Gaussian 09 GINC-KIMIK2031 CBGUSER 000244300 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.23959999999977 0 1 AuxInfo=1/0/N:9,10,11,12,23,25,24,26,17,19,18,20,7,8,21,22,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:44O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s3s7;s2s4s8;s3;s4;s15;s16;s15;s16;s5;s6;s17s21;s18s22;s19s21;s20s22;s9;s10;s11;s12;s3;s4;s17;s18;s19;s20;s23;s24;s25;s26;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19691.inp" -scrdir="/scratch/" chk=000244300.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244300 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 16 16 14 14 14 14 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 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 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 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 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 13 14 13 15 31 14 16 32 21 41 42 22 43 44 9 11 13 10 12 14 10 27 28 12 29 30 17 19 18 20 23 33 24 34 25 35 26 36 23 25 24 26 37 38 39 40 1.2152 1.2151 1.4038 1.4368 1.0214 1.4038 1.4368 1.0214 1.4201 1.0103 1.0107 1.4201 1.0107 1.0103 1.4006 1.4001 1.5052 1.4001 1.4006 1.5052 1.3975 1.0922 1.091 1.3975 1.091 1.0922 1.4069 1.4093 1.4069 1.4093 1.3908 1.097 1.3908 1.097 1.3917 1.0885 1.3917 1.0885 1.4112 1.4109 1.4112 1.4109 1.0884 1.0884 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 15 14 14 16 21 21 41 22 22 43 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 4 3 3 17 4 4 18 15 15 23 16 16 24 15 15 25 16 16 26 5 5 23 6 6 24 17 17 21 18 18 22 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 31 31 16 32 32 41 42 42 43 44 44 11 13 13 12 14 14 10 27 27 9 28 28 12 29 29 11 30 30 3 7 7 4 8 8 17 19 19 18 20 20 23 33 33 24 34 34 25 35 35 26 36 36 23 25 25 24 26 26 21 37 37 22 38 38 21 39 39 22 40 40 125.7758 118.7403 115.4709 125.7786 118.7364 115.4726 115.6558 115.577 111.4128 115.5762 115.6549 111.414 120.6771 118.6033 120.6771 120.6806 120.66 118.6169 119.6735 120.0119 120.3087 119.6381 120.4061 119.9451 119.6404 120.4075 119.9412 119.6713 120.0158 120.307 123.554 123.3368 113.1047 123.5614 123.3419 113.0923 122.4038 117.5209 120.0744 122.4039 117.5207 120.0745 119.8821 120.2909 119.8268 119.882 120.2912 119.8266 120.081 120.6671 119.2519 120.0809 120.6671 119.252 120.1057 120.0146 119.7341 120.1053 120.0144 119.7346 120.2569 119.4719 120.2664 120.2566 119.4717 120.2668 119.9707 119.7455 120.2786 119.9705 119.7451 120.2791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 31 31 13 13 31 31 16 16 32 32 14 14 32 32 41 41 42 42 43 43 44 44 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 27 27 7 7 29 29 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 33 33 16 16 34 34 15 15 35 35 16 16 36 36 5 5 25 25 5 5 23 23 6 6 26 26 6 6 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 1 7 1 7 17 19 17 19 2 8 2 8 18 20 18 20 23 25 23 25 24 26 24 26 10 27 10 27 12 29 12 29 1 3 1 3 9 28 9 28 11 30 11 30 2 4 2 4 8 28 8 28 8 30 8 30 23 33 23 33 25 35 25 35 24 34 24 34 26 36 26 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 0.7647 -179.9805 -177.8639 1.3909 6.3804 -173.9677 -174.9516 4.7004 0.7606 -179.9778 -177.8987 1.3629 6.3085 -174.0347 -174.9936 4.6632 -157.7114 26.6862 -24.9531 159.4444 -24.953 159.4456 -157.7114 26.6872 -1.2641 177.8555 -178.9093 0.2103 0.9098 -177.8923 178.506 -0.2961 59.0762 -120.1805 -118.5691 62.1743 0.9038 -177.9036 178.5001 -0.3072 -1.258 177.8611 -178.9026 0.2165 -118.3093 62.4272 59.3358 -119.9276 0.3547 179.1676 -178.7623 0.0506 0.3486 -178.7679 179.1565 0.0399 179.7126 -0.4667 0.0693 179.89 -179.7102 0.278 -0.0498 179.9384 179.715 -0.46 0.0667 179.8918 -179.7131 0.2742 -0.048 179.9393 -0.211 -179.414 179.9675 0.7644 -0.2119 -179.415 179.9623 0.7591 0.1713 179.3444 -179.817 -0.6439 0.1738 179.3466 -179.8136 -0.6408 -175.2829 3.9137 0.3319 179.5285 175.3076 -3.861 -0.3112 -179.4798 -175.2768 3.9201 0.337 179.5338 175.3007 -3.8677 -0.3171 -179.4854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 12945 LenP2D= 40247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.24D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00508 0.00697 0.01205 0.01210 0.01425 0.01426 0.01426 0.01427 0.01441 0.01617 0.01639 0.01691 0.01724 0.01733 0.01771 0.01799 0.01801 0.01945 0.01959 0.02026 0.02027 0.02040 0.02040 0.02075 0.02078 0.02081 0.02087 0.02089 0.02093 0.02097 0.02099 0.02110 0.02115 0.02118 0.02120 0.02127 0.02153 0.02287 0.03181 0.04862 0.14919 0.15737 0.15946 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16017 0.16022 0.16067 0.21764 0.22000 0.22004 0.22027 0.22462 0.22957 0.22960 0.23118 0.23321 0.24000 0.24102 0.24372 0.24982 0.24987 0.24997 0.25000 0.25000 0.25152 0.26129 0.28129 0.31838 0.31910 0.34015 0.34102 0.34557 0.34560 0.34701 0.34720 0.34946 0.34985 0.34994 0.34999 0.35097 0.35111 0.37027 0.40028 0.40630 0.40658 0.41122 0.41357 0.41650 0.41759 0.41927 0.42447 0.43205 0.43963 0.44079 0.44120 0.44184 0.44250 0.44348 0.44992 0.45232 0.45454 0.45578 0.45738 0.45851 0.45879 0.45902 0.45919 0.46421 0.46882 0.47104 0.49341 0.54442 0.85162 0.97566 RFO step: Lambda=-6.40748249D-07. 