Gaussian 09 GINC-KIMIK2077 CBGUSER 000205771 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.1805999999999 0 1 AuxInfo=1/0/N:14,12,17,16,11,10,4,18,6,8,9,7,5,15,13,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37NN2NCC3CC3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s7;s1s2;s9;s3s13;s15;s16;s2s17;s4;s4;s6;s6;s8;s10;s11;s1;s12;s12;s12;s14;s14;s14;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19404.inp" -scrdir="/scratch/" chk=000205771.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205771 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 14 14 15 16 16 17 17 18 6 13 26 13 18 15 36 37 5 6 19 20 8 10 21 22 8 9 12 23 11 14 11 24 25 27 28 29 15 30 31 32 16 17 33 18 34 35 1.4831 1.4083 1.0238 1.3677 1.3606 1.436 1.0146 1.0197 1.5025 1.5433 1.1083 1.1114 1.4031 1.4009 1.1165 1.1126 1.4003 1.4128 1.4957 1.0893 1.4018 1.4949 1.3965 1.0877 1.0895 1.0972 1.0985 1.1007 1.4458 1.0994 1.099 1.0978 1.395 1.4026 1.089 1.3962 1.085 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 13 13 15 15 36 5 5 5 6 6 19 4 4 8 1 1 1 4 4 21 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 7 7 7 27 27 28 1 1 2 9 9 9 30 30 31 3 3 13 15 15 17 16 16 18 2 2 17 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 26 26 18 36 37 37 6 19 20 19 20 20 8 10 10 4 21 22 21 22 22 9 12 12 7 23 23 11 14 14 11 24 24 10 25 25 27 28 29 28 29 29 2 15 15 30 31 32 31 32 32 13 16 16 17 33 33 18 34 34 17 35 35 119.211 113.1031 115.2561 118.6169 112.6165 112.2545 108.7297 111.8745 110.7246 110.7188 109.2857 109.0342 104.9586 119.9398 120.6685 119.3752 113.2344 109.1583 107.0483 109.4822 110.4999 107.2183 119.5904 119.5917 120.8178 120.893 119.3253 119.7765 119.1588 121.0074 119.8337 119.9964 120.1944 119.8092 120.9855 119.6966 119.3179 112.8243 111.5515 110.853 107.6164 106.6892 106.9995 117.5865 121.0529 121.2178 111.2586 111.3493 112.5922 107.4168 106.9523 106.9838 119.8124 122.0173 118.0549 120.0745 120.4359 119.4888 118.6415 120.4254 120.9308 123.1393 115.1468 121.7138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 13 26 26 26 6 6 26 26 18 18 13 13 36 36 37 37 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 10 10 4 4 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 14 14 7 7 7 11 11 11 5 5 24 24 1 1 2 2 3 3 13 13 15 15 33 33 16 16 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 18 18 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 21 22 4 21 22 2 15 2 15 1 15 17 35 13 16 13 16 8 10 8 10 8 10 1 21 22 1 21 22 1 21 22 7 23 7 23 11 24 11 24 5 23 5 23 11 14 11 14 27 28 29 27 28 29 10 25 10 25 30 31 32 30 31 32 9 25 9 25 3 16 3 16 17 33 17 33 18 34 18 34 2 35 2 35 70.7886 -51.4457 -167.1871 -69.5634 168.2023 52.461 31.5531 -152.7396 171.0923 -13.2004 170.6581 -5.0417 0.9849 -178.8977 -178.2582 -2.2399 58.6266 -125.355 -96.0557 82.4598 141.7745 -39.71 25.7872 -155.6973 51.1516 173.2052 -68.9235 174.1412 -63.8052 54.0661 -71.6538 50.3998 168.2711 178.3159 -2.5129 -0.2188 178.9524 -178.504 1.537 0.0197 -179.9393 0.1841 -178.9834 -179.9625 0.8699 0.0485 179.9269 -179.803 0.0754 1.4071 122.6892 -118.1791 -178.7414 -57.4593 61.6724 -0.2477 179.7814 179.8724 -0.0985 -59.3273 60.4684 -179.3772 120.5503 -119.654 0.5004 0.2144 -179.8146 -179.8264 0.1446 6.5326 -169.6421 -177.9165 5.9088 -178.7563 1.575 -2.6709 177.6604 -1.1561 179.3865 178.5158 -0.9416 2.15 -177.9749 -178.3954 1.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9820 LenP2D= 31997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00196 0.00349 0.00520 0.00780 0.00843 0.01183 0.01493 0.01500 0.01536 0.01592 0.01694 0.01808 0.01980 0.01993 0.02087 0.02091 0.02098 0.02110 0.02114 0.02131 0.02146 0.02185 0.02222 0.02443 0.03343 0.04107 0.04431 0.05414 0.05501 0.07129 0.07164 0.07182 0.07192 0.09327 0.09395 0.12576 0.12827 0.15493 0.15866 0.15948 0.15986 0.15994 0.15998 0.15999 0.16000 0.16001 0.16004 0.16018 0.16024 0.16047 0.16075 0.16184 0.21209 0.21818 0.22090 0.22444 0.23216 0.23372 0.24141 0.24670 0.24840 0.24995 0.25006 0.25120 0.25416 0.27750 0.30126 0.32092 0.32308 0.32440 0.32611 0.32814 0.32879 0.33423 0.33622 0.33771 0.33789 0.33866 0.33985 0.34151 0.34303 0.34796 0.34903 0.34994 0.35037 0.35232 0.35510 0.38811 0.39686 0.41217 0.41561 0.43311 0.43726 0.44155 0.44374 0.44860 0.44958 0.45370 0.45528 0.45920 0.46709 0.50872 0.51153 0.52035 RFO step: Lambda=-4.03174767D-09. 1 2 3 0.00282281 0.00000285 0.00000000 0.00000151 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76661 2.63196 1.92510 2.57178 2.58564 2.67186 1.92667 1.93294 2.86967 2.95300 2.09302 2.08910 2.68205 2.67709 2.08683 2.08954 2.67772 2.69973 2.87156 2.07493 2.67708 2.87059 2.66935 2.07387 2.07329 2.08552 2.09337 2.09253 2.73082 2.09302 2.09264 2.08514 2.66221 2.68464 2.07341 2.65954 2.06735 2.07053 2.15023 2.07667 2.05152 2.06680 2.05267 2.05461 2.01123 1.96692 1.92961 1.93613 1.87890 1.87572 1.87279 2.10993 2.11623 2.05607 1.96895 1.89257 1.89299 1.89701 1.91314 1.89799 2.08057 2.09660 2.10596 2.13531 2.07100 2.07668 2.06903 2.11149 2.10261 2.10412 2.08825 2.09079 2.12127 2.07582 2.08607 1.94179 1.95200 1.94630 1.88462 1.87796 1.85709 2.07265 2.07171 2.13880 1.94807 1.95115 1.93980 1.86004 1.87971 1.88112 2.07491 2.15652 2.05158 2.09088 2.08985 2.10213 2.06671 2.11054 2.10553 2.14794 2.01866 2.11653 1.51427 -0.58785 -2.64616 -1.73476 2.44631 0.38799 0.16137 -2.97305 -2.87423 0.27454 3.08218 -0.06688 -0.00634 -3.13702 -3.05122 0.06945 0.70268 -2.45984 -1.56807 1.52538 2.61154 -0.57819 0.53603 -2.65370 1.04158 3.14115 -1.06974 -3.10920 -1.00963 1.06267 -1.09681 1.00276 3.07506 3.09553 -0.06790 0.00046 3.12021 -3.09406 0.05558 0.00083 -3.13271 -0.00213 -3.12181 3.12868 0.00899 0.00246 3.13220 -3.12828 0.00146 0.00880 2.11800 -2.08799 3.13944 -1.03455 1.04265 -0.00123 3.13272 -3.13103 0.00292 -1.06100 1.02057 3.12333 2.06852 -2.13310 -0.03035 -0.00044 -3.13434 3.13309 -0.00081 0.06148 -3.06044 -3.07265 0.08862 3.12493 0.01051 -0.03733 3.13143 -0.02953 -3.14064 3.08470 -0.02642 0.05441 -3.09871 -3.11757 0.01250 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 0.00000 0.00000 -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 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00026 -0.00010 0.00005 -0.00010 0.00004 -0.00010 0.00005 0.00133 0.00137 0.00147 0.00128 0.00132 0.00142 0.00128 0.00132 0.00142 0.00018 0.00029 0.00004 0.00015 -0.00017 -0.00012 -0.00002 0.00003 -0.00002 -0.00013 -0.00009 -0.00020 -0.00002 -0.00008 0.00005 -0.00001 0.00064 0.00064 0.00064 0.00057 0.00057 0.00057 0.00004 0.00001 0.00010 0.00007 -0.00006 -0.00008 -0.00006 -0.00012 -0.00014 -0.00011 -0.00002 0.00001 -0.00007 -0.00004 -0.00013 -0.00006 -0.00004 0.00003 0.00005 0.00001 -0.00002 -0.00006 -0.00003 0.00000 0.00002 0.00004 0.00007 -0.00004 0.00004 -0.00007 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00005 -0.00003 0.00000 -0.00002 0.00004 -0.00001 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0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00004 -0.00007 -0.00002 0.00001 0.00001 0.00004 0.00007 0.00001 0.00004 -0.00001 -0.00010 0.00000 -0.00004 0.00006 0.00017 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00004 -0.00016 0.00000 -0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00005 -0.00002 0.00000 0.00002 -0.00011 -0.00003 0.00008 -0.00010 0.00008 0.00000 -0.00006 0.00000 0.00007 -0.00006 -0.00001 -0.00002 0.00014 -0.00015 -0.00011 0.00008 0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00003 -0.00122 -0.00117 -0.00124 -0.00436 -0.00431 -0.00438 -0.00194 -0.00188 0.00115 0.00121 0.00012 0.00006 -0.00002 -0.00001 -0.00027 -0.00031 -0.00005 -0.00009 -0.00030 -0.00016 -0.00029 -0.00015 -0.00027 -0.00013 0.00143 0.00152 0.00159 0.00136 0.00145 0.00151 0.00133 0.00142 0.00148 0.00017 0.00029 0.00003 0.00015 -0.00017 -0.00012 -0.00002 0.00002 -0.00001 -0.00013 -0.00010 -0.00022 -0.00002 -0.00006 0.00008 0.00004 0.00114 0.00115 0.00116 0.00104 0.00105 0.00106 0.00002 0.00001 0.00006 0.00004 0.00026 0.00025 0.00026 0.00023 0.00022 0.00023 0.00000 0.00002 -0.00005 -0.00003 -0.00014 -0.00010 -0.00008 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00006 0.00003 -0.00003 -0.00004 0.00000 -0.00001 2.76678 2.63200 1.92510 2.57177 2.58564 2.67183 1.92667 1.93293 2.86971 2.95283 2.09302 2.08909 2.68202 2.67710 2.08687 2.08952 2.67771 2.69973 2.87158 2.07493 2.67708 2.87062 2.66933 2.07388 2.07329 2.08551 2.09335 2.09254 2.73079 2.09302 2.09264 2.08514 2.66222 2.68464 2.07340 2.65953 2.06735 2.07053 2.14991 2.07672 2.05150 2.06680 2.05269 2.05450 2.01120 1.96700 1.92951 1.93620 1.87890 1.87566 1.87279 2.11000 2.11617 2.05606 1.96893 1.89270 1.89284 1.89690 1.91322 1.89805 2.08057 2.09660 2.10596 2.13532 2.07100 2.07667 2.06903 2.11150 2.10259 2.10413 2.08825 2.09078 2.12127 2.07581 2.08608 1.94175 1.95199 1.94627 1.88466 1.87799 1.85712 2.07264 2.07171 2.13881 1.94805 1.95116 1.93977 1.86004 1.87974 1.88114 2.07485 2.15656 2.05160 2.09086 2.08984 2.10216 2.06672 2.11055 2.10550 2.14794 2.01870 2.11650 1.51305 -0.58902 -2.64740 -1.73912 2.44200 0.38362 0.15943 -2.97493 -2.87308 0.27575 3.08230 -0.06682 -0.00637 -3.13703 -3.05148 0.06914 0.70264 -2.45993 -1.56838 1.52522 2.61126 -0.57833 0.53576 -2.65383 1.04301 -3.14051 -1.06815 -3.10784 -1.00818 1.06418 -1.09548 1.00418 3.07654 3.09569 -0.06762 0.00049 3.12036 -3.09422 0.05546 0.00081 -3.13269 -0.00213 -3.12194 3.12857 0.00876 0.00244 3.13214 -3.12821 0.00150 0.00994 2.11915 -2.08684 3.14048 -1.03349 1.04370 -0.00120 3.13273 -3.13097 0.00296 -1.06073 1.02083 3.12359 2.06875 -2.13288 -0.03012 -0.00044 -3.13433 3.13304 -0.00084 0.06134 -3.06054 -3.07273 0.08857 3.12496 0.01053 -0.03734 3.13141 -0.02948 -3.14063 3.08476 -0.02639 0.05438 -3.09875 -3.11757 0.01249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.012598 0.002824 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.565503e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 14 14 14 15 16 16 17 17 18 6 13 26 13 18 15 36 37 5 6 19 20 8 10 21 22 8 9 12 23 11 14 11 24 25 27 28 29 15 30 31 32 16 17 33 18 34 35 1.464 1.3928 1.0187 1.3609 1.3683 1.4139 1.0195 1.0229 1.5186 1.5627 1.1076 1.1055 1.4193 1.4167 1.1043 1.1057 1.417 1.4286 1.5196 1.098 1.4167 1.5191 1.4126 1.0974 1.0971 1.1036 1.1078 1.1073 1.4451 1.1076 1.1074 1.1034 1.4088 1.4206 1.0972 1.4074 1.094 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 13 13 15 15 36 5 5 5 6 6 19 4 4 8 1 1 1 4 4 21 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 7 7 7 27 27 28 1 1 2 9 9 9 30 30 31 3 3 13 15 15 17 16 16 18 2 2 17 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 26 26 18 36 37 37 6 19 20 19 20 20 8 10 10 4 21 22 21 22 22 9 12 12 7 23 23 11 14 14 11 24 24 10 25 25 27 28 29 28 29 29 2 15 15 30 31 32 31 32 32 13 16 16 17 33 33 18 34 34 17 35 35 123.1991 118.9846 117.5432 118.419 117.6096 117.7206 115.2352 112.6963 110.5587 110.9319 107.6529 107.4708 107.3031 120.89 121.2509 117.804 112.8123 108.4361 108.4605 108.6907 109.615 108.7466 119.208 120.1266 120.6625 122.3441 118.6593 118.985 118.5465 120.9793 120.4707 120.5572 119.6479 119.7933 121.5401 118.9356 119.5229 111.2561 111.8416 111.5148 107.9807 107.5993 106.4035 118.7541 118.7002 122.5444 111.6164 111.7928 111.1423 106.5723 107.6995 107.7801 118.8834 123.5593 117.547 119.7988 119.7395 120.4432 118.4137 120.9251 120.6379 123.0679 115.6609 121.