Gaussian 09 GINC-KIMIK2063 CBGUSER 000129965 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:11,9,15,10,16,17,6,7,8,14,12,13,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.2,16.1,17.1/rA:28O1O1NN2N1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s8;s9;s8;s1s3;s2s3;s4s10;s11s14;s12;s13s16;s6;s6;s7;s7;s9;s10;s10;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17008.inp" -scrdir="/scratch/" chk=000129965.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 000129965 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 15 16 16 17 12 13 7 12 13 5 14 7 8 18 19 20 21 9 11 10 22 14 23 24 15 25 16 17 15 26 17 27 28 1.2194 1.2192 1.4387 1.375 1.3747 1.1387 1.3187 1.5228 1.4987 1.0986 1.0974 1.0963 1.0962 1.3442 1.4508 1.4979 1.087 1.5055 1.0955 1.0954 1.3383 1.0863 1.471 1.4714 1.4676 1.0829 1.3337 1.0768 1.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 7 7 7 8 8 18 3 3 3 6 6 20 6 6 9 8 8 10 9 9 9 14 14 23 8 8 15 1 1 3 2 2 3 4 4 10 11 11 14 12 12 17 13 13 16 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 8 18 19 18 19 19 6 20 21 20 21 21 9 11 11 10 22 22 14 23 24 23 24 24 15 25 25 3 16 16 3 17 17 10 15 15 14 26 26 17 27 27 16 28 28 124.8677 124.8648 110.2676 112.8331 109.056 109.5813 109.3755 110.353 105.3628 112.675 108.8054 108.1877 110.3012 108.813 107.9271 122.6893 116.8161 120.4946 123.6566 119.8243 116.5189 111.8545 109.5767 109.6594 108.6824 108.7047 108.2869 123.3003 117.8282 118.8711 129.3235 124.0557 106.6208 129.5373 123.891 106.5716 119.0046 117.9438 123.0516 117.6423 122.0833 120.2743 108.2357 124.5216 127.2426 108.3042 124.4945 127.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 5 5 4 4 14 14 26 26 -1 -2 180.0058 estimate D2E/DX2|estimate D2E/DX2 180.0011 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 12 12 12 13 13 13 7 7 13 13 7 7 12 12 8 8 8 18 18 18 19 19 19 7 7 18 18 19 19 6 6 11 11 6 6 9 9 8 8 8 22 22 22 9 9 23 23 24 24 8 8 25 25 1 1 3 3 2 2 3 3 4 4 10 10 12 12 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 7 7 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 6 20 21 6 20 21 1 16 1 16 2 17 2 17 3 20 21 3 20 21 3 20 21 9 11 9 11 9 11 10 22 10 22 15 25 15 25 14 23 24 14 23 24 4 15 4 15 4 15 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 28 93.7148 -28.9346 -145.9445 -86.2829 151.0676 34.0577 -0.2171 179.8953 179.781 -0.1066 0.1899 -179.8924 -179.8082 0.1096 -61.3772 60.4296 178.6423 60.3768 -177.8165 -59.6038 175.2346 -62.9587 55.254 92.5129 -87.4892 -29.0604 150.9374 -144.5277 35.4702 179.984 0.1565 -0.0137 -179.8412 179.9463 0.1802 -0.0559 -179.8219 0.1024 120.6951 -120.5745 179.9351 -59.4722 59.2582 179.8547 -0.138 58.7426 -121.2501 -58.9147 121.0926 0.0195 -179.8806 179.7832 -0.1169 -179.8342 0.0918 0.0608 179.9869 179.8543 -0.0709 -0.0693 -179.9945 -179.9085 -0.0066 0.0842 179.9862 0.0051 179.9277 -179.9183 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7077 LenP2D= 24043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.04D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00468 0.00819 0.00891 0.00911 0.01387 0.01474 0.01570 0.01592 0.01722 0.01796 0.01953 0.02076 0.02178 0.02314 0.02368 0.02701 0.02818 0.04134 0.04215 0.04477 0.04605 0.05334 0.05567 0.06742 0.08104 0.09274 0.09648 0.09924 0.11084 0.12897 0.12979 0.15306 0.15975 0.16000 0.16003 0.16012 0.21190 0.22122 0.22218 0.22490 0.22739 0.23222 0.24270 0.24562 0.24719 0.24918 0.25002 0.25528 0.29795 0.31256 0.31910 0.32751 0.33560 0.33836 0.33951 0.34067 0.34116 0.34193 0.34244 0.35050 0.35174 0.35243 0.35625 0.35985 0.36381 0.36519 0.37757 0.39905 0.46248 0.48717 0.54127 0.56277 0.58744 0.62251 0.94084 0.95714 1.29190 RFO step: Lambda=-5.18433860D-07. 1 2 3 0.00175709 0.00000280 0.00000000 0.00000300 0.00000243 0.00000243 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 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 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 2.37177 2.37657 2.77794 2.68784 2.67708 2.25359 2.50762 2.93715 2.87344 2.08632 2.09545 2.08722 2.08856 2.58948 2.77834 2.87546 2.07515 2.90436 2.10189 2.10088 2.60216 2.07022 2.85218 2.85320 2.73835 2.07015 2.57174 2.05992 2.06000 2.17527 2.18296 1.92446 1.98397 1.89612 1.86016 1.92962 1.91951 1.86985 1.97030 1.85418 1.89713 1.93956 1.90642 1.89410 2.11588 2.06849 2.09881 2.16989 2.09251 2.02076 1.94644 1.91115 1.91132 1.92555 1.92670 1.83966 2.11513 2.08267 2.08537 2.19238 2.23900 1.85165 2.19292 2.23625 1.85402 2.05534 2.09503 2.13281 2.10305 2.11459 2.06554 1.89733 2.12604 2.25980 1.89731 2.12682 2.25905 3.17747 3.14286 1.92650 -0.20347 -2.23868 -1.17805 2.97517 0.93996 0.05068 -3.10890 -3.12323 0.00038 -0.03264 3.11084 3.14144 0.00173 -1.06677 1.01444 3.10367 1.08944 -3.11254 -1.02331 3.09901 -1.10297 0.98626 1.97588 -1.16367 -0.16197 2.98166 -2.22338 0.92025 -3.13841 0.01100 0.00111 -3.13267 -3.13065 0.00637 0.01296 -3.13321 -0.01669 2.11954 -2.15449 3.11738 -1.02958 0.97957 -3.12403 0.02066 1.03122 -2.10727 -0.99508 2.14961 -0.00861 3.13504 3.13756 -0.00197 3.12036 -0.01455 -0.00260 -3.13751 3.14012 -0.00451 -0.00342 3.13513 3.13550 -0.00809 -0.00926 3.13034 0.00366 -3.13459 3.13790 -0.00035 0.00002 0.00003 0.00003 0.00005 -0.00007 0.00006 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00006 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 0.00007 -0.00006 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00003 0.00008 -0.00011 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00004 0.00005 0.00000 -0.00003 0.00001 0.00008 -0.00003 -0.00004 0.00011 -0.00009 0.00017 -0.00003 -0.00003 -0.00005 -0.00012 0.00000 0.00002 -0.00002 -0.00012 -0.00001 0.00012 -0.00001 -0.00001 0.00002 0.00001 -0.00011 -0.00016 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 0.00004 0.00005 -0.00013 0.00032 -0.00030 -0.00011 -0.00003 0.00010 0.00000 0.00000 -0.00042 0.00054 0.00004 -0.00022 0.00007 -0.00013 0.00020 -0.00007 0.00003 -0.00010 0.00006 0.00007 0.00006 0.00008 -0.00012 -0.00010 0.00001 0.00004 0.00018 -0.00022 -0.00001 -0.00012 0.00007 0.00004 -0.00014 0.00009 -0.00023 0.00035 -0.00012 0.00005 -0.00017 0.00011 -0.00003 -0.00008 0.00011 -0.00001 -0.00005 0.00006 0.00061 0.00025 0.00261 0.00284 0.00272 0.00371 0.00395 0.00382 0.00046 -0.00029 -0.00050 -0.00125 -0.00166 0.00055 -0.00069 0.00152 0.00006 -0.00044 -0.00047 0.00002 -0.00049 -0.00052 -0.00019 -0.00069 -0.00073 0.00433 0.00311 0.00452 0.00330 0.00447 0.00326 -0.00084 -0.00072 0.00040 0.00052 0.00095 0.00070 -0.00026 -0.00050 -0.00032 -0.00038 -0.00030 -0.00043 -0.00050 -0.00041 0.00037 0.00012 0.00033 0.00008 0.00044 0.00020 0.00007 -0.00011 0.00031 0.00013 -0.00034 -0.00015 0.00045 0.00064 0.00107 0.00116 -0.00122 -0.00114 -0.00026 -0.00009 -0.00001 0.00016 0.00047 0.00038 0.00026 0.00017 0.00006 0.00002 0.00001 0.00013 -0.00007 -0.00013 0.00016 -0.00038 0.00013 -0.00002 0.00013 0.00016 0.00003 -0.00006 0.00010 0.00024 0.00001 -0.00027 0.00004 0.00003 -0.00005 -0.00004 0.00012 0.00031 0.00009 0.00003 0.00003 0.00003 0.00004 -0.00026 0.00012 0.00016 -0.00061 0.00049 0.00028 0.00002 -0.00021 0.00008 -0.00011 0.00018 -0.00042 0.00009 0.00048 -0.00025 0.00015 -0.00032 0.00017 -0.00005 0.00011 -0.00006 -0.00015 -0.00014 -0.00011 0.00032 0.00018 -0.00010 -0.00018 -0.00017 0.00035 -0.00021 0.00031 -0.00008 -0.00009 0.00022 -0.00013 0.00039 -0.00061 0.00022 -0.00001 0.00024 -0.00023 0.00001 0.00010 -0.00011 0.00003 0.00000 -0.00003 0.00030 -0.00008 0.00057 0.00040 0.00081 -0.00026 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-0.00003 0.00020 0.00008 -0.00009 -0.00014 0.00001 0.00013 -0.00020 0.00021 0.00000 -0.00006 0.00008 -0.00004 0.00016 -0.00025 0.00010 0.00004 0.00008 -0.00012 -0.00003 0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00091 0.00017 0.00318 0.00325 0.00353 0.00345 0.00351 0.00380 -0.00134 -0.00082 -0.00157 -0.00105 -0.00205 0.00229 -0.00181 0.00253 -0.00015 -0.00044 -0.00042 -0.00023 -0.00052 -0.00050 0.00004 -0.00025 -0.00023 0.00073 0.00056 0.00070 0.00053 0.00068 0.00050 -0.00033 -0.00003 -0.00015 0.00015 0.00006 0.00010 -0.00011 -0.00007 0.00031 0.00046 0.00029 0.00003 0.00017 0.00000 0.00021 -0.00025 0.00022 -0.00024 0.00017 -0.00029 0.00017 0.00007 0.00013 0.00003 -0.00050 0.00072 -0.00103 0.00019 0.00129 0.00277 -0.00320 -0.00172 -0.00044 -0.00034 0.00003 0.00013 0.00257 0.00095 0.00122 -0.00040 2.37181 2.37660 2.77803 2.68794 2.67697 2.25358 2.50770 2.93694 2.87354 2.08627 2.09552 2.08727 2.08859 2.58944 2.77842 2.87558 2.07515 2.90420 2.10192 2.10090 2.60212 2.07019 2.85219 2.85335 2.73839 2.07016 2.57171 2.05993 2.06002 2.17505 2.18314 1.92449 1.98368 1.89631 1.86033 1.92961 1.91941 1.86993 1.97019 1.85394 1.89725 1.93969 1.90668 1.89392 2.11591 2.06837 2.09891 2.16988 2.09252 2.02076 1.94637 1.91108 1.91129 1.92575 1.92678 1.83957 2.11499 2.08268 2.08550 2.19218 2.23920 1.85165 2.19286 2.23633 1.85397 2.05550 2.09477 2.13291 2.10309 2.11466 2.06543 1.89730 2.12606 2.25979 1.89734 2.12677 2.25908 3.17838 3.14303 1.92968 -0.20022 -2.23515 -1.17461 2.97868 0.94375 0.04934 -3.10972 -3.12480 -0.00067 -0.03469 3.11313 3.13963 0.00427 -1.06693 1.01399 3.10325 1.08920 -3.11306 -1.02381 3.09905 -1.10322 0.98604 1.97661 -1.16312 -0.16127 2.98219 -2.22270 0.92076 -3.13873 0.01097 0.00096 -3.13252 -3.13059 0.00647 0.01285 -3.13328 -0.01638 2.12000 -2.15421 3.11741 -1.02940 0.97957 -3.12382 0.02041 1.03144 -2.10751 -0.99491 2.14932 -0.00844 3.13511 3.13769 -0.00195 3.11986 -0.01383 -0.00364 -3.13732 3.14141 -0.00174 -0.00662 3.13341 3.13507 -0.00843 -0.00923 3.13047 0.00624 -3.13364 3.13913 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000028 0.008810 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487775e-06 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 1 2 3 3 3 4 4 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 15 16 16 17 12 13 7 12 13 5 14 7 8 18 19 20 21 9 11 10 22 14 23 24 15 25 16 17 15 26 17 27 28 1.2551 1.2576 1.47 1.4223 1.4167 1.1925 1.327 1.5543 1.5206 1.104 1.1089 1.1045 1.1052 1.3703 1.4702 1.5216 1.0981 1.5369 1.1123 1.1117 1.377 1.0955 1.5093 1.5098 1.4491 1.0955 1.3609 1.0901 1.0901 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 12 7 7 7 8 8 18 3 3 3 6 6 20 6 6 9 8 8 10 9 9 9 14 14 23 8 8 15 1 1 3 2 2 3 4 4 10 11 11 14 12 12 17 13 13 16 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 8 18 19 18 19 19 6 20 21 20 21 21 9 11 11 10 22 22 14 23 24 23 24 24 15 25 25 3 16 16 3 17 17 10 15 15 14 26 26 17 27 27 16 28 28 124.6336 125.0746 110.2636 113.6733 108.6394 106.5791 110.5592 109.98 107.1344 112.8897 106.2369 108.6974 111.1284 109.2296 108.524 121.2311 118.5157 120.2531 124.3257 119.8917 115.7812 111.523 109.501 109.5105 110.3258 110.392 105.4048 121.188 119.3285 119.483 125.6139 128.285 106.0918 125.645 128.1276 106.2273 117.7623 120.0362 122.2013 120.496 121.1569 118.347 108.7088 121.8131 129.4768 108.708 121.8577 129.434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 5 4 14 26 -1 182.0557 -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 12 12 12 13 13 13 7 7 13 13 7 7 12 12 8 8 8 18 18 18 19 19 19 7 7 18 18 19 19 6 6 11 11 6 6 9 9 8 8 8 22 22 22 9 9 23 23 24 24 8 8 25 25 1 1 3 3 2 2 3 3 4 4 10 10 12 12 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 7 7 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 6 20 21 6 20 21 1 16 1 16 2 17 2 17 3 20 21 3 20 21 3 20 21 9 11 9 11 9 11 10 22 10 22 15 25 15 25 14 23 24 14 23 24 4 15 4 15 4 15 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 110.3801 -11.6579 -128.2667 -67.4975 170.4644 53.8556 2.9037 -178.127 -178.9477 0.0216 -1.8702 178.238 179.9911 0.0994 -61.1216 58.123 177.8272 62.4201 -178.3352 -58.6311 177.56 -63.1954 56.5088 113.2095 -66.6736 -9.2802 170.8367 -127.3905 52.7265 -179.8174 0.6304 0.0636 -179.4886 -179.3732 0.3648 0.7425 -179.5194 -0.9561 121.4407 -123.4435 178.6128 -58.9904 56.1254 -178.9939 1.1838 59.0846 -120.7377 -57.0139 123.1637 -0.4932 179.6246 179.7692 -0.1131 178.7834 -0.8339 -0.1491 -179.7663 179.9157 -0.2583 -0.1961 179.6299 179.6512 -0.4634 -0.5305 179.355 0.2099 -179.5988 179.