1 2 3 0.00228827 0.00000575 0.00000000 0.00000246 0.00000194 0.00000194 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 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.40756 2.40756 2.62853 2.69531 1.93129 2.62852 2.69531 1.93129 2.64021 1.91868 1.91875 2.64021 1.91875 1.91868 2.68039 2.68645 2.85212 2.68646 2.68040 2.85214 2.65887 2.06852 2.07359 2.65887 2.07360 2.06853 2.68575 2.68437 2.68575 2.68437 2.65799 2.06239 2.65799 2.06239 2.65550 2.07573 2.65549 2.07573 2.69209 2.69317 2.69209 2.69317 2.07307 2.07307 2.07227 2.07227 2.24540 2.03221 2.00469 2.24539 2.03222 2.00467 2.11124 2.10757 2.06438 2.10757 2.11124 2.06438 2.06941 2.04253 2.17065 2.06940 2.17071 2.04249 2.10845 2.05594 2.11864 2.10482 2.11355 2.06393 2.10481 2.11352 2.06397 2.10846 2.05594 2.11863 2.15655 2.11533 2.01120 2.15649 2.11526 2.01124 2.15697 2.05297 2.07324 2.15697 2.05297 2.07324 2.09441 2.07882 2.10995 2.09441 2.07882 2.10995 2.11414 2.09188 2.07716 2.11414 2.09188 2.07716 2.11198 2.11011 2.06110 2.11198 2.11011 2.06109 2.12104 2.07691 2.08523 2.12104 2.07691 2.08523 2.10244 2.08838 2.09237 2.10244 2.08838 2.09237 0.04663 -3.11030 -3.04689 0.07936 0.02182 -3.12163 3.11597 -0.02747 0.04950 -3.11330 -3.04358 0.07680 0.02210 -3.12136 3.11582 -0.02763 -3.13927 0.00179 0.00168 -3.14044 0.00169 -3.14043 -3.13929 0.00177 -0.03631 3.08672 3.14073 -0.01943 0.03148 -3.06422 3.13482 0.03912 0.31951 -2.80714 -2.78437 0.37217 0.03139 -3.06423 3.13467 0.03905 -0.03622 3.08672 3.14087 -0.01937 -2.78733 0.37492 0.31649 -2.80445 0.00491 3.10181 -3.11744 -0.02054 0.00482 -3.11745 3.10179 -0.02047 3.13718 -0.00887 -0.00254 3.13459 -3.13816 0.00195 0.00168 -3.14140 3.13718 -0.00881 -0.00253 3.13467 -3.13813 0.00196 0.00169 -3.14140 0.00164 -3.14129 -3.13542 0.00484 0.00162 -3.14128 -3.13550 0.00479 0.00013 3.14063 -3.13998 0.00052 0.00011 3.14062 -3.14000 0.00052 3.14126 0.00101 0.00018 -3.14007 3.14104 0.00054 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0.00258 0.00212 -0.00293 -0.00340 0.00000 0.00041 -0.00025 0.00015 -0.00015 -0.00057 0.00014 -0.00028 0.00163 0.00324 0.00135 0.00296 -0.00013 -0.00059 0.00023 -0.00023 -0.00002 0.00041 -0.00034 0.00010 0.00284 0.00144 0.00319 0.00179 0.00014 0.00059 -0.00028 0.00016 0.00017 -0.00029 0.00057 0.00011 -0.00035 -0.00043 -0.00019 -0.00026 0.00014 0.00016 -0.00001 0.00001 -0.00035 -0.00046 -0.00019 -0.00029 0.00014 0.00015 -0.00002 0.00000 0.00027 0.00008 0.00034 0.00016 0.00028 0.00008 0.00038 0.00018 0.00014 0.00000 0.00012 -0.00002 0.00014 0.00000 0.00013 -0.00001 -0.00060 -0.00042 -0.00014 0.00004 0.00040 0.00053 -0.00006 0.00007 -0.00060 -0.00040 -0.00015 0.00005 0.00039 0.00054 -0.00006 0.00008 0.00008 0.00008 -0.00001 -0.00012 0.00000 -0.00001 -0.00012 0.00001 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00013 0.00005 0.00003 0.00004 -0.00014 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 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0.00278 -0.00040 0.00312 0.00004 -0.00007 -0.00021 -0.00032 -0.00022 -0.00023 0.00003 0.00001 0.00314 -0.00046 0.00289 -0.00072 0.00012 0.00022 0.00025 0.00035 0.00024 0.00025 0.00023 0.00025 -0.00005 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 -0.00007 -0.00004 -0.00005 -0.00003 -0.00004 0.00009 0.00004 0.00005 0.00000 0.00011 0.00002 0.00014 0.00005 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00046 -0.00041 -0.00009 -0.00004 0.00041 0.00039 0.00004 0.00003 -0.00046 -0.00038 -0.00010 -0.00002 0.00039 0.00040 0.00003 0.00004 2.40764 2.40764 2.62851 2.69519 1.93129 2.62851 2.69519 1.93130 2.64015 1.91864 1.91872 2.64015 1.91872 1.91864 2.68026 2.68651 2.85215 2.68650 2.68026 2.85215 2.65889 2.06850 2.07357 2.65889 2.07356 2.06850 2.68575 2.68434 2.68575 2.68434 2.65796 2.06240 2.65796 2.06240 2.65543 2.07572 2.65543 2.07572 2.69206 2.69322 2.69206 2.69323 2.07307 2.07307 2.07227 2.07227 2.24544 2.03192 2.00492 2.24544 2.03193 2.00493 2.11123 2.10756 2.06439 2.10756 2.11123 2.06439 2.06944 2.04271 2.17043 2.06944 2.17042 2.04272 2.10839 2.05610 2.11853 2.10484 2.11343 2.06404 2.10484 2.11343 2.06403 2.10839 2.05610 2.11854 2.15655 2.11514 2.01134 2.15655 2.11516 2.01134 2.15684 2.05311 2.07324 2.15683 2.05312 2.07324 2.09441 2.07885 2.10992 2.09441 2.07885 2.10992 2.11413 2.09184 2.07721 2.11413 2.09184 2.07721 2.11205 2.11012 2.06102 2.11205 2.11012 2.06102 2.12108 2.07685 2.08526 2.12108 2.07685 2.08526 2.10249 2.08835 2.09235 2.10249 2.08835 2.09235 0.04874 -3.11181 -3.04458 0.07806 0.02184 -3.12161 3.11579 -0.02766 0.04803 -3.11107 -3.04545 0.07864 0.02171 -3.12174 3.11580 -0.02764 3.14135 -0.00114 0.00386 -3.13863 0.00386 -3.13863 3.14134 -0.00116 -0.03641 3.08649 3.14096 -0.01933 0.03140 -3.06429 3.13440 0.03870 0.31877 -2.80436 -2.78477 0.37529 0.03143 -3.06430 3.13446 0.03873 -0.03643 3.08649 3.14090 -0.01936 -2.78419 0.37445 0.31938 -2.80516 0.00503 3.10203 -3.11719 -0.02019 0.00505 -3.11720 3.10202 -0.02023 3.13714 -0.00887 -0.00257 3.13460 -3.13816 0.00194 0.00167 -3.14142 3.13715 -0.00886 -0.00257 3.13460 -3.13817 0.00192 0.00166 -3.14144 0.00173 -3.14125 -3.13537 0.00484 0.00173 -3.14126 -3.13536 0.00484 0.00014 3.14066 -3.13997 0.00055 0.00014 3.14065 -3.13996 0.00055 3.14080 0.00060 0.00009 -3.14012 3.14145 0.00093 -0.00102 -3.14153 3.14080 0.00061 0.00008 -3.14011 3.14145 0.00094 -0.00101 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000031 0.008403 0.002290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.522715e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 13 14 13 15 31 14 16 32 21 41 42 22 43 44 9 11 13 10 12 14 10 27 28 12 29 30 17 19 18 20 23 33 24 34 25 35 26 36 23 25 24 26 37 38 39 40 1.274 1.274 1.391 1.4263 1.022 1.391 1.4263 1.022 1.3971 1.0153 1.0154 1.3971 