478 -9.999401 -9.996761 -9.954102 -9.953431 -9.947876 -9.920850 -6.516765 -4.733311 -4.732848 -4.732648 -1.133911 -1.060690 -1.034543 -1.006236 -0.981606 -0.962034 -0.953735 -0.919286 -0.815256 -0.772845 -0.738909 -0.714048 -0.673137 -0.670444 -0.643258 -0.611588 -0.586091 -0.573053 -0.540260 -0.525765 -0.520673 -0.504708 -0.493512 -0.478837 -0.467700 -0.459148 -0.451128 -0.448088 -0.437183 -0.433136 -0.427292 -0.419799 -0.414898 -0.404858 -0.402759 -0.397644 -0.387801 -0.383260 -0.367480 -0.360138 -0.355129 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.54810 -18.86806 -18.83775 -18.82605 -18.82584 -18.82536 -18.82446 -18.79513 -18.78185 -14.22574 -10.07047 -10.01161 -10.00192 -9.99948 -9.99940 -9.99676 -9.95410 -9.95343 -9.94788 -9.92085 -6.51676 -4.73331 -4.73285 -4.73265 -1.13391 -1.06069 -1.03454 -1.00624 -0.98161 -0.96203 -0.95374 -0.91929 -0.81526 -0.77284 -0.73891 -0.71405 -0.67314 -0.67044 -0.64326 -0.61159 -0.58609 -0.57305 -0.54026 -0.52576 -0.52067 -0.50471 -0.49351 -0.47884 -0.46770 -0.45915 -0.45113 -0.44809 -0.43718 -0.43314 -0.42729 -0.41980 -0.41490 -0.40486 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6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74229 1.22724 0.95507 1.02599 1.03956 0.26280 1.82780 1.83194 1.82782 0.16588 0.16393 0.16602 0.53375 0.59175 0.53273 0.30335 0.11682 0.28219 1.13249 0.85923 0.94861 0.95044 1.20641 1.04565 1.13149 0.43750 0.32266 0.40607 1.13249 0.85926 0.94702 0.94807 1.21510 1.02359 1.14804 0.45535 0.29591 0.43081 1.13246 0.85927 0.94075 0.95304 1.04168 1.16592 1.18793 0.33577 0.49058 0.43892 1.13278 0.85879 0.99382 0.93714 1.25370 1.00849 1.02074 0.38858 0.31743 0.26579 1.13277 0.85880 0.99220 0.93692 1.21365 1.11168 0.95927 0.37612 0.38427 0.23073 1.13279 0.85890 0.98013 1.00354 1.18614 0.92633 1.18433 0.47365 0.31585 0.46900 1.13243 0.85921 0.96440 0.88945 1.03349 1.16729 1.21049 0.21263 0.37238 0.35051 1.13258 0.85907 0.98402 0.86061 1.25519 1.05054 1.05540 0.41221 0.32541 0.24223 1.15975 0.83048 0.90449 0.61956 0.99667 0.95269 0.93475 0.20110 0.24166 0.04727 1.17448 0.81382 0.74377 0.50593 0.74548 0.87389 0.90650 -0.00280 0.01812 -0.04187 1.17439 0.81406 0.74186 0.67567 0.93984 0.71807 0.93331 0.18243 0.07292 0.12804 1.17441 0.81406 0.74205 0.66518 0.94815 0.71365 0.92572 0.15612 0.06793 0.14550 1.17429 0.81423 0.72251 0.65236 0.92503 0.81810 0.91704 0.15587 0.07453 0.13797 1.17421 0.81438 0.72177 0.70461 0.91059 0.92892 0.87711 0.19079 0.22348 0.14982 1.17460 0.81394 0.80358 0.22403 0.82439 0.81061 0.81935 0.08271 0.13310 0.08543 1.17437 0.81405 0.76815 0.35714 0.79920 0.90559 0.85312 -0.03137 0.14509 0.00878 1.17440 0.81415 0.76046 0.52521 0.89313 0.79701 0.92223 0.11199 0.16511 0.14598 1.17437 0.81424 0.75722 0.48333 0.87773 0.84112 0.91015 0.06160 0.22822 0.09572 1.17451 0.81412 0.78171 0.46174 0.85962 0.78811 0.87991 0.12054 0.16853 0.08697 0.50620 0.20445 0.50960 0.26362 0.50820 0.26340 0.50598 0.21300 0.51005 0.27487 0.50956 0.24758 0.51144 0.26083 0.50814 0.24625 0.50875 0.25807 0.50713 0.20797 0.50818 0.22579 0.50786 0.21812 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 P O O O O O O O O N C C C C C C C C C C H H H H H H H H H H H H 1.403058 -0.440562 -0.455631 -0.546315 -0.177259 -0.196395 -0.530662 -0.192271 -0.177264 0.111585 0.262685 -0.380605 -0.352767 -0.391922 -0.695675 0.228252 0.205889 -0.309671 -0.243694 -0.135755 0.289349 0.226785 0.228398 0.281014 0.215089 0.242853 0.227732 0.245618 0.233186 0.284904 0.266030 0.274019 0.00000 -1.43952992e+00 3.99521097e+00 -5.18484177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6589 10.1548 -1.3179 10.8740 -115.8856 -130.7861 -126.9565 0.7657 11.9421 0.0013 8.6571 -6.2433 -2.4138 0.7657 11.9421 0.0013 -256.8005 60.6606 3.8834 -2.2934 97.0483 -1.4143 -12.7397 24.0991 5.7750 7.6586 -6185.6553 -1695.4492 -826.7794 -209.8923 53.3345 46.3396 -59.9043 5.5005 -52.8036 -1247.2964 -1268.1214 -402.9891 -7.7127 -1.5906 -14.7708 0 -1384.6116011 5.563E-9 2.601E-5 6.4363585,-4.6417728,-1.7945857,0.5692819,8.8786335,0.0009685 C01 [X(C10H12N1O8P1)] -1.4395299 3.995211 -0.5184842 @ 0.000007219 0.000036554 -0.000032445 0.000021711 -0.000068348 0.000038550 -0.000042386 -0.000054586 -0.000007675 -0.000051346 0.000028141 0.000017975 -0.000008486 0.000009240 -0.000012615 -0.000061849 -0.000007035 0.000081474 -0.000003146 -0.000033386 0.000012183 0.000018802 0.000031800 0.000009006 -0.000001227 -0.000007974 0.000043316 0.000067877 -0.000002441 -0.000070548 0.000010993 0.000006381 0.000016026 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AuxInfo=1/0/N:15,14,19,18,20,12,13,17,16,11,10,9,5,6,7,8,2,3,4,1/E:(6,7)(13,14)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,12.1,13.1,14.1,15.1,20.4/rA:32P4OOOO1O1O1OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s5s6;s10;s2s11;s3s11;s11;s14;s4s9;s8s16;s17;s18;s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269530 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12NO8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.08266099999986 0 1 AuxInfo=1/0/N:15,14,19,18,20,12,13,17,16,11,10,9,5,6,7,8,2,3,4,1/E:(6,7)(13,14)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,12.1,13.1,14.1,15.1,20.4/rA:32P4OOOO1O1O1OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s5s6;s10;s2s11;s3s11;s11;s14;s4s9;s8s16;s17;s18;s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11573.inp" -scrdir="/scratch/" chk=000269530-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 000269530 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 31 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000284 0.000067 0.083957 0.030410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.641445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.2200178364 232 540 232 79 79 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 32 32 32 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 0 293.08266099999986 AuxInfo=1/0/N:15,14,19,18,20,12,13,17,16,11,10,9,5,6,7,8,2,3,4,1/E:(6,7)(13,14)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,12.1,13.1,14.1,15.1,20.4/rA:32P4OOOO1O1O1OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s5s6;s10;s2s11;s3s11;s11;s14;s4s9;s8s16;s17;s18;s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727921 0.000000 1.731404 2.684523 0.000000 1.784174 2.803869 2.617633 0.000000 4.314040 3.170505 3.944087 5.512410 0.000000 4.605853 4.227427 3.381557 5.599268 2.275929 0.000000 1.566869 2.799958 2.796257 2.871930 5.229163 5.606864 0.000000 5.253700 5.801363 6.254007 3.655443 8.692515 9.024599 5.848886 0.000000 3.129077 3.308770 4.622065 2.361788 6.420049 7.223211 3.633278 2.893593 0.000000 3.897479 3.147657 3.094880 4.914271 1.280875 1.284632 5.002301 8.224565 6.243075 0.000000 3.189642 2.546253 2.542328 