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 13 26 26 26 6 6 26 26 18 18 13 13 36 36 37 37 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 10 10 4 4 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 14 14 7 7 7 11 11 11 5 5 24 24 1 1 2 2 3 3 13 13 15 15 33 33 16 16 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 18 18 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 21 22 4 21 22 2 15 2 15 1 15 17 35 13 16 13 16 8 10 8 10 8 10 1 21 22 1 21 22 1 21 22 7 23 7 23 11 24 11 24 5 23 5 23 11 14 11 14 27 28 29 27 28 29 10 25 10 25 30 31 32 30 31 32 9 25 9 25 3 16 3 16 17 33 17 33 18 34 18 34 2 35 2 86.7615 -33.6811 -151.6137 -99.3945 140.163 22.2304 9.2456 -170.343 -164.6814 15.7299 176.5961 -3.8319 -0.3635 -179.7377 -174.8219 3.979 40.2609 -140.9382 -89.844 87.3978 149.6305 -33.1277 30.7124 -152.0458 59.6781 -180.0253 -61.2915 -178.1441 -57.8475 60.8863 -62.8427 57.4539 176.1877 177.3606 -3.8906 0.0262 178.775 -177.2764 3.1847 0.0478 -179.4911 -0.1218 -178.8667 179.2599 0.515 0.1407 179.4617 -179.2375 0.0834 0.5041 121.3523 -119.6332 179.8767 -59.2752 59.7393 -0.0704 179.4915 -179.3949 0.167 -60.7906 58.4744 178.9534 118.5173 -122.2177 -1.7387 -0.0253 -179.5847 179.5129 -0.0465 3.5226 -175.3504 -176.0496 5.0773 179.0452 0.602 -2.1389 179.4178 -1.6918 -179.9457 176.7403 -1.5135 3.1172 -177.5428 -178.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:14,12,17,16,11,10,4,18,6,8,9,7,5,15,13,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37NN2NCC3CC3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s7;s1s2;s9;s3s13;s15;s16;s2s17;s4;s4;s6;s6;s8;s10;s11;s1;s12;s12;s12;s14;s14;s14;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374417 0.000000 2.889872 3.749957 0.000000 2.527237 3.462173 4.686322 0.000000 2.939957 4.360151 4.310543 1.502456 0.000000 1.483061 2.849295 4.269258 1.543264 2.523253 0.000000 4.325992 5.625532 3.956560 3.809864 2.438732 4.616636 0.000000 3.276866 4.389365 3.617104 2.516046 1.403138 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0.31186 0.13431 1.15929 0.83102 0.83364 0.81541 0.95348 0.97427 1.16224 0.19288 0.20976 0.52134 1.17423 0.81413 0.72146 0.68952 0.88312 0.90842 0.89851 0.13591 0.17989 0.16448 1.17437 0.81394 0.75622 0.37151 0.88254 0.90723 0.81062 -0.10998 -0.18390 0.05495 1.17434 0.81424 0.73278 0.63481 0.91552 0.80554 0.89982 0.16788 0.12966 0.16248 1.17435 0.81387 0.75437 0.38163 0.88792 0.89914 0.81466 -0.09190 -0.04065 0.07741 1.17434 0.81387 0.74967 0.55018 0.89645 0.91364 0.82871 0.27295 0.18892 0.27282 1.17435 0.81391 0.75446 0.39122 0.87425 0.90849 0.82000 -0.07701 -0.07136 0.07834 1.17434 0.81400 0.74994 0.54643 0.88655 0.92837 0.82090 0.09674 0.21909 0.20342 1.17437 0.81398 0.75303 0.53297 0.89772 0.91233 0.81764 0.21918 0.07659 0.23331 1.17416 0.81427 0.72331 0.72525 0.93495 0.89544 0.92041 0.26431 0.16681 0.21858 1.17436 0.81410 0.76747 0.31571 0.84194 0.89552 0.82159 0.07916 0.11676 0.09534 1.17416 0.81427 0.72367 0.72520 0.90495 0.91928 0.92589 0.19442 0.21091 0.22963 1.17434 0.81407 0.75919 0.33663 0.86654 0.88999 0.82712 0.08011 -0.02970 0.07356 1.17434 0.81412 0.75187 0.50006 0.87746 0.93363 0.82727 0.10036 0.15727 0.17197 1.17433 0.81417 0.75176 0.49055 0.88419 0.91656 0.84048 0.16141 -0.03936 0.19695 1.17439 0.81422 0.76356 0.48737 0.84232 0.92770 0.82772 0.16966 0.16604 0.20028 0.51129 0.27843 0.51005 0.25291 0.50466 0.23558 0.51375 0.26721 0.52012 0.19946 0.52035 0.23516 0.52053 0.24348 0.49824 0.20042 0.51437 0.24693 0.51216 0.26817 0.50996 0.25460 0.51113 0.26208 0.51161 0.26451 0.51398 0.25182 0.51874 0.25596 0.51847 0.25545 0.51766 0.25030 0.50621 0.21558 0.50210 0.18800 -3.1517 2.8558 0.4201 4.2738 -107.3052 -95.4260 -111.5866 4.3362 7.8713 2.3615 -2.5326 9.3466 -6.8140 4.3362 7.8713 2.3615 -0.2647 7.4390 -5.4041 5.3579 27.4125 4.9979 3.6394 -6.1653 -10.3769 -5.2322 -4653.5101 -1500.5266 -571.7355 102.5234 -60.0446 148.6280 -59.6649 -228.1291 -47.0555 -1033.8800 -874.3458 -361.4965 14.9045 -69.2009 17.8804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:14,12,17,16,11,10,4,18,6,8,9,7,5,15,13,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37NN2NCC3CC3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s7;s1s2;s9;s3s13;s15;s16;s2s17;s4;s4;s6;s6;s8;s10;s11;s1;s12;s12;s12;s14;s14;s14;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369718 0.000000 2.797947 3.723307 0.000000 2.521763 3.564288 4.918559 0.000000 3.041830 4.614915 4.838446 1.518565 0.000000 1.464029 2.855912 4.244548 1.562658 2.564988 0.000000 4.425453 6.044651 4.777911 3.871952 2.484773 4.656380 0.000000 3.302962 4.750735 4.227557 2.556049 1.419279 3.416960 1.416988 0.000000 5.173675 7.048212 5.795253 4.391573 2.873855 5.166049 1.428637 2.454498 0.000000 4.043480 5.859183 5.829777 2.558332 1.416655 3.397927 2.838720 2.428369 