1.0154 1.0153 1.4184 1.4216 1.5093 1.4216 1.4184 1.5093 1.407 1.0946 1.0973 1.407 1.0973 1.0946 1.4212 1.4205 1.4212 1.4205 1.4065 1.0914 1.4065 1.0914 1.4052 1.0984 1.4052 1.0984 1.4246 1.4252 1.4246 1.4252 1.097 1.097 1.0966 1.0966 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 15 14 14 16 21 21 41 22 22 43 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 4 3 3 17 4 4 18 15 15 23 16 16 24 15 15 25 16 16 26 5 5 23 6 6 24 17 17 21 18 18 22 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 31 31 16 32 32 41 42 42 43 44 44 11 13 13 12 14 14 10 27 27 9 28 28 12 29 29 11 30 30 3 7 7 4 8 8 17 19 19 18 20 20 23 33 33 24 34 34 25 35 35 26 36 36 23 25 25 24 26 26 21 37 37 22 38 38 21 39 39 22 40 40 128.6519 116.437 114.8601 128.6514 116.4375 114.8592 120.9652 120.7548 118.28 120.7547 120.9652 118.2801 118.5685 117.0282 124.3692 118.5677 124.3723 117.0258 120.8054 117.797 121.3889 120.5973 121.0974 118.2546 120.5968 121.0959 118.2568 120.8059 117.7969 121.3883 123.5614 121.1997 115.233 123.5578 121.1953 115.2355 123.5851 117.6267 118.7882 123.5851 117.6267 118.7881 120.0007 119.1073 120.8914 120.0007 119.1073 120.8915 121.1314 119.8558 119.0128 121.1315 119.8558 119.0127 121.0075 120.9003 118.0921 121.0075 120.9004 118.092 121.5267 118.9983 119.4749 121.5268 118.9983 119.4748 120.4608 119.6553 119.8839 120.4607 119.6552 119.884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 31 31 13 13 31 31 16 16 32 32 14 14 32 32 41 41 42 42 43 43 44 44 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 27 27 7 7 29 29 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 33 33 16 16 34 34 15 15 35 35 16 16 36 36 5 5 25 25 5 5 23 23 6 6 26 26 6 6 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 1 7 1 7 17 19 17 19 2 8 2 8 18 20 18 20 23 25 23 25 24 26 24 26 10 27 10 27 12 29 12 29 1 3 1 3 9 28 9 28 11 30 11 30 2 4 2 4 8 28 8 28 8 30 8 30 23 33 23 33 25 35 25 35 24 34 24 34 26 36 26 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 2.672 -178.2071 -174.5737 4.5472 1.25 -178.856 178.5319 -1.5741 2.8363 -178.3788 -174.3845 4.4005 1.2661 -178.8407 178.5234 -1.5834 180.1328 0.1025 0.0965 -179.9338 0.0967 -179.9336 180.1317 0.1014 -2.0802 176.8559 179.9506 -1.1134 1.8035 -175.5669 179.6118 2.2415 18.3065 -160.8371 -159.5328 21.3236 1.7984 -175.5674 179.6033 2.2375 -2.0751 176.8563 179.9588 -1.1099 -159.7024 21.4812 18.1334 -160.6829 0.2811 177.7204 -178.6164 -1.1771 0.2759 -178.6167 177.7195 -1.173 179.7474 -0.5081 -0.1455 179.599 -179.8031 0.1115 0.0962 -179.9892 179.747 -0.5049 -0.1451 179.6031 -179.8015 0.1125 0.097 -179.989 0.0938 -179.9826 -179.6461 0.2775 0.0928 -179.982 -179.6507 0.2744 0.0074 179.9451 -179.9078 0.0299 0.0061 179.9444 -179.9087 0.0296 179.9809 0.0577 0.0103 -179.9129 179.9686 0.031 -0.0609 -179.9984 179.9813 0.0565 0.0107 -179.9141 179.9693 0.0312 -0.0601 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 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1.096600 8.698759 6.320151 10.393073 8.494523 11.611640 4.618530 13.284824 5.019615 13.777211 2.480556 15.738150 4.355628 16.142162 0.000000 7.470303 13.227813 6.257759 13.729890 1.015322 19.360850 8.694234 11.388445 9.840365 11.112734 9.043249 10.413745 7.365597 12.814642 4.861980 15.134979 4.572884 15.863895 4.070961 15.932673 2.107750 17.972958 3.378693 17.256857 2.674726 17.320568 9.804772 11.987167 8.392639 10.857394 6.587081 13.420847 5.526826 15.394807 4.776446 15.532127 3.707317 17.860383 2.488501 17.963856 0.000000 6.934806 13.418626 6.273469 13.702705 1.015361 19.373861 8.581398 11.400328 9.570217 10.924182 9.176365 10.580763 7.129110 12.882323 4.855815 15.125903 4.072776 15.956415 4.558084 15.831678 2.105659 17.979681 2.673048 17.348606 3.376994 17.234624 9.352492 11.697613 8.684325 11.167461 6.847736 13.303093 4.789146 15.563497 5.508993 15.346969 2.479732 18.018686 3.712514 17.816383 1.743186 0.000000 13.420463 6.934832 13.701863 6.273467 19.373266 1.015361 11.400480 8.581501 10.581872 9.177588 10.923484 9.569380 12.882555 7.129097 15.125200 4.855814 15.956764 4.072775 15.829973 4.558082 17.979054 2.105658 17.348902 2.673046 17.233035 3.376994 11.169259 8.686639 11.696442 9.350914 13.301314 6.847719 15.564671 4.789145 15.344385 5.508991 18.019671 2.479729 17.814126 3.712518 19.877113 19.947234 0.000000 13.230039 7.470280 13.729247 6.257759 19.361365 1.015322 11.388585 8.694320 10.414933 9.044555 11.111973 9.839464 12.814873 7.365587 15.134767 4.861983 15.864863 4.572886 15.931596 4.070963 17.973270 2.107750 17.257992 3.378693 17.319822 2.674728 10.859356 8.395179 11.985911 9.803130 13.419204 6.587067 15.396504 5.526828 15.530093 4.776447 17.862283 3.707315 17.962522 2.488506 19.918055 19.878281 1.743186 0.000000 1.0953581 0.0471099 0.0457829 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= 259 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 12723 LenP2D= 39686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.64D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1140.45103563492 -1140.59354904997 -0.142513415050 -1140.69339887995 -0.099849829981 -1140.10884585423 0.584553025719 -1140.89219387129 -0.783348017063 -1140.93288330330 -0.040689432005 -1140.93599882197 -0.003115518669 -1140.93612136307 -0.000122541102 -1140.93615876248 -0.000037399413 -1140.93620222614 -0.000043463662 -1140.93621160446 -0.000009378319 -1140.93621026735 0.000001337108 -1140.93621187270 -0.000001605341 -1140.93621191515 -0.000000042457 -1140.93621191595 -0.000000000798 -1140.93621191611 -0.000000000156 -1140.93621191617 -0.000000000065 -1140.93621192 17 1.136398639661e+03 -6.567399192367e+03 2.335950044453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.41085777e-04 -2.92010453e-05 2.83644466e+00 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 8 8 7 7 7 7 6 6 6 6 6 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 -0.030264445 0.039347476 -0.056593147 0.030288371 -0.039304816 -0.056624832 -0.007888886 0.000161657 -0.003302628 0.007894394 -0.000165851 -0.003311341 0.010394111 0.006585983 0.000829839 -0.010395258 -0.006592176 0.000835529 -0.013654526 0.003689993 0.001557575 0.013656427 -0.003679178 0.001560621 -0.000644619 0.009641954 -0.002420590 0.001753402 0.008790670 0.002108787 -0.001770133 -0.008784365 0.002154649 0.000638607 -0.009633530 -0.002381585 0.028305866 -0.037544345 0.057030819 -0.028321430 0.037507488 0.057078589 0.019496506 -0.002305618 -0.000687629 -0.019487329 0.002300698 -0.000681963 0.003703351 0.006038807 -0.015107626 -0.003702317 -0.006053980 -0.015105643 0.003436011 0.000365947 -0.000159665 -0.003437964 -0.000369276 -0.000160806 -0.019479596 -0.004011778 0.000882274 0.019489996 0.004015144 0.000881131 -0.004343031 -0.001030910 0.003141138 0.004343319 0.001032911 0.003138501 -0.003203456 -0.000874466 0.002235329 0.003200376 0.000877941 0.002239748 -0.001652879 0.001168726 -0.000404166 0.002450045 0.002231823 0.000165638 -0.002455244 -0.002234837 0.000174055 0.001652601 -0.001186870 -0.000402249 0.003184921 0.000982321 -0.001320891 -0.003179955 -0.000983609 -0.001327951 -0.000416174 -0.001802164 0.005387327 0.000413501 0.001807199 0.005386713 0.004744826 -0.001778956 0.003488238 -0.004745078 0.001780401 0.003486422 -0.003954860 0.001510491 -0.003161211 0.003953847 -0.001509326 -0.003158202 -0.002720096 -0.002125205 0.004925237 0.002719282 0.002129178 0.004920146 -0.002966886 -0.005562119 0.011016387 -0.006730007 0.003172161 -0.009663484 0.006728694 -0.003174101 -0.009655849 0.002965715 0.005568508 0.011006768 0.057078589 0.014214488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.96423923874 -1140.96428177553 -0.000042536793 -1140.96428128756 0.000000487976 -1140.96428200594 -0.000000718380 -1140.96428212272 -0.000000116778 -1140.96428214041 -0.000000017691 -1140.96428214066 -0.000000000254 -1140.96428214067 -0.000000000010 -1140.96428214068 -0.000000000005 -1140.96428214 9 1.135296215712e+03 -6.522083977488e+03 2.314106349919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.730484 -18.730474 -14.040895 -14.040886 -14.008542 -14.008536 -10.002089 -10.002075 -9.949697 -9.949691 -9.942547 -9.942540 -9.929392 -9.929372 -9.923664 -9.923652 -9.915303 -9.915289 -9.909003 -9.908997 -9.903241 -9.903235 -9.898292 -9.898286 -9.895595 -9.895587 -0.943900 -0.943745 -0.859279 -0.859193 -0.839790 -0.839779 -0.792705 -0.758581 -0.756136 -0.710777 -0.688931 -0.675685 -0.675489 -0.669825 -0.657941 -0.605274 -0.579903 -0.570021 -0.565581 -0.562867 -0.542854 -0.525246 -0.518726 -0.503307 -0.493556 -0.476037 -0.474146 -0.468527 -0.465717 -0.459672 -0.452528 -0.417414 -0.402386 -0.392995 -0.388574 -0.385903 -0.383542 -0.383345 -0.383044 -0.376050 -0.375198 -0.371281 -0.362202 -0.353150 -0.349235 -0.345147 -0.338341 -0.337927 -0.329516 -0.324558 -0.308779 -0.302361 -0.302344 -0.294062 -0.285785 -0.242444 -0.235446 -0.232051 -0.230047 -0.223316 -0.223139 -0.202863 -0.199389 -0.162697 -0.160541 -0.090194 -0.050702 -0.037386 -0.034468 -0.034440 -0.009752 0.008759 0.038615 0.048437 0.048816 0.058820 0.059967 0.092040 0.094370 0.100948 0.103745 0.105271 0.106421 0.114398 0.117215 0.145213 0.146179 0.150671 0.151528 0.155230 0.156771 0.158866 0.159792 0.165723 0.171983 0.176013 0.185274 0.197629 0.198810 0.205956 0.219998 0.223887 0.228836 0.233717 0.235494 0.243654 0.247798 0.257346 0.265994 0.269217 0.278762 0.282193 0.283036 0.289978 0.291805 0.297271 0.304578 0.308002 0.309912 0.310211 0.317418 0.330657 0.332124 0.334066 0.334566 0.337883 0.348124 0.348868 0.353770 0.355358 0.360625 0.362705 0.366628 0.369489 0.369912 0.373042 0.382203 0.383012 0.385114 0.396862 0.399449 0.401529 0.402711 0.411452 0.411812 0.413614 0.416445 0.422018 0.425627 0.427864 0.439228 0.439985 0.444639 0.447229 0.447566 0.462693 0.471042 0.474885 0.481695 0.484370 0.491676 0.497624 0.497884 0.501966 0.515599 0.518870 0.519163 0.530537 0.555480 0.585017 0.585427 0.599074 0.601116 0.615437 0.621438 0.622423 0.633354 0.633444 0.648931 0.649362 0.655867 0.666154 0.673569 0.677544 0.692775 0.711881 0.728055 0.740262 0.762600 0.769601 0.776116 0.794456 0.801549 0.803196 0.834715 0.847126 0.860925 0.877506 0.882599 0.897744 0.904323 0.910927 0.919141 0.927009 0.930078 0.937304 0.942282 0.957029 0.960294 0.971365 0.975935 0.981890 0.988117 1.016255 1.026736 1.042242 1.045031 1.058387 1.063653 1.072860 1.097727 1.103846 1.112355 1.172054 1.174736 1.174909 1.212553 1.219527 1.241523 1.262016 1.290965 1.291840 1.340519 1.346431 1.373161 1.392636 1.402655 1.433972 1.443260 1.470579 1.493565 1.499712 1.730375 1.731826 22.259192 22.299778 22.333429 22.491381 22.537339 22.549373 22.554441 22.566363 22.579894 22.579917 22.631555 22.632144 22.639161 22.665089 22.709051 22.710104 22.724160 22.775894 22.777663 22.782652 31.485327 31.486366 31.518320 31.520619 41.571406 41.572044 29.117490 29.117490 22.044472 22.044475 22.047168 22.047168 15.955939 15.957524 15.957862 15.957863 