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 218.14729999999992 AuxInfo=1/0/N:11,9,15,10,16,17,6,7,8,14,12,13,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.2,16.1,17.1/rA:28O1O1NN2N1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s8;s9;s8;s1s3;s2s3;s4s10;s11s14;s12;s13s16;s6;s6;s7;s7;s9;s10;s10;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603652 0.000000 2.345744 2.347357 0.000000 5.178354 8.232256 6.404810 0.000000 6.096272 9.314920 7.475158 1.138729 0.000000 3.718658 3.607685 2.465348 5.629760 6.767672 0.000000 2.979655 2.982900 1.438681 6.371266 7.484390 1.522818 0.000000 3.323293 4.571298 2.997297 4.135505 5.274097 1.498742 2.517240 0.000000 3.471463 4.656384 3.296485 3.711234 4.808365 2.495855 3.364046 1.344218 0.000000 3.997417 6.012211 4.520879 2.435312 3.448611 3.897974 4.696367 2.506492 1.497912 0.000000 3.678595 5.848806 4.013465 3.584671 4.665227 2.512547 3.319257 1.450799 2.427141 2.910600 0.000000 1.219355 3.446075 1.375030 5.851956 6.831724 3.370288 2.494463 3.323095 3.359458 4.199621 4.105013 0.000000 3.445358 1.219224 1.374671 7.369212 8.424448 3.308457 2.494115 3.982235 3.999637 5.245283 5.192978 2.256100 0.000000 4.251000 7.000707 5.201691 1.318691 2.457420 4.312559 5.096386 2.817114 2.487814 1.505503 2.401557 4.805680 6.184281 0.000000 4.128339 6.921425 4.992093 2.388833 3.401917 3.771219 4.525124 2.455204 2.867991 2.613500 1.338341 4.776454 6.158179 1.467583 0.000000 2.379009 3.434533 2.282927 6.641652 7.540350 4.501485 3.682828 4.465399 4.142210 4.840865 5.403920 1.471025 2.275157 5.708919 5.963323 0.000000 3.434439 2.377456 2.282239 7.481148 8.439127 4.473978 3.682301 4.773225 4.465490 5.410187 5.931227 2.273850 1.471420 6.445594 6.670073 1.333660 0.000000 4.377115 3.119982 2.722591 6.138135 7.268679 1.098630 2.149050 2.132074 2.647308 4.125378 3.381629 3.778364 3.105482 4.833711 4.537495 4.624353 4.317854 0.000000 4.545990 4.371176 3.397943 6.047070 7.164924 1.097419 2.154872 2.143514 3.320820 4.601958 2.644049 4.327758 4.236285 4.764954 3.957685 5.532703 5.490420 1.746467 0.000000 2.690919 3.952875 2.070868 6.218394 7.289683 2.163163 1.096289 2.781631 3.785344 4.914873 3.102236 2.635784 3.323187 5.015100 4.237169 4.013692 4.304432 3.063564 2.513349 0.000000 3.917983 2.725465 2.062988 7.425513 8.545865 2.144114 1.096184 3.448428 4.302006 5.702803 4.236595 3.300484 2.645402 6.136569 5.505384 4.288621 4.010830 2.461684 2.441072 1.772928 0.000000 3.797791 3.985296 3.118685 4.610889 5.655057 2.713016 3.461351 2.107579 1.087001 2.208914 3.417571 3.340733 3.445270 3.476622 3.954733 3.803032 3.857500 2.454368 3.659098 4.133526 4.256169 0.000000 3.707695 6.076974 4.542293 2.719200 3.559639 4.504870 5.015546 3.210624 2.131528 1.095463 3.661711 3.937286 5.182739 2.126768 3.312577 4.333455 5.048905 4.723104 5.338919 5.206048 6.046968 2.552527 0.000000 5.050058 6.534068 5.337728 2.720632 3.561580 4.505381 5.490055 3.210840 2.132495 1.095357 3.661014 5.138286 5.900773 2.126975 3.311848 5.645863 6.070385 4.530870 5.136722 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13248 0.85916 0.97814 0.83796 1.03866 1.32905 1.02450 0.26157 0.41297 0.28421 1.13248 0.85918 0.97762 0.83441 1.08651 1.25048 1.05734 0.31010 0.34363 0.32166 1.15909 0.83098 0.82777 0.65467 1.06371 0.99363 1.08869 0.19743 0.07516 0.24941 1.15942 0.83056 0.88992 0.50630 1.04426 1.01788 0.98991 0.06207 0.24857 0.32599 1.16038 0.82962 0.94769 0.81088 0.96472 0.91061 0.82463 0.17785 0.20531 0.19534 1.17420 0.81414 0.72398 0.68387 0.88155 0.90945 0.91597 0.09747 0.18101 0.20653 1.17423 0.81423 0.73483 0.61509 0.93937 0.79404 0.94045 0.15071 0.07491 0.15889 1.17436 0.81394 0.75622 0.35378 0.88131 0.85981 0.86701 -0.10513 -0.04455 -0.06471 1.17432 0.81402 0.74196 0.54941 0.87560 0.86162 0.88628 0.17268 0.14456 0.20233 1.17419 0.81419 0.72834 0.65105 0.87729 0.93359 0.90381 0.10578 0.18596 0.14653 1.17429 0.81405 0.74746 0.51668 0.90403 0.87939 0.87175 0.02943 0.21485 0.17854 1.17443 0.81404 0.79972 0.17827 0.84005 0.89190 0.81526 0.08812 0.10674 0.12356 1.17443 0.81411 0.79866 0.18404 0.81675 0.93249 0.80067 0.11842 0.09375 0.12952 1.17410 0.81444 0.73791 0.33025 0.80393 0.90220 0.93864 0.00071 0.06461 -0.00487 1.17437 0.81404 0.75486 0.53299 0.93852 0.83439 0.84975 0.16803 0.15464 0.16961 1.17438 0.81404 0.76502 0.52081 0.85183 0.95990 0.81898 0.07860 0.17279 0.12181 1.17438 0.81404 0.76520 0.51849 0.87811 0.91174 0.84143 0.14637 0.06380 0.16652 0.51531 0.24043 0.51510 0.25421 0.51342 0.23295 0.51421 0.23603 0.52057 0.24019 0.51562 0.24917 0.51593 0.24878 0.52080 0.25011 0.51817 0.23233 0.51346 0.20383 0.51338 0.20424 -1.3172 -0.0895 -0.4233 1.3864 -114.2282 -91.0045 -98.8182 12.0909 -3.9918 9.1650 -12.8779 10.3458 2.5321 12.0909 -3.9918 9.1650 -40.8758 -15.5293 -4.4203 -27.1255 -5.3760 30.4941 13.8926 2.2326 4.6079 -5.3530 -4970.0590 -944.5012 -511.0141 348.3970 -34.3670 