2.468960 0.000000 4.991359 6.943972 6.238188 3.855043 2.457022 4.625982 2.445857 2.797091 1.416651 1.412560 0.000000 5.275447 6.639487 4.838482 5.097937 3.867104 5.796994 1.519565 2.545265 2.562093 4.358048 3.848077 0.000000 1.392773 1.360926 2.461945 3.356559 4.027290 2.513199 5.139092 3.987653 6.129436 5.220999 6.139504 5.692339 0.000000 6.542745 8.455885 6.772998 5.910538 4.392767 6.635423 2.565662 3.856027 1.519053 3.856992 2.548909 2.985488 7.462705 0.000000 2.441550 2.460960 1.413885 4.538149 4.870416 3.809431 5.327748 4.442194 6.435019 6.047885 6.722889 5.519766 1.445085 7.593559 0.000000 3.707054 2.832547 2.487153 5.624665 6.086189 4.952086 6.475213 5.589664 7.678970 7.340227 8.035341 6.475471 2.440485 8.804133 1.408782 0.000000 4.175299 2.440125 3.768501 5.761152 6.517484 5.130061 7.265376 6.198301 8.478376 7.835093 8.703594 7.382056 2.783918 9.714446 2.447879 1.420650 0.000000 3.614723 1.368262 4.201884 4.830200 5.833536 4.224045 7.020110 5.782783 8.143850 7.136582 8.168712 7.395789 2.344497 9.500969 2.790705 2.429335 1.407366 0.000000 3.444439 4.281937 5.988811 1.107580 2.171186 2.172176 4.622848 3.418731 4.908775 2.724178 4.114516 5.941346 4.287959 6.400134 5.559453 6.598549 6.598754 5.528718 0.000000 2.774240 3.094339 4.875507 1.105505 2.174326 2.168252 4.115581 2.714438 4.904155 3.428773 4.605823 5.111221 3.142430 6.400279 4.279978 5.166671 5.147493 4.194665 1.782480 0.000000 2.094145 2.481726 4.806784 2.183436 3.500054 1.104305 5.664349 4.353342 6.221208 4.341193 5.640735 6.753693 2.656860 7.706925 4.083845 5.004179 4.891295 3.784442 2.471128 2.464719 0.000000 2.095531 3.828791 4.721410 2.196511 2.827549 1.105739 4.895078 3.853479 5.118541 3.197569 4.376453 6.154068 3.353929 6.519748 4.523688 5.751797 6.037315 5.186797 2.506141 3.085824 1.796390 0.000000 3.128581 4.105705 3.745771 2.747641 2.171352 3.493437 2.172868 1.098006 3.445993 3.421620 3.894963 2.734753 3.424043 4.735471 3.760048 4.750693 5.305568 4.973298 3.727698 2.489736 4.271732 4.186382 0.000000 4.421158 6.162547 6.539681 2.769538 2.179316 3.472212 3.936077 3.428255 3.456663 1.097444 2.177204 5.455416 5.662802 4.725598 6.650994 7.938911 8.322506 7.490165 2.531383 3.762664 4.264100 3.054628 4.334323 0.000000 5.890189 7.908850 7.175896 4.730567 3.446155 5.429674 3.438685 3.894203 2.171311 2.174028 1.097136 4.729653 7.108412 2.740112 7.713168 9.052389 9.730719 9.168216 4.818777 5.557727 6.412723 5.011473 4.992033 2.498488 0.000000 1.018718 3.265142 2.424832 3.140017 3.231757 2.150951 4.205700 3.351381 4.841759 4.013561 4.738582 5.011125 2.071183 6.091686 2.600168 3.982693 4.726044 4.399190 4.060091 3.560746 2.940605 2.343031 3.350566 4.465022 5.581994 0.000000 5.015191 6.042584 4.336363 5.033739 4.056910 5.677781 2.177840 2.638256 3.479819 4.856642 4.623605 1.103610 5.167846 4.078038 4.873739 5.669693 6.538137 6.645081 5.962802 4.833485 6.532485 6.208839 2.360471 5.934598 5.596953 4.872812 0.000000 5.594728 7.126310 4.755828 5.791354 4.537255 6.270802 2.188321 3.294787 2.890215 4.891156 4.224657 1.107763 6.037713 2.949502 5.682497 6.656032 7.718722 7.867174 6.673135 5.905887 7.270538 6.516947 3.523477 5.969994 4.990359 5.142095 1.788821 0.000000 6.269950 7.531764 5.912643 5.788931 4.518967 6.667815 2.183900 3.280987 2.887990 4.874203 4.214070 1.107318 6.674833 2.952752 6.537675 7.423091 8.264937 8.255391 6.525034 5.755063 7.604204 7.027083 3.500289 5.948811 4.978816 6.062226 1.784124 1.773726 0.000000 7.212241 8.940744 7.350909 6.408919 4.909390 7.300016 2.901397 4.228860 2.184917 4.503869 3.278717 2.968559 8.018043 1.107579 8.111798 9.233492 10.103319 9.912479 6.880768 6.757347 8.335871 7.302026 4.991476 5.394654 3.498456 6.852035 4.032965 3.087667 2.525266 0.000000 6.622740 8.587291 6.436318 6.405941 4.921755 6.933770 2.888858 4.226553 2.186967 4.526954 3.301757 2.940749 7.480547 1.107380 7.419961 8.606781 9.640743 9.574003 7.020294 6.876981 8.026908 6.811448 4.989968 5.426827 3.533316 6.042624 4.006584 2.494435 3.059939 1.775579 0.000000 7.135093 9.153868 7.581265 6.383722 4.891533 7.081311 3.480692 4.630248 2.175810 4.053817 2.642610 4.077154 8.175160 1.103409 8.403319 9.669672 10.561314 10.272604 6.730946 6.998890 8.147633 6.813822 5.602149 4.725313 2.367927 6.658136 5.161357 4.010730 4.021519 1.785314 1.786071 0.000000 4.605997 3.929457 2.743957 6.572523 6.879914 5.931146 6.938312 6.225624 8.166871 8.102642 8.664358 6.721603 3.444123 9.161988 2.173025 1.097199 2.191270 3.430405 7.584875 6.125255 6.057460 6.676263 5.378416 8.772703 9.676652 4.713862 5.876489 6.775176 7.648027 9.557933 8.850607 10.068654 0.000000 5.268173 3.422093 4.673126 6.780453 7.554938 6.190059 8.224873 7.187384 9.479606 8.892739 9.751661 8.233446 3.877279 10.685450 3.445025 2.193746 1.093997 2.178705 7.584306 6.099377 5.882973 7.104860 6.244686 9.384969 10.789970 5.806744 7.324603 8.564020 9.072054 11.026330 10.590142 11.562934 2.538939 0.000000 4.458838 2.090708 5.295065 5.307968 6.464669 4.800632 7.824405 6.527017 8.928808 7.756730 8.873321 8.247310 3.312759 10.326564 3.885379 3.436576 2.186764 1.095676 5.840481 4.596093 4.162618 5.769336 5.723642 8.019270 9.857283 5.323115 7.487400 8.796261 9.047304 10.701515 10.473424 11.077603 4.357921 2.533615 0.000000 3.812952 4.541815 1.019549 5.909658 5.745607 5.262999 5.364691 4.999264 6.394319 6.701184 6.978154 5.168965 3.372447 7.211707 2.091575 2.679810 