15.956951 15.956950 15.952635 15.954934 15.953816 15.954975 15.953306 15.954706 15.954941 15.954959 15.955271 15.955272 15.954934 15.954943 15.954641 15.954642 2.414522 2.418395 2.122899 2.120741 1.861235 1.861472 1.523296 1.612621 1.616901 1.667885 1.625699 1.604042 1.596391 1.723224 1.785588 1.737863 1.664394 1.412813 1.460632 1.483366 1.623301 1.616025 1.564280 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85920 0.97043 0.86757 1.29906 1.03481 1.04514 0.43697 0.25163 0.38101 1.13251 0.85920 0.97043 0.86755 1.29915 1.03452 1.04536 0.43711 0.25128 0.38128 1.15914 0.83110 0.82225 0.75773 0.97308 1.01505 1.13212 0.15395 0.20047 0.42238 1.15914 0.83110 0.82226 0.75768 0.97313 1.01506 1.13205 0.15393 0.20026 0.42261 1.15902 0.83143 0.80955 0.75571 0.94805 1.01499 1.19363 0.19615 0.26813 0.52173 1.15902 0.83143 0.80955 0.75571 0.94810 1.01478 1.19380 0.19622 0.26783 0.52197 1.17438 0.81388 0.75449 0.47874 0.90136 0.92173 0.77438 -0.05477 -0.26120 0.23185 1.17438 0.81388 0.75448 0.47878 0.90136 0.92173 0.77438 -0.05480 -0.26080 0.23180 1.17439 0.81398 0.75276 0.57339 0.91676 0.95631 0.73604 0.04338 0.18664 0.21792 1.17437 0.81400 0.74813 0.57231 0.93225 0.92049 0.76302 0.11880 0.05498 0.25235 1.17437 0.81400 0.74813 0.57231 0.93225 0.92049 0.76301 0.11879 0.05485 0.25243 1.17439 0.81398 0.75276 0.57345 0.91673 0.95636 0.73601 0.04364 0.18672 0.21790 1.17449 0.81398 0.78462 0.25625 0.89760 0.83564 0.76658 0.10690 0.08421 0.16233 1.17449 0.81398 0.78462 0.25633 0.89756 0.83580 0.76646 0.10680 0.08375 0.16268 1.17433 0.81417 0.75946 0.30032 0.79919 0.93273 0.85525 -0.11948 -0.16839 0.14876 1.17433 0.81417 0.75947 0.30031 0.79918 0.93282 0.85516 -0.11934 -0.16870 0.14897 1.17436 0.81407 0.75300 0.54943 0.92124 0.91608 0.78309 0.02745 0.16479 0.22557 1.17436 0.81407 0.75300 0.54941 0.92125 0.91615 0.78300 0.02752 0.16458 0.22565 1.17435 0.81410 0.74697 0.55421 0.92258 0.89604 0.80508 0.14438 0.14857 0.24265 1.17435 0.81410 0.74697 0.55419 0.92254 0.89616 0.80499 0.14434 0.14847 0.24270 1.17443 0.81413 0.76818 0.31134 0.82585 0.92554 0.80708 -0.06530 -0.19747 0.12069 1.17443 0.81413 0.76818 0.31133 0.82585 0.92568 0.80696 -0.06525 -0.19786 0.12103 1.17432 0.81413 0.74370 0.55328 0.91949 0.89304 0.81948 0.14520 0.11158 0.24390 1.17432 0.81413 0.74370 0.55328 0.91944 0.89315 0.81940 0.14514 0.11153 0.24400 1.17432 0.81417 0.74451 0.53191 0.91150 0.89496 0.82711 0.13502 0.12176 0.24731 1.17432 0.81417 0.74451 0.53191 0.91150 0.89502 0.82706 0.13509 0.12154 0.24747 0.50910 0.21406 0.51715 0.26986 0.51716 0.26996 0.50908 0.21399 0.49848 0.19514 0.49848 0.19505 0.50549 0.18787 0.50549 0.18789 0.51613 0.26924 0.51613 0.26925 0.51490 0.26718 0.51490 0.26718 0.51524 0.26711 0.51524 0.26711 0.49589 0.20044 0.49545 0.19795 0.49545 0.19794 0.49589 0.20044 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 38 39 40 41 42 43 44 O O N N N N C C C C C 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 -0.278328 -0.278383 -0.467267 -0.467227 -0.698391 -0.698386 0.265173 0.264818 -0.371567 -0.350693 -0.350637 -0.371936 0.117411 0.117541 0.503664 0.503628 -0.329072 -0.328997 -0.448930 -0.448817 0.515516 0.515522 -0.418103 -0.418099 -0.402571 -0.402576 0.276844 0.212985 0.212874 0.276928 0.306384 0.306469 0.306640 0.306619 0.214635 0.214628 0.217922 0.217923 0.217651 0.217651 0.303676 0.306600 0.306602 0.303678 0.00000 1.19883019e-03 1.83045307e-04 1.13921254e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0030 0.0005 2.8956 2.8956 -47.3398 -145.0523 -160.9741 23.2688 0.0065 -0.0180 70.4490 -27.2635 -43.1854 23.2688 0.0065 -0.0180 0.0426 -0.0636 -19.7917 0.1077 -0.3262 102.0883 -0.0119 -0.0380 10.8538 49.3220 -12790.7857 -1146.4056 -388.1854 186.1187 4.4005 120.0330 0.3182 0.2870 0.4192 -4314.2256 -5066.9332 -262.4601 -0.5753 -0.0185 50.6058 0 -1140.9642821 6.415E-9 7.038E-5 52.3770731,-20.2697804,-32.1072928,17.2997885,0.0048367,-0.0133824 C01 [X(C20H18N4O2)] 0.0011988 0.000183 1.1392125 @ -0.000041721 0.000203984 0.000105569 0.000078751 -0.000115822 -0.000154695 -0.000056474 0.000091744 0.000037466 0.000066971 -0.000023665 -0.000096145 0.000000117 0.000008450 0.000031619 -0.000001525 -0.000007931 0.000030559 0.000018021 0.000176703 0.000093574 -0.000009344 -0.000109382 -0.000082954 0.000007708 -0.000034327 0.000004886 -0.000037666 0.000087838 -0.000011565 0.000042384 -0.000083159 0.000018260 -0.000007882 0.000027436 -0.000028438 0.000032618 -0.000408309 -0.000295824 -0.000111199 0.000158180 0.000335742 0.000023491 -0.000054367 0.000045428 -0.000020504 0.000059761 0.000028567 -0.000058797 0.000027778 -0.000016702 0.000058648 -0.000023701 -0.000024645 0.000013377 0.000002819 -0.000006701 -0.000013509 0.000000831 -0.000007474 0.000038622 -0.000021925 -0.000013406 -0.000038453 0.000021071 -0.000010612 0.000044943 0.000007964 -0.000003732 -0.000045009 -0.000009393 -0.000007559 0.000011993 0.000025706 -0.000006814 -0.000011751 -0.000028078 -0.000002639 0.000004703 0.000000272 0.000012577 0.000015447 -0.000033878 -0.000012739 0.000005763 0.000031684 -0.000011923 -0.000000974 0.000004189 0.000013439 -0.000002464 0.000017406 0.000036666 -0.000006745 0.000003694 0.000004238 0.000010849 0.000003871 0.000010499 -0.000010846 -0.000007862 0.000019511 -0.000003746 0.000012628 0.000002630 0.000003621 -0.000011906 -0.000000337 -0.000001363 -0.000001021 -0.000001723 0.000001370 0.000001105 -0.000001660 -0.000004016 0.000003921 -0.000000518 