39.7083 1.4829 -9.9382 2.0609 -891.2136 -768.6691 -255.0471 66.5784 4.9642 7.9976 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 0 218.14729999999992 AuxInfo=1/0/N:11,9,15,10,16,17,6,7,8,14,12,13,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.2,16.1,17.1/rA:28O1O1NN2N1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s8;s9;s8;s1s3;s2s3;s4s10;s11s14;s12;s13s16;s6;s6;s7;s7;s9;s10;s10;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697807 0.000000 2.382729 2.380136 0.000000 5.968548 7.835489 6.500030 0.000000 6.932251 8.946447 7.616386 1.192548 0.000000 4.014133 3.345521 2.520739 5.719746 6.912091 0.000000 2.995173 2.999973 1.470022 6.489599 7.660380 1.554274 0.000000 3.873492 4.226376 3.072564 4.200697 5.392741 1.520561 2.574054 0.000000 4.548160 4.324325 3.650694 3.750756 4.884918 2.520015 3.586856 1.370291 0.000000 5.172331 5.653158 4.830421 2.454173 3.492576 3.954497 4.912355 2.558237 1.521627 0.000000 3.758612 5.471117 3.827139 3.655318 4.802670 2.570648 3.215835 1.470236 2.463603 2.969099 0.000000 1.255089 3.540235 1.422346 6.230071 7.247741 3.591424 2.561373 3.655571 4.135876 4.955672 4.020303 0.000000 3.536772 1.257628 1.416652 7.189436 8.276598 3.235426 2.561496 3.848812 4.021680 5.216965 4.902382 2.329312 0.000000 5.024960 6.616569 5.294442 1.326976 2.519120 4.393080 5.203445 2.873769 2.528524 1.536920 2.453806 5.187076 6.014061 0.000000 4.372872 6.510749 4.859547 2.405340 3.493847 3.845003 4.493934 2.480830 2.873743 2.614490 1.377003 4.767252 5.858139 1.449071 0.000000 2.490103 3.550275 2.343321 6.835419 7.760112 4.657852 3.772790 4.666357 4.760500 5.434605 5.228796 1.509311 2.334484 5.911640 5.807501 0.000000 3.548020 2.491184 2.341364 7.367575 8.342255 4.503959 3.773024 4.758071 4.705382 5.578320 5.653027 2.334047 1.509848 6.355298 6.365814 1.360905 0.000000 4.714490 2.723857 2.785960 6.228551 7.404137 1.104035 2.175212 2.170270 2.628426 4.148263 3.491023 4.032282 2.988367 4.920325 4.642895 4.811721 4.345264 0.000000 4.732836 4.187621 3.435839 6.159955 7.338594 1.108863 2.151486 2.166549 3.279278 4.615540 2.809137 4.486628 4.209840 4.862974 4.123942 5.664769 5.540154 1.780397 0.000000 2.536098 4.033600 2.070964 6.345949 7.482671 2.207561 1.104512 2.837973 4.029362 5.161526 2.936423 2.599409 3.408373 5.125562 4.173419 4.041045 4.378355 3.102375 2.520094 0.000000 3.804025 2.931227 2.103360 7.553027 8.731401 2.183760 1.105217 3.511083 4.487614 5.895077 4.193188 3.303659 2.823025 6.252624 5.519350 4.365447 4.163324 2.490969 2.447102 1.793629 0.000000 5.070298 3.744093 3.712368 4.651559 5.721754 2.728286 3.795127 2.140885 1.098122 2.230406 3.464659 4.402503 3.693050 3.523932 3.971770 4.785289 4.423258 2.371729 3.555916 4.486019 4.528967 0.000000 5.131897 5.653205 4.898612 2.768911 3.617790 4.565861 5.297116 3.274644 2.163900 1.112272 3.739056 4.828354 5.116775 2.187891 3.341307 5.015514 5.182703 4.671179 5.382257 5.583190 6.292663 2.574545 0.000000 6.261555 6.255012 5.736058 2.756117 3.599233 4.574364 5.727195 3.285025 2.163624 1.111738 3.758319 5.991178 5.995567 2.188337 3.355365 6.413882 6.419048 4.610194 5.114140 6.053471 6.634262 2.557384 1.769198 0.000000 3.717580 5.777529 3.965022 4.542186 5.628909 2.759190 3.091496 2.222519 3.442268 4.064415 1.095511 4.167841 5.204433 3.446828 2.140366 5.549562 6.040480 3.825575 2.700691 2.512415 3.938389 4.353058 4.808133 4.831744 0.000000 4.783626 7.468489 5.647541 2.639908 3.478713 4.728093 5.229614 3.483770 3.969216 3.592020 2.158035 5.406141 6.752144 2.192560 1.095474 6.503876 7.203252 5.612096 4.873192 4.714643 6.225844 5.067236 4.240044 4.255268 2.483010 0.000000 2.862196 4.593943 3.376215 7.062492 7.871012 5.635920 4.754921 5.476904 5.496524 5.936791 5.873224 2.280532 3.406180 6.299927 6.262897 1.090060 2.219588 5.844483 6.633845 4.876642 5.379474 5.591742 5.379009 6.935916 6.204423 6.856660 0.000000 4.591770 2.862402 3.373734 8.070348 8.992649 5.377871 4.755648 5.634076 5.399948 6.199903 6.619164 3.405636 2.281537 7.118415 7.276055 2.219240 1.090104 5.053816 6.418302 5.432913 5.046206 4.953797 5.689695 6.945488 7.069701 8.146253 2.746349 0.000000 0.8387629 0.2681078 0.2559963 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7055 LenP2D= 23773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.65D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.069523393925 -777.063488906041 0.006034487884 -776.291814028594 0.771674877447 -777.186778692940 -0.894964664346 -777.418668503584 -0.231889810643 -777.442887210091 -0.024218706507 -777.469264496449 -0.026377286359 -777.475819898931 -0.006555402482 -777.476199170020 -0.000379271088 -777.476301481461 -0.000102311441 -777.476314298208 -0.000012816747 -777.476323311543 -0.000009013335 -777.476327088129 -0.000003776586 -777.476396801247 -0.000069713118 -777.476396522959 0.000000278288 -777.476396937562 -0.000000414603 -777.476397162551 -0.000000224989 -777.476397308046 -0.000000145495 -777.476397316554 -0.000000008507 -777.476397317424 -0.000000000871 -777.476397317512 -0.000000000088 -777.476397317508 0.000000000005 -777.476397317509 -0.000000000002 -777.476397318 23 7.752794093526e+02 -4.097926433217e+03 1.402870892912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18209486e-01 -3.52108842e-02 -1.66522906e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043609663 0.004011531 0.041278927 -0.029457039 0.049900421 -0.024356124 0.006772025 0.027641926 0.010380147 -0.089100835 0.049220309 -0.003734982 0.098809680 -0.055662968 0.003047312 0.000770260 0.004190863 -0.015019305 -0.002915148 0.014761865 0.009505163 0.002007563 0.013509561 0.008118562 -0.002938583 -0.008036327 -0.011635205 