4.087408 4.798569 6.989549 5.824856 5.804099 5.712523 4.486291 7.457735 7.894960 3.389056 4.620382 4.930097 6.207983 7.747460 6.743633 8.055718 2.508655 4.828077 5.887936 0.000000 2.625234 4.030641 1.022868 4.406465 4.065571 3.944755 3.795785 3.364273 4.782053 4.981522 5.278840 3.927151 2.714498 5.752489 2.095418 3.312017 4.492175 4.725493 5.487139 4.469616 4.700981 4.352565 3.036117 5.768341 6.219021 2.114163 3.560286 3.850623 5.022307 6.343476 5.442456 6.563805 3.634631 5.447208 5.788324 1.724806 0.000000 0.7957106 0.2218073 0.1897027 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= 215 215 216 216 216 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9636 LenP2D= 31054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -745.914973081201 -746.025052361757 -0.110079280556 -746.219125143472 -0.194072781714 -746.222152936387 -0.003027792916 -746.243371991509 -0.021219055122 -746.245024624751 -0.001652633242 -746.245081366780 -0.000056742029 -746.245094663617 -0.000013296837 -746.245225143471 -0.000130479854 -746.245225172516 -0.000000029044 -746.245225571627 -0.000000399111 -746.245225745614 -0.000000173987 -746.245225776805 -0.000000031191 -746.245225777634 -0.000000000829 -746.245225777723 -0.000000000089 -746.245225777756 -0.000000000034 -746.245225778 16 7.429289812728e+02 -4.300908834235e+03 1.528424635551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23997672e+00 1.12357746e+00 1.65274140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004525500 0.000780924 0.014062564 -0.005072061 -0.001345246 -0.005334355 0.002761516 -0.007000308 0.010535447 0.002598804 -0.006392884 0.012607174 0.005997865 -0.009298500 0.006584218 0.013179073 -0.009859723 -0.011123647 0.002824879 0.003498102 0.001770309 0.000569365 -0.000732848 -0.000994413 -0.004387151 -0.000596636 -0.002898277 -0.001021357 -0.004171424 -0.002633544 -0.004082778 -0.002819641 -0.003957954 -0.001331584 0.008409681 0.004557952 0.004158129 -0.001538180 -0.003420866 -0.007000213 0.006117034 -0.001483182 -0.009018098 -0.004009471 -0.013193535 0.001275550 0.004294603 0.000477450 0.008377177 0.001147119 0.004123285 -0.000000704 -0.009148200 0.004130414 0.000484858 -0.000653092 -0.003100214 0.000170191 0.001439271 -0.004179493 -0.005186693 0.007584998 -0.002444646 0.000509016 0.002104769 0.003301511 0.003964811 0.001004746 0.003626656 0.000145771 -0.006088901 -0.001310472 -0.004288320 -0.000121157 -0.002431361 0.003587586 0.001953966 -0.002905751 0.004214110 -0.001394993 0.001593436 -0.001247175 0.005231638 -0.003376830 -0.003613901 0.002889180 0.001808574 -0.002025975 0.003885056 0.003714356 0.001051572 0.005666819 -0.001590263 -0.001590732 -0.003192667 -0.002029230 -0.001190038 0.005788895 -0.000793782 0.004990565 0.001738575 0.003595038 0.000585247 0.000756542 0.000583303 0.005237734 0.010125085 -0.004108862 -0.011101541 -0.006053136 -0.003761011 0.014062564 0.005065279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.255292497755 -746.255303261954 -0.000010764199 -746.255303226752 0.000000035202 -746.255303304628 -0.000000077876 -746.255303314101 -0.000000009472 -746.255303315008 -0.000000000907 -746.255303315086 -0.000000000078 -746.255303315073 0.000000000013 -746.255303315 8 7.423743692994e+02 -4.224884380625e+03 1.490936102729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008248 -14.004021 -13.974220 -9.958961 -9.942536 -9.921762 -9.911335 -9.909594 -9.908001 -9.904322 -9.902793 -9.897366 -9.895628 -9.894024 -9.893443 -9.891739 -9.890904 -9.890049 -0.878512 -0.828034 -0.813959 -0.776602 -0.717138 -0.702726 -0.688250 -0.675870 -0.648956 -0.624586 -0.605620 -0.571974 -0.559849 -0.535586 -0.532770 -0.497478 -0.495082 -0.463193 -0.449522 -0.436903 -0.429851 -0.417837 -0.403123 -0.396284 -0.389885 -0.384859 -0.373843 -0.360773 -0.358263 -0.353705 -0.350644 -0.342868 -0.340748 -0.338598 -0.327702 -0.324521 -0.305120 -0.295933 -0.286066 -0.283216 -0.276279 -0.255721 -0.214686 -0.206413 -0.201095 -0.189733 -0.154665 -0.032881 -0.029646 -0.027492 -0.010847 0.039022 0.079872 0.088191 0.093256 0.096846 0.105275 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2.797883 2.719345 2.797794 2.674690 2.611247 2.715853 3.075612 2.801692 2.696201 2.971091 3.501604 3.430597 3.188778 4.022623 57.411106 57.410259 57.406490 57.415602 57.405553 57.404951 57.405247 57.392944 57.401047 57.392033 57.390014 57.386633 57.396000 57.384959 57.385218 80.071000 80.069827 80.070900 7.423743692994D+02 PT5527.600S 2017-11-15T16:33:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.336939 -0.047895 -0.653315 -0.569668 0.522505 -0.437070 0.329211 -0.661540 0.333349 -0.439811 -0.431125 -0.837493 0.078053 -0.822371 0.208153 -0.308340 -0.191045 -0.373259 0.210281 0.237044 0.259756 0.219044 0.280415 0.244493 0.235997 0.301343 0.238695 0.219671 0.235438 0.226785 0.223882 0.234208 0.225307 0.226075 0.232041 0.278218 0.309907 0.00000 -9.92176 -9.91133 -9.90959 -9.90800 -9.90432 -9.90279 -9.89737 -9.89563 -9.89402 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15907 0.83124 0.81285 0.72589 1.06160 0.99777 1.06797 0.28318 0.17440 0.28562 1.15966 0.83043 0.87850 0.73305 0.92386 1.12545 0.90125 0.06365 0.30242 0.14590 1.15912 0.83129 0.81635 0.78089 0.96513 0.99365 1.17042 0.20885 0.25615 0.51113 1.17427 0.81414 0.72268 0.69044 0.87254 0.90692 0.89587 0.12276 0.19221 0.17413 1.17441 0.81398 0.75663 0.38963 