0.000003947 -0.000004108 0.000000069 -0.000023366 -0.000020593 -0.000000363 -0.000024526 0.000018496 -0.000015990 0.000024966 -0.000018529 -0.000016127 0.000023570 0.000020427 -0.000000011 328.23959999999977 AuxInfo=1/0/N:9,10,11,12,23,25,24,26,17,19,18,20,7,8,21,22,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:44O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s3s7;s2s4s8;s3;s4;s15;s16;s15;s16;s5;s6;s17s21;s18s22;s19s21;s20s22;s9;s10;s11;s12;s3;s4;s17;s18;s19;s20;s23;s24;s25;s26;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244300 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:9,10,11,12,23,25,24,26,17,19,18,20,7,8,21,22,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:44O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s3s7;s2s4s8;s3;s4;s15;s16;s15;s16;s5;s6;s17s21;s18s22;s19s21;s20s22;s9;s10;s11;s12;s3;s4;s17;s18;s19;s20;s23;s24;s25;s26;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20445.inp" -scrdir="/scratch/" chk=000244300-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 000244300 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 16 16 14 14 14 14 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 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 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 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| 0.000409 0.000070 0.023410 0.007308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.7171174042 296 696 296 91 91 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 44 44 44 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 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:9,10,11,12,23,25,24,26,17,19,18,20,7,8,21,22,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:44O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s3s7;s2s4s8;s3;s4;s15;s16;s15;s16;s5;s6;s17s21;s18s22;s19s21;s20s22;s9;s10;s11;s12;s3;s4;s17;s18;s19;s20;s23;s24;s25;s26;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.427977 0.000000 2.348885 7.174716 0.000000 7.175679 2.348843 7.501932 0.000000 6.661363 12.778701 5.683913 13.168521 0.000000 12.780684 6.661363 13.167811 5.683912 18.828370 0.000000 2.427596 5.103246 2.450016 5.156678 8.074285 10.840361 0.000000 5.103393 2.427554 5.156614 2.450054 10.840218 8.074378 2.857026 0.000000 2.843782 4.868852 3.705110 4.335242 9.153380 9.944960 1.418400 2.457015 0.000000 4.243924 3.714119 4.886105 2.941217 10.467082 8.551274 2.456757 1.421615 1.407017 0.000000 3.713762 4.243456 2.940587 4.885852 8.550022 10.466367 1.421610 2.456767 2.441591 2.819429 0.000000 4.868642 2.843202 4.334775 3.704738 9.943833 9.152522 2.457003 1.418405 2.816539 2.441589 1.407014 0.000000 1.274025 6.593123 1.390958 6.620320 6.680181 12.298788 1.509277 4.364277 2.497083 3.807512 2.592562 3.869773 0.000000 6.593279 1.274027 6.620232 1.390953 12.298562 6.680171 4.364282 1.509285 3.869814 2.592611 3.807503 2.497063 5.872570 0.000000 2.987012 8.579664 1.426298 8.918196 4.259278 14.584907 3.834253 6.581576 5.003413 6.255757 4.337984 5.737281 2.539163 8.046210 0.000000 8.580983 2.986985 8.917913 1.426296 14.585329 4.259280 6.581665 3.834316 5.738026 4.338914 6.255304 5.002811 8.046342 2.539152 10.335726 0.000000 2.915649 9.561190 2.509370 9.692264 3.746483 15.366939 4.570783 7.422806 5.505285 6.867227 5.360375 6.751116 3.082913 8.924669 1.421240 11.117910 0.000000 9.562265 2.915711 9.691686 2.509368 15.366287 3.746484 7.422916 4.570876 6.751854 5.361259 6.866782 5.504698 8.924820 3.082902 11.117344 1.421239 11.990460 0.000000 4.385714 9.174260 2.435402 9.740981 3.736287 15.340488 4.850949 7.390243 6.129643 7.272711 5.022840 6.368084 3.771268 8.780833 1.420508 11.130670 2.445863 11.812246 0.000000 9.176119 4.385639 9.740795 2.435400 15.341799 3.736287 7.390330 4.850994 6.369010 5.023952 7.272131 6.128917 8.780984 3.771257 11.131041 1.420508 11.813411 2.445861 11.998538 0.000000 5.362794 11.396020 4.286903 11.773629 1.397139 17.435502 6.681012 9.443192 7.779653 9.081124 7.161941 8.557894 5.301782 10.902952 2.862144 13.190660 2.470495 13.971645 2.456881 13.957476 0.000000 11.397841 5.362790 11.773026 4.286902 17.435620 1.397139 9.443322 6.681099 8.558938 7.163130 9.080468 7.778849 10.903155 5.301773 13.190347 2.862146 13.972276 2.470498 13.956413 2.456881 16.042204 0.000000 4.270473 10.908186 3.778735 11.087421 2.456038 16.761544 5.963448 8.808101 6.908293 8.271904 6.680684 8.082446 4.485157 10.305063 2.448956 12.512736 1.406548 13.375341 2.808737 13.205041 1.424591 15.367002 0.000000 10.909557 4.270522 11.086715 3.778733 16.760832 2.456038 8.808231 5.963547 8.083348 6.681724 8.271349 6.907593 10.305250 4.485146 12.512075 2.448955 13.375438 1.406548 13.203603 2.808735 15.366302 1.424592 14.762850 0.000000 5.386793 10.572904 3.737766 11.131644 2.455236 16.737927 6.184793 8.783220 7.418289 8.613812 6.417240 7.768699 4.988589 10.182844 2.461000 12.525370 2.831767 13.217163 1.405228 13.371863 1.425164 15.353387 2.443896 14.608435 0.000000 10.574955 5.386738 11.131280 3.737764 16.739014 2.455237 8.783328 6.184855 7.769751 6.418451 8.613144 7.417474 10.183029 4.988578 12.525540 2.461001 13.218300 2.831767 13.371473 1.405228 15.354227 1.425163 14.609821 2.443895 14.749283 0.000000 2.476730 5.845138 3.983176 5.028324 9.041407 10.470850 2.158269 3.456983 1.094615 2.186830 3.422855 3.910419 2.641732 4.774071 5.099661 6.371433 5.325481 7.491191 6.358384 6.813899 7.712248 9.109362 6.693480 8.767237 7.543838 8.199459 0.000000 