0.001959580 -0.002639775 0.000268858 -0.022581892 0.022120541 0.011432819 -0.009496308 -0.025930561 -0.011624059 -0.003506869 -0.031340104 -0.004031312 0.008373866 0.015989018 0.021669935 0.021483583 -0.028262206 -0.016010471 -0.000430674 -0.022018602 -0.000585699 -0.012195760 -0.015703603 -0.010450533 -0.004562156 -0.000227766 -0.003805614 0.000577929 0.004698631 0.004497097 0.001985516 -0.002207242 0.005019928 -0.005622551 0.002954450 0.001128255 -0.004137799 -0.001627663 -0.006512854 -0.002987824 -0.010623164 -0.004162551 0.000988978 -0.003147545 -0.011387380 -0.001824360 0.005690167 0.004645270 0.007033781 0.000050651 0.004305186 0.005220759 -0.007453304 0.004558365 -0.007835386 0.000140897 -0.006539734 0.098809680 0.021804958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.503055497007 -777.504016139476 -0.000960642468 -777.504002908520 0.000013230956 -777.504020035325 -0.000017126805 -777.504023093188 -0.000003057863 -777.504099983136 -0.000076889948 -777.504098612586 0.000001370550 -777.504100282123 -0.000001669537 -777.504100496223 -0.000000214100 -777.504100554366 -0.000000058143 -777.504100558667 -0.000000004301 -777.504100558937 -0.000000000270 -777.504100559057 -0.000000000120 -777.504100559058 -0.000000000001 -777.504100559044 0.000000000014 -777.504100559 15 7.738046665433e+02 -4.042354365573e+03 1.376071097974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781127 -18.780563 -14.127142 -14.084190 -14.060873 -10.035127 -10.034937 -9.963595 -9.953231 -9.952674 -9.952539 -9.930750 -9.922219 -9.918525 -9.911444 -9.909148 -9.903752 -1.014970 -0.995750 -0.978184 -0.895855 -0.810664 -0.779038 -0.751712 -0.698211 -0.690992 -0.642876 -0.631412 -0.585420 -0.568346 -0.560383 -0.512462 -0.504876 -0.455606 -0.454784 -0.446198 -0.436712 -0.433544 -0.426524 -0.411513 -0.404103 -0.391539 -0.389216 -0.386360 -0.377761 -0.377172 -0.376052 -0.374503 -0.362560 -0.362349 -0.328967 -0.315133 -0.300421 -0.287072 -0.281317 -0.253182 -0.248612 -0.233086 -0.231966 -0.159527 -0.143133 -0.106343 -0.077699 -0.009709 -0.007924 0.002470 0.046585 0.074608 0.082657 0.090495 0.095546 0.101606 0.106544 0.118323 0.124525 0.130882 0.134308 0.135298 0.143042 0.147755 0.163224 0.170132 0.178919 0.181061 0.184889 0.191514 0.201980 0.209531 0.222340 0.229680 0.238240 0.246599 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15.953750 15.955400 15.958515 15.957613 15.955358 15.956114 15.956457 15.955733 15.955042 2.390384 2.396720 2.670092 2.187430 1.769079 1.554304 1.661905 1.597474 1.536251 1.656806 1.970170 1.575038 1.423386 1.545268 1.450590 1.295229 1.537721 1.425170 1.251369 1.338763 1.360645 1.457764 1.484457 1.554682 2.185800 1.624765 1.298727 1.280723 2.069732 1.567611 1.463485 1.632319 1.529479 1.283185 1.460947 1.388117 1.123796 1.584014 2.301102 1.901199 1.420453 2.342058 1.510873 1.925285 2.238026 1.613426 2.043821 2.000945 1.848871 1.511966 1.498716 1.262245 1.510486 1.402487 1.383530 1.452947 1.329493 1.410784 1.365710 1.430162 1.286669 1.323949 1.260498 1.675589 1.924488 1.432775 1.336728 1.455144 1.410887 1.591399 1.463314 1.397249 1.542807 1.788769 1.554076 1.393897 1.412523 1.449076 1.667217 1.791416 1.758889 1.945404 1.838446 1.508585 1.801361 1.476704 1.747629 1.706979 1.681805 1.978788 2.030339 1.589074 2.427402 1.517489 2.019525 1.590737 1.871715 1.884104 1.857186 1.988158 2.410841 1.744016 2.546607 1.969851 1.905365 2.035055 2.430263 2.980724 2.276083 1.965368 1.856722 2.171879 2.696583 2.436304 2.775333 2.110570 2.351324 2.471616 2.459803 2.429236 2.241851 2.532413 2.396820 2.177143 2.603689 2.605742 2.602830 2.623850 2.640157 2.704472 3.251608 2.875578 2.905175 2.972822 2.838706 3.001057 2.986786 2.971555 2.994488 3.033113 2.986533 2.932160 2.624197 2.673702 2.704271 2.658976 2.881302 2.741345 2.732357 3.763994 2.741375 3.303701 3.148979 2.950050 3.162359 3.724129 5.165175 5.176103 57.411384 57.410780 57.412009 57.383318 57.409488 57.401401 57.403875 57.391792 57.385200 57.388888 57.402686 57.383418 80.081392 80.075393 80.054474 105.842921 105.843855 7.738046665433D+02 PT2126.500S Tue Jul 4 23:13:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.158692 -0.173397 -0.140567 -0.074871 -0.027014 -0.588169 -0.396767 0.507966 -0.422783 -0.520717 -0.330470 0.167913 0.137166 0.238070 -0.391197 -0.278150 -0.280072 0.244260 0.230688 0.253634 0.249758 0.239233 0.235217 0.235282 0.229088 0.249497 0.282712 0.282382 0.00000 -10.03513 -10.03494 -9.96359 -9.95323 -9.95267 -9.95254 -9.93075 -9.92222 -9.91852 -9.91144 -9.90915 -9.90375 -1.01497 -0.99575 -0.97818 -0.89586 -0.81066 -0.77904 -0.75171 -0.69821 -0.69099 -0.64288 -0.63141 -0.58542 -0.56835 -0.56038 -0.51246 -0.50488 -0.45561 -0.45478 -0.44620 -0.43671 -0.43354 -0.42652 -0.41151 -0.40410 -0.39154 -0.38922 -0.38636 -0.37776 -0.37717 -0.37605 -0.37450 -0.36256 -0.36235 -0.32897 -0.31513 -0.30042 -0.28707 -0.28132 -0.25318 -0.24861 -0.23309 -0.23197 -0.15953 -0.14313 -0.10634 -0.07770 -0.00971 -0.00792 0.00247 0.04659 0.07461 0.08266 0.09050 0.09555 0.10161 0.10654 0.11832 0.12452 0.13088 0.13431 0.13530 0.14304 0.14775 0.16322 0.17013 0.17892 0.18106 0.18489 0.19151 0.20198 0.20953 0.22234 0.22968 0.23824 0.24660 0.27138 0.27356 0.28340 0.28768 0.29624 0.30194 0.30614 0.31020 0.32069 0.33291 0.33832 0.33957 0.34717 0.35101 0.35898 0.36558 0.37303 0.38140 0.38743 0.39063 0.39926 0.42108 0.42753 0.42963 0.44120 0.44439 0.44928 0.45759 0.47164 0.48481 0.49131 0.50202 0.50420 0.52021 0.53616 0.54788 0.56108 0.57792 0.61380 0.62387 0.62944 0.63847 0.64554 0.64924 0.68399 0.70581 0.71571 0.72464 0.75023 0.76941 0.78614 0.78903 0.80018 0.83058 0.84176 0.86987 