3.704555 2.455341 2.431471 4.614597 6.805926 5.108722 1.571375 0.000000 2.755549 1.486066 3.030763 3.245570 2.752420 3.711412 4.131591 6.014194 3.960574 2.547608 1.543310 0.000000 2.731973 3.014741 1.484434 3.037131 3.628209 2.806479 4.113462 6.376436 5.026147 2.528829 1.547852 2.582610 0.000000 4.603405 3.905366 3.878093 4.697323 3.318801 3.037553 6.099624 7.286607 6.019548 2.499229 1.562197 2.558440 2.522105 0.000000 5.639206 4.530753 5.158463 5.848682 3.334834 3.723191 7.072793 8.163854 6.737670 3.038905 2.626900 3.099360 3.944360 1.543809 0.000000 2.826254 3.444614 4.010593 1.436940 6.432338 6.840143 3.567043 2.450665 1.243572 6.009721 4.741499 3.912032 4.346951 5.584995 6.535755 0.000000 4.040180 4.797450 4.896252 2.343909 7.621240 7.767467 4.751983 1.413289 2.435658 7.052161 5.659496 5.038588 5.068338 6.255027 7.291415 1.458520 0.000000 4.621848 5.611402 5.047525 2.887142 8.171290 7.929887 5.366159 2.293947 3.756302 7.411813 6.002881 5.722267 5.128241 6.468102 7.673146 2.619605 1.394790 0.000000 6.017347 6.922112 6.481235 4.269427 9.507747 9.287592 6.691128 2.289547 4.677307 8.759988 7.301902 6.970789 6.486199 7.612057 8.743027 3.724162 2.278192 1.438488 0.000000 6.283343 6.974299 7.053504 4.573269 9.743886 9.838536 6.892335 1.394834 4.247479 9.151048 7.680049 7.078358 7.090939 8.014906 8.975050 3.611927 2.245777 2.269564 1.390896 0.000000 3.628338 2.036536 3.971855 4.257642 2.414106 3.959995 4.824157 6.774701 4.575222 2.688990 2.194736 1.098379 3.525195 2.906753 2.876060 4.755045 5.928336 6.711247 7.906423 7.899087 0.000000 3.080042 2.127725 3.498996 2.929868 3.804403 4.562883 4.527634 5.166541 3.458288 3.493198 2.166892 1.106948 2.912357 2.702350 3.281796 3.335602 4.298192 5.014485 6.156011 6.193235 1.808129 0.000000 3.005044 3.423650 2.124210 2.619038 4.529883 3.813494 4.458931 5.576496 4.676236 3.483499 2.170821 2.886547 1.106276 2.691455 4.172978 3.823720 4.290952 4.223476 5.520489 6.173530 3.914450 2.781512 0.000000 3.630034 3.983683 2.050338 4.002397 3.912521 2.409028 4.840905 7.306630 6.095640 2.665319 2.187961 3.522345 1.099774 2.811141 4.239484 5.359527 5.969926 5.843483 7.170230 7.909699 4.340591 3.920864 1.814052 0.000000 4.668325 4.136041 4.093810 4.336949 4.270754 4.005870 6.228010 6.506703 5.618568 3.459204 2.164927 2.800198 2.719243 1.107466 2.181561 5.081481 5.549757 5.699334 6.738485 7.137561 3.322019 2.492030 2.418309 3.159866 0.000000 5.162681 4.700394 4.090794 5.296564 3.719819 2.734087 6.606519 8.011181 6.887184 2.699073 2.168652 3.495217 2.671136 1.106326 2.181746 6.329993 6.902571 6.923655 8.069324 8.627085 3.882142 3.717331 2.921702 2.504013 1.779385 0.000000 5.556590 4.250663 5.419635 5.702520 3.546131 4.455898 6.959723 7.718281 6.205319 3.521969 2.947957 2.833418 4.352718 2.212721 1.104168 6.171319 6.982185 7.538329 8.554602 8.617038 2.389342 2.863308 4.488621 4.875262 2.538473 3.115281 0.000000 5.923327 4.734618 5.372267 6.429082 2.760183 3.306601 7.238149 9.008592 7.333067 2.704698 2.904026 3.464116 4.293341 2.208578 1.103804 7.202692 8.081733 8.494126 9.637423 9.881538 3.048545 3.939701 4.764981 4.456947 3.113898 2.570514 1.786541 0.000000 6.596288 5.570661 6.025738 6.627895 4.361677 4.476684 8.072065 8.684847 7.541076 3.999471 3.560182 4.109068 4.695762 2.175228 1.103830 7.272837 7.874488 8.153268 9.119235 9.381884 3.927124 4.117159 4.779510 4.865581 2.518212 