0.88036 0.89781 0.79858 -0.12171 -0.18293 0.07017 1.17433 0.81426 0.73363 0.62599 0.91570 0.80054 0.91115 0.14001 0.11714 0.16548 1.17441 0.81392 0.75354 0.41144 0.88629 0.88531 0.80358 -0.09578 -0.04881 0.09365 1.17439 0.81390 0.75005 0.56484 0.89275 0.90385 0.81796 0.23711 0.18101 0.27629 1.17440 0.81396 0.75331 0.41901 0.87002 0.89837 0.80893 -0.08068 -0.07204 0.09713 1.17438 0.81404 0.74956 0.55698 0.88618 0.91928 0.80926 0.09226 0.21586 0.21714 1.17440 0.81403 0.75241 0.53681 0.89751 0.90297 0.80962 0.21038 0.07497 0.24197 1.17420 0.81430 0.72252 0.73399 0.93096 0.88354 0.91448 0.25534 0.17040 0.22304 1.17433 0.81415 0.76862 0.27341 0.83668 0.89596 0.83786 0.04681 0.13078 0.11467 1.17420 0.81430 0.72274 0.73171 0.89328 0.91543 0.92003 0.18859 0.21605 0.23281 1.17434 0.81412 0.75996 0.32273 0.88129 0.87413 0.82651 0.03621 -0.02703 0.09732 1.17436 0.81419 0.75025 0.50681 0.87737 0.92198 0.82318 0.09149 0.14816 0.18510 1.17437 0.81421 0.75116 0.50167 0.88942 0.90023 0.83284 0.17276 -0.03528 0.19155 1.17440 0.81425 0.76275 0.48852 0.83632 0.92400 0.82999 0.16339 0.16628 0.20109 0.51229 0.28124 0.51140 0.25070 0.50877 0.23353 0.51608 0.27006 0.51651 0.23536 0.51648 0.25196 0.51731 0.25592 0.49603 0.19825 0.51194 0.25703 0.50862 0.27278 0.50787 0.26241 0.50799 0.26608 0.50859 0.27083 0.51182 0.25995 0.51497 0.26610 0.51446 0.26547 0.51747 0.25306 0.49689 0.20764 0.49422 0.20031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.399606 -0.064198 -0.692980 -0.565966 0.523070 -0.398225 0.322459 -0.612147 0.317591 -0.434950 -0.415080 -0.822777 0.106733 -0.809138 0.240430 -0.292886 -0.192938 -0.360985 0.206475 0.237898 0.257694 0.213862 0.248126 0.231564 0.226769 0.305721 0.231033 0.218593 0.229714 0.225926 0.220581 0.228226 0.218922 0.220077 0.229473 0.295475 0.305462 0.00000 -8.08492802e-01 1.20002399e+00 -4.83020260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0550 3.0502 -1.2277 3.8773 -107.6888 -95.7800 -109.2198 4.8057 4.6663 1.1260 -3.4593 8.4496 -4.9903 4.8057 4.6663 1.1260 -3.1900 10.6397 -20.8949 9.7835 32.9547 0.7929 7.4643 -4.9488 -19.1019 -9.1417 -5714.8306 -1419.1481 -538.6004 100.2690 -53.1043 144.2933 -48.6530 -250.0523 -25.7063 -1176.1826 -1064.1157 -337.7276 18.0118 -85.7989 4.5217 0 -746.2553033 8.226E-9 4.398E-6 -2.5719114,6.2820466,-3.7101351,3.5729283,3.4692678,0.8371782 C01 [X(C15H19N3)] -0.8084928 1.200024 -0.4830203 @ -0.000003350 0.000012018 -0.000001761 0.000003680 0.000000535 0.000001562 0.000000743 -0.000002949 -0.000015736 0.000006141 -0.000004170 0.000005105 -0.000006399 -0.000000973 -0.000003819 -0.000000488 -0.000009988 -0.000000360 0.000001376 -0.000005190 -0.000000712 -0.000006326 0.000000371 0.000001188 0.000005225 -0.000003169 -0.000002922 0.000002754 0.000005960 -0.000000222 0.000003454 0.000002863 0.000000257 0.000003760 0.000010390 -0.000000240 -0.000014733 -0.000013466 -0.000001937 -0.000007861 0.000003726 -0.000001736 0.000012340 0.000007530 0.000013078 -0.000002161 -0.000000896 -0.000002032 -0.000000268 -0.000003326 0.000000005 -0.000004210 0.000003502 0.000001590 -0.000002457 0.000002885 0.000002525 0.000001076 0.000003017 -0.000001026 -0.000000198 -0.000001776 0.000001392 0.000000346 0.000005070 0.000002196 -0.000000716 0.000001334 -0.000000237 -0.000001303 0.000000769 0.000000988 0.000000802 0.000000241 0.000000921 0.000004893 -0.000000731 -0.000000347 -0.000000925 -0.000001185 -0.000004495 -0.000003618 -0.000003682 0.000001032 0.000001575 -0.000002326 0.000000857 0.000004533 0.000001225 -0.000002364 0.000001369 -0.000002258 -0.000002239 0.000002296 -0.000000178 0.000001695 -0.000000801 -0.000001840 0.000000193 -0.000000838 -0.000002782 -0.000000324 0.000002039 0.000001204 0.000001126 -0.000000983 -0.000000683 0.000001300 -0.000000768 -0.000001070 0.000005499 222.1805999999999 AuxInfo=1/0/N:14,12,17,16,11,10,4,18,6,8,9,7,5,15,13,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37NN2NCC3CC3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s7;s1s2;s9;s3s13;s15;s16;s2s17;s4;s4;s6;s6;s8;s10;s11;s1;s12;s12;s12;s14;s14;s14;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000205771 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:14,12,17,16,11,10,4,18,6,8,9,7,5,15,13,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37NN2NCC3CC3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s7;s1s2;s9;s3s13;s15;s16;s2s17;s4;s4;s6;s6;s8;s10;s11;s1;s12;s12;s12;s14;s14;s14;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18306.inp" -scrdir="/scratch/" chk=000205771-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205771 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000041 0.096821 0.028420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.3186047073 218 508 218 65 65 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:14,12,17,16,11,10,4,18,6,8,9,7,5,15,13,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37NN2NCC3CC3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s7;s1s2;s9;s3s13;s15;s16;s2s17;s4;s4;s6;s6;s8;s10;s11;s1;s12;s12;s12;s14;s14;s14;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369718 0.000000 2.797947 3.723307 0.000000 2.521762 3.564287 4.918559 0.000000 3.041829 4.614914 4.838446 1.518565 0.000000 1.464028 2.855912 4.244547 1.562658 2.564987 0.000000 4.425453 6.044651 4.777911 3.871952 2.484774 4.656380 0.000000 3.302961 4.750735 4.227557 2.556049 1.419279 