0.88144 0.88775 0.91691 0.92480 0.94502 0.97440 0.98271 1.01659 1.02424 1.05136 1.05660 1.09003 1.12191 1.13347 1.14144 1.19503 1.22237 1.23073 1.27772 1.31501 1.33077 1.35755 1.38507 1.45455 1.48192 1.66421 1.67413 22.26826 22.33782 22.42464 22.47648 22.50668 22.55790 22.56641 22.61523 22.65021 22.65833 22.71420 22.75061 31.29483 31.49198 31.51285 41.52121 41.52598 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78113 -18.78056 -14.12714 -14.08419 -14.06087 -10.03513 -10.03494 -9.96359 -9.95323 -9.95267 -9.95254 -9.93075 -9.92222 -9.91852 -9.91144 -9.90915 -9.90375 -1.01497 -0.99575 -0.97818 -0.89586 -0.81066 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6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13256 0.85910 0.98222 0.85301 1.00554 1.32390 1.03124 0.31341 0.43369 0.25549 1.13256 0.85911 0.98066 0.85409 1.05344 1.22823 1.08119 0.35390 0.35840 0.30044 1.15922 0.83097 0.82627 0.69936 1.08798 0.97473 1.02297 0.32677 0.11140 0.16568 1.15947 0.83062 0.88561 0.55658 1.03001 1.02736 0.95550 0.06177 0.24393 0.34049 1.16055 0.82952 0.96041 0.85064 0.94364 0.97440 0.71920 0.18834 0.24611 0.17885 1.17425 0.81416 0.72186 0.70356 0.86531 0.90261 0.91161 0.09953 0.17740 0.20460 1.17431 0.81424 0.73385 0.63908 0.92591 0.76937 0.94134 0.15776 0.06734 0.14776 1.17442 0.81402 0.75490 0.38484 0.86338 0.82047 0.89255 -0.07241 0.05257 -0.18858 1.17439 0.81409 0.74319 0.57473 0.85553 0.82172 0.91253 0.16337 0.19035 0.17343 1.17426 0.81421 0.72562 0.67810 0.87571 0.92597 0.87572 0.12696 0.18770 0.13222 1.17434 0.81411 0.74634 0.54557 0.88312 0.84329 0.89512 0.05704 0.22454 0.13724 1.17458 0.81414 0.79968 0.22706 0.77893 0.87321 0.82775 0.12666 0.10059 0.08442 1.17457 0.81415 0.79846 0.23762 0.76652 0.90828 0.80911 0.13832 0.07230 0.10058 1.17416 0.81442 0.74272 0.32780 0.80306 0.89857 0.92315 0.01896 0.12038 -0.09997 1.17439 0.81408 0.75331 0.54928 0.91228 0.81712 0.87888 0.16322 0.18948 0.13352 1.17445 0.81411 0.76475 0.54148 0.78999 0.93465 0.86664 0.14521 0.15486 0.06362 1.17445 0.81410 0.76427 0.54316 0.81134 0.89025 0.89065 0.18328 0.07869 0.10289 0.51160 0.23401 0.50977 0.27150 0.50929 0.24487 0.51142 0.24491 0.51442 0.25267 0.50875 0.25816 0.50871 0.25614 0.51499 0.25849 0.51291 0.24399 0.50681 0.21890 0.50693 0.21907 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 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.190170 -0.202023 -0.205340 -0.091333 -0.051661 -0.574898 -0.370982 0.503839 -0.423337 -0.516481 -0.320705 0.192982 0.180091 0.276749 -0.385569 -0.249765 -0.253089 0.254388 0.218729 0.245838 0.243673 0.232918 0.233094 0.235142 0.226520 0.243098 0.274293 0.273999 0.00000 -6.00831685e-01 -1.00607918e-01 -2.31628989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5272 -0.2557 -0.5887 1.6566 -112.0126 -90.9012 -102.1215 10.8912 -3.7665 7.5074 -10.3342 10.7773 -0.4431 10.8912 -3.7665 7.5074 -71.4656 -15.3495 -22.5978 -38.2807 1.6905 30.9754 29.3313 3.0878 5.9331 -8.5357 -4830.2940 -928.6060 -821.5129 304.9277 95.4074 53.1751 26.1847 101.8459 59.8264 -878.0488 -816.1983 -289.2246 52.2981 33.6751 10.0211 0 -777.5041006 3.323E-9 7.307E-5 -7.683202,8.0126268,-0.3294248,8.0973345,-2.8002804,5.5815454 C01 [X(C12H11N3O2)] -0.6008317 -0.1006079 -0.231629 @ 0.000051053 0.000039777 -0.000005042 -0.000096456 0.000062808 0.000063327 -0.000117066 0.000017821 -0.000026816 0.000001946 0.000046710 0.000043784 0.000047001 -0.000043792 -0.000020383 -0.000076761 0.000047349 -0.000040245 0.000011047 0.000051590 0.000006226 0.000027099 -0.000092570 -0.000027369 -0.000059725 0.000006762 0.000030936 0.000083347 -0.000006885 0.000068222 0.000033947 0.000042461 0.000061229 -0.000138594 -0.000088540 0.000101669 0.000415662 -0.000074243 -0.000210989 -0.000102740 -0.000003553 -0.000096476 -0.000025935 0.000005992 -0.000008678 0.000062805 0.000017968 -0.000094813 -0.000153852 -0.000015317 0.000181381 0.000006702 -0.000003342 0.000020103 0.000012874 0.000009236 0.000000128 0.000012208 -0.000036107 -0.000013222 -0.000001496 0.000007039 0.000042326 0.000009003 0.000014482 -0.000006114 -0.000012358 -0.000003248 -0.000027438 -0.000003054 -0.000003637 -0.000014064 0.000006928 0.000007505 -0.000019826 0.000008310 -0.000010397 -0.000004779 0.000017265 -0.000004616 -0.000005595 -0.000019159 0.000008749 0.000002517 218.14729999999992 AuxInfo=1/0/N:11,9,15,10,16,17,6,7,8,14,12,13,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.2,16.1,17.1/rA:28O1O1NN2N1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s8;s9;s8;s1s3;s2s3;s4s10;s11s14;s12;s13s16;s6;s6;s7;s7;s9;s10;s10;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000129965 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:11,9,15,10,16,17,6,7,8,14,12,13,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.2,16.1,17.1/rA:28O1O1NN2N1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s8;s9;s8;s1s3;s2s3;s4s10;s11s14;s12;s13s16;s6;s6;s7;s7;s9;s10;s10;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18406.inp" -scrdir="/scratch/" chk=000129965-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 000129965 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000462 0.000090 0.100248 0.032496 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.898461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.9745407496 192 452 192 60 60 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 28 28 28 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 0 218.14729999999992 AuxInfo=1/0/N:11,9,15,10,16,17,6,7,8,14,12,13,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.2,16.1,17.1/rA:28O1O1NN2N1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s8;s9;s8;s1s3;s2s3;s4s10;s11s14;s12;s13s16;s6;s6;s7;s7;s9;s10;s10;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697806 