2.482254 1.779285 1.781205 0.000000 4.333791 5.489764 4.422008 2.748184 7.808011 7.299707 5.118330 3.339316 4.257773 6.932710 5.595608 5.576353 4.509400 6.089781 7.426580 3.026237 2.207971 1.087250 2.273192 3.327180 6.632972 5.006217 3.624821 5.086012 5.396806 6.398645 7.443313 8.191788 7.908873 0.000000 6.876700 7.853238 7.159124 5.151582 10.308832 9.903267 7.543520 3.336813 5.751300 9.478920 8.026496 7.841189 7.109749 8.240604 9.421542 4.756673 3.333336 2.267302 1.087672 2.214848 8.803532 7.035955 6.110119 7.676560 7.337481 8.590566 9.311996 10.334182 9.718529 2.760885 0.000000 7.270920 7.872567 8.109630 5.591849 10.667820 10.851314 7.831044 2.105582 4.975012 10.123347 8.640396 7.962923 8.126740 8.915372 9.788336 4.522102 3.250006 3.347833 2.283052 1.086730 8.718745 7.036362 7.202837 8.959543 8.006202 9.560708 9.364371 10.721368 10.152009 4.389674 2.788970 0.000000 C10H12NO8P 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 0 293.08266099999986 AuxInfo=1/0/N:15,14,19,18,20,12,13,17,16,11,10,9,5,6,7,8,2,3,4,1/E:(6,7)(13,14)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,12.1,13.1,14.1,15.1,20.4/rA:32P4OOOO1O1O1OO1NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s5s6;s10;s2s11;s3s11;s11;s14;s4s9;s8s16;s17;s18;s8s19;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5803109 0.1697816 0.1548315 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= 11026 NPrTT= 56400 LenC2= 9432 LenP2D= 29767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.80D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1383.88029770666 -1383.07894520946 0.801352497204 -1384.04156058954 -0.962615380080 -1384.20536131564 -0.163800726101 -1384.58492847712 -0.379567161479 -1384.58161509084 0.003313386281 -1384.55584269145 0.025772399390 -1384.60968630988 -0.053843618427 -1384.61143152556 -0.001745215686 -1384.61158484810 -0.000153322534 -1384.61159604269 -0.000011194591 -1384.61159932973 -0.000003287045 -1384.61160080078 -0.000001471049 -1384.61160117819 -0.000000377404 -1384.61160065809 0.000000520091 -1384.61160123498 -0.000000576885 -1384.61160140939 -0.000000174415 -1384.61160141861 -0.000000009218 -1384.61160141902 -0.000000000403 -1384.61160141919 -0.000000000175 -1384.61160141923 -0.000000000041 -1384.61160141923 -0.000000000001 -1384.61160142 22 1.379026713735e+03 -6.867609012800e+03 2.297750679810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604152. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.22D-14 1.01D-09 XBig12= 3.53D+02 1.14D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.22D-14 1.01D-09 XBig12= 4.43D+02 6.43D+00. 96 vectors produced by pass 2 Test12= 1.22D-14 1.01D-09 XBig12= 1.08D+00 1.03D-01. 96 vectors produced by pass 3 Test12= 1.22D-14 1.01D-09 XBig12= 7.96D-04 2.10D-03. 82 vectors produced by pass 4 Test12= 1.22D-14 1.01D-09 XBig12= 2.00D-07 3.66D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.01D-09 XBig12= 1.98D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.01D-09 XBig12= 5.02D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.085 20.054 145.772 3.130 10.895 147.492 310.284 52.145 275.274 3.340 58.099 385.