4.864792 4.080248 5.827815 2.692662 11.298893 7.988092 3.436471 2.199192 2.155344 1.097297 3.915332 3.446680 4.652252 2.857220 7.151105 3.941138 7.635214 5.121105 8.235537 4.374442 9.928502 6.630732 9.032844 6.334432 9.547467 5.752802 2.496874 0.000000 4.079536 4.864183 2.691414 5.827441 7.985682 11.297711 2.199174 3.436497 3.446672 3.915337 1.097300 2.155368 2.857123 4.652254 3.939285 7.150404 5.119453 7.634495 4.372111 8.234638 6.628419 9.927432 6.332471 9.031931 5.750346 9.546403 4.340418 5.010579 0.000000 5.844766 2.475701 5.027638 3.982543 10.469013 9.039820 3.456970 2.158273 3.910419 3.422857 2.186823 1.094617 4.774019 2.641687 6.370281 5.098586 7.490061 5.324347 6.812397 6.357133 9.107679 7.710765 8.765821 6.692139 8.197734 7.542396 5.004056 4.340435 2.496900 0.000000 3.225340 6.676695 1.021996 7.218995 6.147541 12.815046 2.531296 4.864818 3.894806 4.866039 2.520059 3.854938 2.060348 6.245259 2.074710 8.603751 3.381967 9.279546 2.536549 9.509876 4.775180 11.429919 4.523617 10.672474 3.939543 10.874854 4.407497 5.889032 2.027992 4.391006 0.000000 6.677920 3.225217 7.219231 1.021994 12.816692 6.147525 4.864813 2.531258 3.855379 2.520691 4.865724 3.894392 6.245285 2.060345 8.604531 2.074696 9.280656 3.381954 9.510723 2.536533 11.431351 4.775164 10.673884 4.523602 10.876029 3.939527 4.391706 2.029512 5.888602 4.406882 7.039883 0.000000 2.198902 9.362990 2.751167 9.299366 4.631917 14.938402 4.288981 7.123106 4.996107 6.394638 5.302332 6.635804 2.792803 8.630889 2.172571 10.716552 1.091370 11.657627 3.432620 11.334782 3.461207 13.550626 2.178464 13.023942 3.923090 12.737385 4.642411 7.055366 5.268208 7.480725 3.751921 8.822402 0.000000 9.363602 2.199061 9.298697 2.751166 14.937008 4.631919 7.123204 4.289077 6.636356 5.302991 6.394317 4.995676 8.631009 2.792795 10.715662 2.172572 11.657124 1.091371 11.333284 3.432620 13.549361 3.461211 13.023200 2.178466 12.735759 3.923091 7.481545 5.269381 7.054841 4.641516 8.821347 3.751913 11.393218 0.000000 4.898766 8.659937 2.647052 9.401745 4.615484 14.901643 4.818090 7.075519 6.165760 7.159118 4.692834 5.938559 4.035342 8.377110 2.185843 10.752192 3.444419 11.341606 1.098428 11.687233 3.445277 13.533310 3.907132 12.720267 2.162975 13.030252 6.567885 8.178947 3.907691 6.237489 2.298953 9.259932 4.343936 10.808780 0.000000 8.662010 4.898659 9.401805 2.647052 14.903839 4.615484 7.075585 4.818108 5.939465 4.693916 7.158551 6.165063 8.377244 4.035334 10.753030 2.185843 11.343255 3.444419 11.687870 1.098428 13.535152 3.445276 12.722350 3.907131 13.031419 2.162974 6.239001 3.910086 8.178083 6.566734 9.259357 2.298940 10.810621 4.343938 11.456330 0.000000 4.696865 11.693563 4.667046 11.747762 2.695038 17.401415 6.668037 9.524573 7.474425 8.868498 7.511041 8.898867 5.161186 11.031912 3.437247 13.169528 2.162841 14.084733 3.905731 13.796234 2.184226 16.011344 1.097019 15.461416 3.440925 15.200198 7.119310 9.545215 7.247079 9.639332 5.494270 11.279480 2.498798 13.776694 5.004139 13.259288 0.000000 11.694768 4.696953 11.746896 4.667045 17.400008 2.695036 9.524713 6.668149 8.899745 7.512035 8.867965 7.473760 11.032107 5.161177 13.168533 3.437247 14.084478 2.162842 13.794321 3.905730 16.010047 2.184227 15.460934 1.097020 15.198212 3.440924 9.640703 7.248908 9.544318 7.117997 11.277907 5.494257 13.777185 2.498800 13.256732 5.004138 16.191487 0.000000 6.420688 11.124958 4.603413 11.816115 2.700449 17.354663 7.012964 9.477658 8.294800 9.425274 7.084136 8.380130 5.923214 10.821693 3.449401 13.184873 3.928322 13.809810 2.168429 14.073820 2.188829 15.981897 3.443167 15.191503 1.096600 15.432420 8.496022 10.394224 6.317576 8.696885 4.618547 11.612821 5.019613 13.282835 2.480559 13.778212 4.355628 15.735578 0.000000 11.127300 6.420611 11.815823 4.603410 17.356343 2.700453 9.477761 7.013014 8.381248 7.085395 9.424552 8.293939 10.821884 5.923202 13.185284 3.449400 13.811319 3.928322 14.073689 2.168428 15.983232 2.188828 15.193386 3.443166 15.432802 1.096600 8.698759 6.320151 10.393073 8.494522 11.611640 4.618530 13.284824 5.019614 13.777211 2.480555 15.738150 4.355628 16.142162 0.000000 7.470303 13.227813 6.257759 13.729890 1.015322 19.360850 8.694234 11.388445 9.840365 11.112734 9.043249 10.413745 7.365597 12.814642 4.861980 15.134978 4.572884 15.863894 4.070961 15.932672 2.107750 17.972957 3.378693 17.256857 2.674725 17.320568 9.804772 11.987167 8.392639 10.857394 6.587081 13.420847 5.526826 15.394807 4.776445 15.532127 3.707317 17.860383 2.488500 17.963855 0.000000 6.934806 13.418627 6.273470 13.702705 1.015361 19.373861 8.581399 11.400329 9.570218 10.924183 9.176365 10.580763 7.129109 12.882323 4.855815 15.125903 4.072776 15.956415 4.558084 15.831678 2.105659 17.979681 2.673048 17.348606 3.376994 17.234625 9.352492 11.697614 8.684325 11.167462 6.847736 13.303094 4.789146 15.563498 5.508992 15.346970 2.479733 18.018686 3.712514 17.816383 1.743186 0.000000 13.420463 6.934832 13.701863 6.273467 19.373267 1.015361 11.400480 8.581501 10.581872 9.177587 10.923484 9.569381 12.882556 7.129098 15.125201 4.855814 15.956764 4.072776 15.829974 4.558083 17.979054 2.105658 17.348902 2.673046 17.233035 3.376994 11.169259 8.686638 11.696443 9.350914 13.301315 6.847719 15.564671 4.789145 15.344386 5.508991 18.019670 2.479730 17.814127 3.712517 19.877113 19.947234 0.000000 13.230039 7.470280 13.729246 6.257759 19.361365 1.015322 11.388584 8.694320 10.414933 9.044555 11.111972 9.839464 12.814873 7.365587 15.134767 