3.416960 1.416989 0.000000 5.173675 7.048212 5.795253 4.391573 2.873855 5.166048 1.428637 2.454498 0.000000 4.043479 5.859182 5.829777 2.558333 1.416655 3.397927 2.838720 2.428369 2.468960 0.000000 4.991359 6.943971 6.238188 3.855043 2.457022 4.625982 2.445857 2.797091 1.416651 1.412560 0.000000 5.275447 6.639487 4.838482 5.097937 3.867105 5.796994 1.519565 2.545265 2.562093 4.358048 3.848077 0.000000 1.392773 1.360927 2.461945 3.356559 4.027290 2.513199 5.139092 3.987653 6.129436 5.220998 6.139503 5.692339 0.000000 6.542745 8.455885 6.772999 5.910538 4.392768 6.635423 2.565663 3.856027 1.519054 3.856992 2.548910 2.985488 7.462705 0.000000 2.441550 2.460960 1.413886 4.538149 4.870416 3.809431 5.327749 4.442194 6.435019 6.047885 6.722889 5.519767 1.445084 7.593559 0.000000 3.707055 2.832547 2.487153 5.624665 6.086189 4.952086 6.475214 5.589664 7.678970 7.340227 8.035341 6.475472 2.440485 8.804133 1.408782 0.000000 4.175299 2.440126 3.768501 5.761152 6.517485 5.130061 7.265377 6.198302 8.478377 7.835094 8.703594 7.382056 2.783918 9.714447 2.447879 1.420649 0.000000 3.614723 1.368263 4.201884 4.830200 5.833536 4.224045 7.020110 5.782783 8.143850 7.136582 8.168712 7.395789 2.344498 9.500969 2.790704 2.429335 1.407366 0.000000 3.444439 4.281937 5.988812 1.107581 2.171186 2.172176 4.622848 3.418731 4.908776 2.724179 4.114517 5.941347 4.287959 6.400135 5.559453 6.598549 6.598754 5.528718 0.000000 2.774240 3.094339 4.875507 1.105505 2.174326 2.168252 4.115581 2.714438 4.904155 3.428773 4.605823 5.111221 3.142431 6.400279 4.279978 5.166671 5.147494 4.194665 1.782480 0.000000 2.094144 2.481725 4.806783 2.183436 3.500054 1.104305 5.664349 4.353341 6.221207 4.341193 5.640735 6.753692 2.656860 7.706926 4.083845 5.004178 4.891295 3.784442 2.471128 2.464719 0.000000 2.095531 3.828791 4.721410 2.196512 2.827549 1.105739 4.895078 3.853479 5.118541 3.197569 4.376452 6.154068 3.353929 6.519748 4.523687 5.751797 6.037315 5.186797 2.506141 3.085824 1.796390 0.000000 3.128581 4.105705 3.745771 2.747641 2.171352 3.493436 2.172868 1.098005 3.445993 3.421620 3.894963 2.734753 3.424043 4.735471 3.760048 4.750693 5.305569 4.973298 3.727698 2.489736 4.271731 4.186382 0.000000 4.421158 6.162547 6.539681 2.769538 2.179316 3.472212 3.936077 3.428255 3.456662 1.097444 2.177204 5.455416 5.662802 4.725599 6.650994 7.938912 8.322506 7.490165 2.531384 3.762664 4.264101 3.054628 4.334323 0.000000 5.890189 7.908849 7.175896 4.730567 3.446155 5.429673 3.438685 3.894203 2.171311 2.174027 1.097136 4.729653 7.108411 2.740113 7.713168 9.052389 9.730719 9.168216 4.818777 5.557727 6.412723 5.011473 4.992032 2.498487 0.000000 1.018718 3.265141 2.424832 3.140017 3.231756 2.150950 4.205700 3.351380 4.841758 4.013561 4.738582 5.011125 2.071183 6.091686 2.600168 3.982694 4.726044 4.399190 4.060091 3.560746 2.940605 2.343031 3.350565 4.465021 5.581994 0.000000 5.015192 6.042585 4.336363 5.033740 4.056911 5.677781 2.177841 2.638257 3.479819 4.856642 4.623605 1.103610 5.167846 4.078038 4.873740 5.669694 6.538138 6.645082 5.962802 4.833485 6.532485 6.208839 2.360471 5.934599 5.596953 4.872812 0.000000 5.594727 7.126309 4.755828 5.791354 4.537255 6.270802 2.188321 3.294787 2.890215 4.891156 4.224657 1.107763 6.037713 2.949502 5.682497 6.656032 7.718722 7.867174 6.673135 5.905887 7.270538 6.516947 3.523476 5.969994 4.990359 5.142094 1.788821 0.000000 6.269950 7.531763 5.912643 5.788931 4.518968 6.667815 2.183900 3.280988 2.887990 4.874203 4.214070 1.107318 6.674832 2.952752 6.537675 7.423092 8.264938 8.255391 6.525034 5.755063 7.604204 7.027083 3.500289 5.948811 4.978817 6.062225 1.784124 1.773725 0.000000 7.212241 8.940743 7.350909 6.408919 4.909390 7.300015 2.901396 4.228860 2.184917 4.503869 3.278716 2.968558 8.018042 1.107578 8.111798 9.233492 10.103319 9.912478 6.880768 6.757347 8.335871 7.302025 4.991475 5.394653 3.498457 6.852034 4.032964 3.087666 2.525266 0.000000 6.622740 8.587291 6.436318 6.405941 4.921755 6.933770 2.888858 4.226553 2.186968 4.526954 3.301757 2.940749 7.480546 1.107379 7.419961 8.606781 9.640743 9.574003 7.020294 6.876981 8.026907 6.811448 4.989967 5.426826 3.533316 6.042624 4.006584 2.494435 3.059938 1.775579 0.000000 7.135093 9.153868 7.581265 6.383722 4.891533 7.081311 3.480692 4.630249 2.175810 4.053817 2.642611 4.077154 8.175160 1.103409 8.403319 9.669672 10.561315 10.272604 6.730947 6.998890 8.147633 6.813822 5.602149 4.725313 2.367927 6.658136 5.161357 4.010729 4.021519 1.785314 1.786071 0.000000 4.605997 3.929457 2.743957 6.572522 6.879915 5.931146 6.938312 6.225624 8.166870 8.102642 8.664358 6.721604 3.444122 9.161988 2.173025 1.097199 2.191269 3.430405 7.584875 6.125256 6.057460 6.676262 5.378417 8.772703 9.676652 4.713862 5.876489 6.775177 7.648027 9.557933 8.850607 10.068654 0.000000 5.268173 3.422094 4.673125 6.780453 7.554938 6.190059 8.224873 7.187383 9.479605 8.892739 9.751661 8.233446 3.877279 10.685450 3.445025 2.193745 1.093996 2.178705 7.584305 6.099378 5.882973 7.104860 6.244686 9.384969 10.789970 5.806744 7.324603 8.564020 9.072054 11.026330 10.590142 11.562933 2.538938 0.000000 4.458838 2.090708 5.295065 5.307968 6.464669 4.800632 7.824405 6.527017 8.928808 7.756730 8.873321 8.247310 3.312760 10.326565 3.885378 3.436575 2.186764 1.095676 5.840481 4.596093 4.162618 5.769335 5.723643 8.019271 9.857283 5.323115 7.487401 8.796261 9.047304 10.701515 10.473423 