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2397.500S 2018-02-27T16:11:52.000+01:00 -76.54810 -18.86805 -18.83776 -18.82606 -18.82583 -18.82536 -18.82446 -18.79513 -18.78185 -14.22575 -10.07047 -10.01161 -10.00192 -9.99948 -9.99940 -9.99676 -9.95411 -9.95343 -9.94788 -9.92085 -6.51677 -4.73331 -4.73285 -4.73265 -1.13392 -1.06069 -1.03454 -1.00623 -0.98161 -0.96203 -0.95374 -0.91929 -0.81526 -0.77285 -0.73891 -0.71405 -0.67314 -0.67045 -0.64326 -0.61159 -0.58609 -0.57305 -0.54026 -0.52577 -0.52068 -0.50471 -0.49351 -0.47884 -0.46770 -0.45915 -0.45113 -0.44809 -0.43718 -0.43314 -0.42729 -0.41980 -0.41490 -0.40486 -0.40276 -0.39765 -0.38780 -0.38326 -0.36748 -0.36014 -0.35513 -0.34687 -0.33412 -0.32008 -0.30334 -0.30114 -0.29067 -0.28889 -0.27826 -0.27770 -0.27512 -0.26930 -0.26232 -0.26026 -0.25037 -0.14561 -0.11960 -0.09667 -0.03865 -0.02787 -0.01713 0.00585 0.01610 0.03847 0.04387 0.04762 0.05390 0.06877 0.08729 0.08987 0.09114 0.09285 0.09765 0.10747 0.11114 0.11847 0.12239 0.12344 0.13056 0.13544 0.14966 0.15040 0.16544 0.17218 0.18227 0.18960 0.19157 0.20223 0.21650 0.23251 0.23917 0.23946 0.24496 0.25933 0.27559 0.27662 0.28382 0.29015 0.29549 0.30539 0.30895 0.31595 0.32017 0.32710 0.33649 0.34003 0.34922 0.35534 0.36003 0.36644 0.37420 0.38127 0.39273 0.40611 0.41282 0.42682 0.44595 0.45422 0.46385 0.49375 0.50380 0.51040 0.52225 0.52963 0.53919 0.55346 0.56876 0.57793 0.60450 0.61197 0.61522 0.62554 0.65210 0.66321 0.67853 0.69447 0.71168 0.71561 0.73197 0.73924 0.74528 0.75498 0.76407 0.78291 0.80078 0.81890 0.82249 0.84110 0.84194 0.85222 0.88077 0.89337 0.91216 0.91650 0.94516 0.96116 0.96859 0.98436 1.01088 1.01888 1.03979 1.04189 1.05329 1.07794 1.08845 1.09938 1.11867 1.13609 1.14767 1.15672 1.18616 1.21167 1.24370 1.33867 1.35212 1.38416 1.53687 1.55505 1.58307 1.63015 1.66843 1.69592 1.71121 1.79306 4.59939 4.64201 4.70331 6.22474 22.23708 22.39224 22.40827 22.50788 22.53926 22.55482 22.58669 22.60071 22.61506 22.67404 31.27032 41.42044 41.43854 41.44300 41.46126 41.47561 41.51124 41.52583 41.55123 166.58096 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 P O O O O O O O O N C C C C C C C C C C H H H H H H H H H H H H 1.403252 -0.440600 -0.455736 -0.546367 -0.177231 -0.196390 -0.530647 -0.192239 -0.177277 0.111525 0.262702 -0.380707 -0.352602 -0.391971 -0.695533 0.228286 0.205772 -0.309642 -0.243653 -0.135766 0.289350 0.226800 0.228389 0.280987 0.215077 0.242828 0.227698 0.245571 0.233164 0.284908 0.266021 0.274032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O O O O O O N C C C C C C C C C C 1.403252 -0.440600 -0.455736 -0.546367 -0.177231 -0.196390 -0.530647 -0.192239 -0.177277 0.111525 0.262702 0.135443 0.156773 0.065935 0.010899 0.228286 0.205772 -0.024734 0.022368 0.138266 0.00000 1.46820844e+00 3.90955256e+00 9.28594436e-01 2.04084751e+02 2.00540223e+01 1.45771968e+02 3.13001723e+00 1.08951909e+01 1.47491869e+02 -3.4814 -0.0001 0.0012 0.0016 4.6723 6.2913 15.1029 22.8450 39.5228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9237 22.8289 39.5221 58.0976 62.9086 69.7553 82.3442 97.3317 123.2923 161.6376 169.3595 180.8582 190.4668 218.5660 248.7788 260.7810 274.0542 291.0736 303.6624 338.1772 362.1899 387.1073 395.5011 431.3648 466.2665 504.7602 517.9416 558.1782 584.5370 589.6020 600.2296 651.1694 666.8667 687.5954 712.0832 734.5558 762.1777 764.9353 775.1234 848.5528 851.6278 869.3173 877.5989 901.5078 910.0214 923.7353 932.1115 961.2194 996.3308 1031.9734 1048.4434 1054.0740 1057.5801 1085.6582 1109.7602 1136.6813 1144.3315 1195.6707 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