0.000000 2.382729 2.380135 0.000000 5.968547 7.835488 6.500030 0.000000 6.932251 8.946446 7.616387 1.192548 0.000000 4.014132 3.345520 2.520739 5.719747 6.912092 0.000000 2.995172 2.999973 1.470022 6.489599 7.660380 1.554273 0.000000 3.873491 4.226375 3.072564 4.200698 5.392741 1.520562 2.574054 0.000000 4.548159 4.324324 3.650694 3.750756 4.884918 2.520014 3.586856 1.370291 0.000000 5.172331 5.653158 4.830421 2.454174 3.492576 3.954497 4.912355 2.558237 1.521627 0.000000 3.758611 5.471116 3.827140 3.655319 4.802670 2.570648 3.215835 1.470236 2.463603 2.969099 0.000000 1.255089 3.540234 1.422346 6.230072 7.247741 3.591424 2.561373 3.655570 4.135876 4.955673 4.020303 0.000000 3.536772 1.257627 1.416651 7.189436 8.276598 3.235426 2.561496 3.848811 4.021679 5.216965 4.902382 2.329312 0.000000 5.024960 6.616568 5.294443 1.326976 2.519120 4.393080 5.203445 2.873769 2.528524 1.536920 2.453807 5.187077 6.014061 0.000000 4.372872 6.510749 4.859548 2.405340 3.493847 3.845004 4.493934 2.480831 2.873744 2.614491 1.377004 4.767253 5.858139 1.449072 0.000000 2.490103 3.550275 2.343322 6.835419 7.760112 4.657852 3.772790 4.666356 4.760499 5.434605 5.228796 1.509311 2.334484 5.911640 5.807502 0.000000 3.548020 2.491184 2.341364 7.367575 8.342255 4.503959 3.773024 4.758070 4.705381 5.578320 5.653026 2.334047 1.509848 6.355298 6.365814 1.360905 0.000000 4.714489 2.723857 2.785960 6.228551 7.404137 1.104034 2.175212 2.170270 2.628426 4.148263 3.491023 4.032282 2.988367 4.920326 4.642895 4.811721 4.345264 0.000000 4.732836 4.187621 3.435840 6.159956 7.338594 1.108864 2.151486 2.166550 3.279278 4.615540 2.809137 4.486629 4.209840 4.862975 4.123943 5.664770 5.540154 1.780397 0.000000 2.536097 4.033600 2.070964 6.345949 7.482671 2.207561 1.104511 2.837973 4.029362 5.161526 2.936423 2.599408 3.408373 5.125563 4.173420 4.041045 4.378354 3.102375 2.520095 0.000000 3.804024 2.931227 2.103360 7.553027 8.731401 2.183759 1.105217 3.511083 4.487613 5.895077 4.193187 3.303659 2.823025 6.252624 5.519350 4.365447 4.163323 2.490968 2.447102 1.793629 0.000000 5.070298 3.744093 3.712368 4.651559 5.721754 2.728286 3.795127 2.140884 1.098121 2.230406 3.464659 4.402503 3.693050 3.523932 3.971770 4.785289 4.423258 2.371730 3.555916 4.486019 4.528967 0.000000 5.131897 5.653205 4.898612 2.768911 3.617790 4.565861 5.297115 3.274644 2.163900 1.112272 3.739056 4.828354 5.116774 2.187891 3.341307 5.015514 5.182703 4.671179 5.382257 5.583190 6.292663 2.574545 0.000000 6.261554 6.255011 5.736058 2.756117 3.599233 4.574364 5.727195 3.285025 2.163624 1.111738 3.758319 5.991178 5.995567 2.188336 3.355365 6.413881 6.419047 4.610194 5.114140 6.053472 6.634262 2.557384 1.769198 0.000000 3.717579 5.777529 3.965023 4.542186 5.628909 2.759191 3.091496 2.222520 3.442268 4.064416 1.095511 4.167841 5.204433 3.446829 2.140366 5.549563 6.040480 3.825575 2.700691 2.512416 3.938389 4.353058 4.808133 4.831744 0.000000 4.783625 7.468488 5.647541 2.639908 3.478713 4.728093 5.229614 3.483770 3.969215 3.592019 2.158035 5.406141 6.752143 2.192560 1.095473 6.503875 7.203251 5.612095 4.873192 4.714643 6.225843 5.067236 4.240043 4.255267 2.483009 0.000000 2.862196 4.593943 3.376215 7.062492 7.871012 5.635920 4.754921 5.476904 5.496524 5.936791 5.873224 2.280532 3.406181 6.299927 6.262897 1.090061 2.219588 5.844483 6.633846 4.876642 5.379474 5.591742 5.379009 6.935916 6.204423 6.856660 0.000000 4.591770 2.862402 3.373734 8.070348 8.992650 5.377870 4.755649 5.634075 5.399948 6.199904 6.619164 3.405636 2.281537 7.118415 7.276056 2.219241 1.090104 5.053816 6.418303 5.432914 5.046206 4.953797 5.689695 6.945488 7.069702 8.146253 2.746350 0.000000 C12H11N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:11,9,15,10,16,17,6,7,8,14,12,13,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.2,16.1,17.1/rA:28O1O1NN2N1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s3s6;s6;s8;s9;s8;s1s3;s2s3;s4s10;s11s14;s12;s13s16;s6;s6;s7;s7;s9;s10;s10;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8387630 0.2681078 0.2559963 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= 7750 NPrTT= 40293 LenC2= 7055 LenP2D= 23773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.65D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.096005062113 -777.090401189159 0.005603872955 -776.372463625072 0.717937564087 -774.721869778317 1.650593846755 -774.721917758979 -0.000047980662 -773.823049255732 0.898868503248 -771.774724581437 2.048324674295 -764.798189407228 6.976535174209 -776.140569275023 -11.342379867796 -776.771048686211 -0.630479411187 -777.313280125427 -0.542231439216 -777.399656358254 -0.086376232827 -777.482712024163 -0.083055665910 -777.497250175394 -0.014538151231 -777.502912799153 -0.005662623759 -777.503669906881 -0.000757107728 -777.503815313419 -0.000145406538 -777.503983496441 -0.000168183023 -777.504043085750 -0.000059589308 -777.504059411988 -0.000016326238 -777.504065013703 -0.000005601715 -777.504066641733 -0.000001628030 -777.504066967808 -0.000000326076 -777.504066999929 -0.000000032120 -777.504067004649 -0.000000004721 -777.504067004926 -0.000000000277 -777.504067004993 -0.000000000067 -777.504067005006 -0.000000000013 -777.504067005 28 7.738048974933e+02 -4.042354764924e+03 1.376071259676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 1.52D+03 2.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.02D+03 6.09D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 6.91D+00 4.28D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 4.73D-03 8.93D-03. 