11.077603 4.357920 2.533615 0.000000 3.812953 4.541815 1.019549 5.909658 5.745608 5.262999 5.364692 4.999265 6.394319 6.701185 6.978154 5.168966 3.372447 7.211708 2.091575 2.679810 4.087408 4.798569 6.989550 5.824857 5.804099 5.712523 4.486292 7.457735 7.894960 3.389057 4.620383 4.930098 6.207983 7.747460 6.743634 8.055719 2.508655 4.828077 5.887935 0.000000 2.625234 4.030641 1.022868 4.406465 4.065572 3.944755 3.795785 3.364273 4.782054 4.981523 5.278840 3.927152 2.714498 5.752489 2.095419 3.312017 4.492175 4.725493 5.487140 4.469617 4.700981 4.352565 3.036118 5.768341 6.219022 2.114163 3.560287 3.850623 5.022307 6.343476 5.442456 6.563806 3.634631 5.447208 5.788324 1.724807 0.000000 C15H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:14,12,17,16,11,10,4,18,6,8,9,7,5,15,13,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37NN2NCC3CC3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;s5s7;s7;s5;s9s10;s7;s1s2;s9;s3s13;s15;s16;s2s17;s4;s4;s6;s6;s8;s10;s11;s1;s12;s12;s12;s14;s14;s14;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7957106 0.2218073 0.1897027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9636 LenP2D= 31054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -745.934143577233 -746.038402237019 -0.104258659786 -746.224284000637 -0.185881763618 -746.222672482719 0.001611517918 -746.253631140278 -0.030958657558 -746.255076777296 -0.001445637018 -746.255125997625 -0.000049220330 -746.255153188622 -0.000027190997 -746.255341106821 -0.000187918199 -746.255340879212 0.000000227609 -746.255341595036 -0.000000715824 -746.255341706769 -0.000000111733 -746.255341738027 -0.000000031258 -746.255341739277 -0.000000001250 -746.255341739327 -0.000000000050 -746.255341739344 -0.000000000017 -746.255341739379 -0.000000000035 -746.255341739 17 7.423742161465e+02 -4.224884266818e+03 1.490936104225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186759. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 4.60D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.05D+02 1.60D+00. 111 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 3.32D-01 5.83D-02. 111 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 7.62D-05 7.56D-04. 62 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.45D-08 9.34D-06. 6 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.27D-12 8.61D-08. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 6.56D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 514 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.177 0.051 195.320 38.433 0.385 119.431 412.753 -0.736 388.203 109.050 4.142 221.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2640.500S 2017-11-15T16:44:26.000+01:00 -14.00826 -14.00402 -13.97422 -9.95896 -9.94253 -9.92176 -9.91133 -9.90960 -9.90801 -9.90433 -9.90279 -9.89737 -9.89563 -9.89403 -9.89344 -9.89174 -9.89090 -9.89005 -0.87851 -0.82804 -0.81396 -0.77660 -0.71714 -0.70273 -0.68825 -0.67587 -0.64896 -0.62459 -0.60562 -0.57197 -0.55985 -0.53559 -0.53277 -0.49748 -0.49508 -0.46320 -0.44952 -0.43690 -0.42985 -0.41784 -0.40312 -0.39629 -0.38988 -0.38486 -0.37384 -0.36077 -0.35826 -0.35370 -0.35064 -0.34286 -0.34075 -0.33860 -0.32770 -0.32452 -0.30512 -0.29594 -0.28607 -0.28322 -0.27628 -0.25572 -0.21469 -0.20641 -0.20110 -0.18973 -0.15467 -0.03288 -0.02965 -0.02749 -0.01084 0.03903 0.07988 0.08820 0.09326 0.09684 0.10527 0.10929 0.11153 0.11962 0.12516 0.12839 0.13513 0.14436 0.14655 0.14845 0.15247 0.15470 0.15829 0.16084 0.17091 0.17471 0.17790 0.19445 0.19992 0.20919 0.20962 0.21346 0.21999 0.22786 0.24049 0.24514 0.25232 0.26003 0.27371 0.27930 0.28041 0.28396 0.29227 0.29681 0.30171 0.30995 0.31610 0.32510 0.33313 0.34066 0.34713 0.35608 0.36158 0.36623 0.37196 0.37959 0.38672 0.38822 0.39249 0.39687 0.40008 0.40212 0.40718 0.41104 0.41568 0.42370 0.43245 0.43787 0.44641 0.44694 0.45504 0.46883 0.47583 0.48585 0.49210 0.50610 0.52050 0.52520 0.55402 0.56413 0.56955 0.57622 0.60130 0.60771 0.61703 0.64171 0.64603 0.65088 0.66749 0.68041 0.69051 0.71939 0.73995 0.77119 0.77158 0.78346 0.79858 0.81490 0.82959 0.86579 0.87791 0.89225 0.90818 0.92156 0.94236 0.96409 0.96808 0.97882 0.99335 0.99953 1.01049 1.02212 1.03482 1.06340 1.07940 1.09430 1.10708 1.11990 1.13410 1.13879 1.14288 1.16352 1.18732 1.19806 1.21243 1.21463 1.21871 1.27258 1.33250 1.36325 1.36775 1.43217 1.45494 1.46649 1.51428 1.59451 22.31330 22.33392 22.51603 22.53217 22.57331 22.60041 22.61744 22.63135 22.64578 22.65264 22.67874 22.70014 22.72094 22.74194 22.81466 31.49719 31.52301 31.59078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.399619 -0.064318 -0.693011 -0.566002 0.522746 -0.398010 0.322456 -0.612062 0.317577 -0.434845 -0.415134 -0.822703 0.106801 -0.809088 0.240435 -0.292975 -0.192945 -0.360808 0.206510 0.237926 0.257666 0.213816 0.248139 0.231560 0.226804 0.305720 0.231010 0.218575 0.229689 0.225909 0.220576 0.228224 0.218935 0.220041 0.229448 0.295479 0.305479 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 N N N C C C C C C C C C C C C C C C -0.093900 -0.064318 -0.092053 -0.121567 0.522746 0.073473 0.322456 -0.363922 0.317577 -0.203285 -0.188330 -0.143429 0.106801 -0.134378 0.240435 -0.074040 0.027095 -0.131360 0.00000 8.84354202e-01 1.15038748e+00 4.70818864e-01 2.41177286e+02 5.11948481e-02 1.95320126e+02 3.84331980e+01 3.85330389e-01 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