70 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 9.06D-07 1.11D-04. 8 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 7.76D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 7.58D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.734 -41.584 139.398 -12.074 0.313 140.706 518.903 -206.930 319.865 -57.463 39.506 345.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1851.200S Tue Jul 4 23:22:10 2017 -18.78113 -18.78056 -14.12715 -14.08419 -14.06087 -10.03512 -10.03493 -9.96360 -9.95322 -9.95266 -9.95254 -9.93074 -9.92223 -9.91853 -9.91144 -9.90913 -9.90376 -1.01497 -0.99575 -0.97818 -0.89585 -0.81066 -0.77904 -0.75171 -0.69820 -0.69100 -0.64288 -0.63141 -0.58542 -0.56835 -0.56038 -0.51246 -0.50487 -0.45560 -0.45479 -0.44619 -0.43670 -0.43355 -0.42652 -0.41151 -0.40411 -0.39154 -0.38922 -0.38636 -0.37777 -0.37717 -0.37605 -0.37450 -0.36256 -0.36235 -0.32896 -0.31513 -0.30042 -0.28708 -0.28131 -0.25318 -0.24861 -0.23309 -0.23197 -0.15953 -0.14314 -0.10635 -0.07770 -0.00971 -0.00792 0.00247 0.04659 0.07462 0.08268 0.09050 0.09555 0.10161 0.10655 0.11832 0.12453 0.13088 0.13431 0.13531 0.14304 0.14778 0.16322 0.17014 0.17892 0.18109 0.18490 0.19153 0.20198 0.20956 0.22241 0.22972 0.23833 0.24658 0.27131 0.27359 0.28339 0.28766 0.29625 0.30193 0.30616 0.31022 0.32067 0.33291 0.33833 0.33954 0.34717 0.35102 0.35900 0.36558 0.37303 0.38141 0.38743 0.39066 0.39930 0.42106 0.42754 0.42966 0.44121 0.44439 0.44931 0.45760 0.47162 0.48482 0.49131 0.50202 0.50422 0.52023 0.53617 0.54786 0.56109 0.57792 0.61381 0.62390 0.62948 0.63847 0.64555 0.64925 0.68401 0.70581 0.71572 0.72464 0.75022 0.76942 0.78612 0.78902 0.80019 0.83056 0.84174 0.86986 0.88144 0.88774 0.91692 0.92476 0.94502 0.97440 0.98272 1.01662 1.02427 1.05136 1.05660 1.09005 1.12191 1.13347 1.14145 1.19498 1.22236 1.23073 1.27771 1.31502 1.33077 1.35755 1.38505 1.45455 1.48192 1.66423 1.67413 22.26827 22.33782 22.42464 22.47649 22.50668 22.55790 22.56641 22.61524 22.65022 22.65834 22.71420 22.75061 31.29482 31.49198 31.51284 41.52121 41.52598 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 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.190174 -0.202017 -0.205429 -0.091300 -0.051667 -0.574891 -0.370979 0.503721 -0.423234 -0.516464 -0.320659 0.193156 0.180075 0.276704 -0.385549 -0.249798 -0.253115 0.254405 0.218720 0.245865 0.243655 0.232912 0.233038 0.235091 0.226537 0.243108 0.274285 0.274003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.190174 -0.202017 -0.205429 -0.091300 -0.051667 -0.101766 0.118540 0.503721 -0.190322 -0.048335 -0.094122 0.193156 0.180075 0.276704 -0.142440 0.024488 0.020888 0.00000 5.85180394e-01 3.28167259e-02 -2.84799283e-01 2.13734367e+02 -4.15835084e+01 1.39397967e+02 -1.20743377e+01 3.13317421e-01 1.40705655e+02 -10.9365 -6.0689 -0.0005 -0.0005 0.0008 5.9303 14.7479 20.2643 36.1245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6739 19.4679 35.9546 46.6316 107.3483 115.5830 156.6255 163.1181 201.3264 247.9031 273.8681 294.0203 341.0967 346.5598 374.3540 394.9168 451.2844 480.7632 548.8415 554.7765 587.4780 600.9015 620.2796 629.1298 668.0815 688.3597 700.3501 735.9005 737.6987 753.5240 791.5345 818.1375 909.0472 922.2328 932.9875 938.0039 938.3289 956.3793 957.8839 1008.9058 1030.4398 1071.1393 1108.5294 1125.1792 1167.0043 1182.9042 1187.8970 1215.5315 1246.9592 1277.1660 1283.7320 1293.7715 1328.3648 1339.5272 1349.8693 1355.1682 1375.3212 1438.8017 1461.8750 1466.9684 1471.9463 1567.3589 1579.2379 1618.8512 1659.8423 1672.1371 1993.6439 2923.5318 2949.9504 2983.9715 3013.7975 3059.4050 3080.5744 3117.5848 3132.1714 3158.5398 3203.9223 3232.6536 7.0538 8.9331 3.7967 5.3920 6.6326 6.2112 5.5974 5.7681 3.1758 4.7843 2.7441 4.2801 6.1841 2.6465 4.2261 4.4808 7.3747 3.2070 4.0456 6.7561 6.7056 6.1919 2.8980 2.2899 3.5155 6.7250 4.5496 6.7645 4.8420 1.5407 1.2011 2.0160 2.4435 2.2909 1.3910 2.1648 1.5329 2.4113 2.2006 2.1152 1.5813 2.3220 2.4170 2.4509 1.3520 2.0336 1.1108 1.3102 2.9252 1.6468 1.7287 2.0371 1.5602 2.0049 1.7621 1.7034 1.9364 2.2448 1.1051 1.1518 1.1110 7.0352 6.8971 11.2292 6.5115 10.5745 13.6622 1.0587 1.1006 1.0642 1.0601 1.0991 1.1025 1.0908 1.0858 1.0987 1.0894 1.1106 0.0007 0.0020 0.0029 0.0069 0.0450 0.0489 0.0809 0.0904 0.0758 0.1732 0.1213 0.2180 0.4239 0.1873 0.3489 0.4117 0.8849 0.4367 0.7180 1.2251 1.3636 1.3173 0.6569 0.5340 0.9245 1.8775 1.3148 2.1584 1.5525 0.5154 0.4434 0.7951 1.1897 1.1480 0.7134 1.1222 0.7952 1.2995 1.1897 1.2685 0.9892 1.5696 1.7499 1.8282 1.0849 1.6765 0.9235 1.1406 2.6798 1.5826 1.6785 2.0090 1.6221 2.1196 1.8917 1.8431 2.1580 2.7380 1.3915 1.4604 1.4182 10.1828 10.1348 17.3385 10.5698 17.4202 31.9937 5.3316 5.6430 5.5830 5.6729 6.0615 6.1645 6.2466 6.2760 6.4580 6.5890 6.8381 0.0783 0.8394 0.2905 0.5454 3.1461 11.3021 2.0492 0.5495 0.9533 0.7199 3.5462 0.9481 13.2271 3.0827 7.0653 9.9506 7.1622 10.0870 0.1813 6.2602 2.8334 0.9869 11.0048 0.9169 4.7250 22.3490 10.5363 0.7497 2.8004 41.0380 9.7106 78.7486 16.3852 6.5668 2.0089 9.3495 2.5712 6.1128 7.3294 9.0396 11.5960 6.9631 31.9640 6.5977 4.6250 11.7235 1.6900 2.5357 1.2141 16.5355 5.8389 22.0442 2.5822 25.6925 34.4987 65.8259 68.6422 0.6962 33.8394 9.0787 20.5143 111.5172 2.9593 413.5813 19.6873 13.1051 637.9766 40.5529 22.0949 23.4413 37.1371 8.2744 9.8316 10.9347 0.6175 10.6523 0.0106 0.8116 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.18 0.05 -0.20 0.28 -0.08 0.16 0.03 -0.01 -0.02 -0.10 -0.05 0.09 -0.12 -0.09 0.12 -0.03 0.04 -0.07 -0.03 0.01 -0.03 -0.03 0.05 -0.03 -0.01 0.17 0.01 -0.01 0.20 0.06 -0.06 -0.07 -0.02 -0.05 0.01 -0.12 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