4.861982 15.864863 4.572886 15.931596 4.070963 17.973269 2.107750 17.257992 3.378693 17.319822 2.674727 10.859356 8.395178 11.985911 9.803130 13.419205 6.587066 15.396504 5.526828 15.530094 4.776447 17.862283 3.707316 17.962522 2.488506 19.918055 19.878281 1.743186 0.000000 C20H18N4O2 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 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:9,10,11,12,23,25,24,26,17,19,18,20,7,8,21,22,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:44O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s3s7;s2s4s8;s3;s4;s15;s16;s15;s16;s5;s6;s17s21;s18s22;s19s21;s20s22;s9;s10;s11;s12;s3;s4;s17;s18;s19;s20;s23;s24;s25;s26;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0953581 0.0471099 0.0457829 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= 18528 NPrTT= 95866 LenC2= 12723 LenP2D= 39686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.64D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1140.48449506735 -1140.60999489992 -0.125499832574 -1140.68518342914 -0.075188529212 -1140.18214959803 0.503033831106 -1140.93197090076 -0.749821302733 -1140.95959568270 -0.027624781939 -1140.96414579732 -0.004550114621 -1140.96428501171 -0.000139214389 -1140.96432652110 -0.000041509384 -1140.96427375183 0.000052769265 -1140.96427902075 -0.000005268916 -1140.96427411798 0.000004902767 -1140.96428092036 -0.000006802385 -1140.96428126090 -0.000000340539 -1140.96428126972 -0.000000008821 -1140.96428127035 -0.000000000623 -1140.96428127039 -0.000000000039 -1140.96428127044 -0.000000000050 -1140.96428127 18 1.135296219599e+03 -6.522083968129e+03 2.314106349855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 2.28D+03 3.79D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.22D+02 4.07D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.10D+00 1.71D-01. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.11D-03 4.46D-03. 102 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.24D-07 3.38D-05. 17 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.32D-11 2.62D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.27D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 650 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 677.438 16.695 230.774 0.081 0.010 116.490 1074.158 54.015 556.029 0.215 0.012 197.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4652.500S 2018-01-24T19:04:13.000+01:00 -18.73048 -18.73047 -14.04089 -14.04089 -14.00854 -14.00854 -10.00209 -10.00207 -9.94970 -9.94969 -9.94255 -9.94254 -9.92939 -9.92937 -9.92366 -9.92365 -9.91530 -9.91529 -9.90900 -9.90900 -9.90324 -9.90324 -9.89829 -9.89829 -9.89560 -9.89559 -0.94390 -0.94375 -0.85928 -0.85919 -0.83979 -0.83978 -0.79270 -0.75858 -0.75614 -0.71078 -0.68893 -0.67569 -0.67549 -0.66982 -0.65794 -0.60527 -0.57990 -0.57002 -0.56558 -0.56287 -0.54285 -0.52525 -0.51873 -0.50331 -0.49356 -0.47604 -0.47415 -0.46853 -0.46572 -0.45967 -0.45253 -0.41741 -0.40239 -0.39299 -0.38857 -0.38590 -0.38354 -0.38334 -0.38304 -0.37605 -0.37520 -0.37128 -0.36220 -0.35315 -0.34923 -0.34515 -0.33834 -0.33793 -0.32952 -0.32456 -0.30878 -0.30236 -0.30234 -0.29406 -0.28578 -0.24244 -0.23545 -0.23205 -0.23005 -0.22332 -0.22314 -0.20286 -0.19939 -0.16270 -0.16054 -0.09019 -0.05070 -0.03739 -0.03447 -0.03444 -0.00975 0.00876 0.03862 0.04844 0.04882 0.05882 0.05997 0.09204 0.09437 0.10095 0.10375 0.10527 0.10642 0.11440 0.11722 0.14521 0.14618 0.15067 0.15153 0.15523 0.15677 0.15887 0.15979 0.16572 0.17198 0.17601 0.18527 0.19763 0.19881 0.20596 0.22000 0.22389 0.22884 0.23372 0.23549 0.24365 0.24780 0.25735 0.26599 0.26922 0.27876 0.28219 0.28304 0.28998 0.29180 0.29727 0.30458 0.30800 0.30991 0.31021 0.31742 0.33066 0.33212 0.33407 0.33457 0.33788 0.34812 0.34887 0.35377 0.35536 0.36062 0.36271 0.36663 0.36949 0.36991 0.37304 0.38220 0.38301 0.38512 0.39686 0.39945 0.40153 0.40271 0.41145 0.41181 0.41361 0.41644 0.42202 0.42563 0.42786 0.43923 0.43998 0.44464 0.44723 0.44757 0.46269 0.47104 0.47488 0.48170 0.48437 0.49168 0.49762 0.49788 0.50197 0.51560 0.51887 0.51916 0.53054 0.55548 0.58502 0.58543 0.59907 0.60112 0.61544 0.62144 0.62242 0.63335 0.63344 0.64893 0.64936 0.65587 0.66615 0.67357 0.67754 0.69278 0.71188 0.72806 0.74026 0.76260 0.76960 0.77612 0.79446 0.80155 0.80320 0.83471 0.84713 0.86093 0.87751 0.88260 0.89774 0.90432 0.91093 0.91914 0.92701 0.93008 0.93730 0.94228 0.95703 0.96029 0.97137 0.97593 0.98189 0.98812 1.01625 1.02674 1.04224 1.04503 1.05839 1.06365 1.07286 1.09773 1.10385 1.11236 1.17205 1.17474 1.17491 1.21255 1.21953 1.24152 1.26202 1.29096 1.29184 1.34052 1.34643 1.37316 1.39263 1.40265 1.43397 1.44326 1.47058 1.49356 1.49971 1.73037 1.73183 22.25919 22.29978 22.33343 22.49138 22.53734 22.54937 22.55444 22.56636 22.57989 22.57992 22.63155 22.63214 22.63916 22.66509 22.70905 22.71010 22.72416 22.77589 22.77766 22.78265 31.48533 31.48637 31.51832 31.52062 41.57141 41.57204 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 38 39 40 41 42 43 44 O O N N N N C C C C C 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 -0.278330 -0.278386 -0.467268 -0.467229 -0.698389 -0.698385 0.265171 0.264816 -0.371570 -0.350691 -0.350633 -0.371937 0.117418 0.117548 0.503665 0.503629 -0.329076 -0.329002 -0.448929 -0.448816 0.515514 0.515520 -0.418102 -0.418099 -0.402570 -0.402575 0.276845 0.212984 0.212873 0.276928 0.306383 0.306469 0.306640 0.306619 0.214635 0.214628 0.217922 0.217923 0.217651 0.217651 0.303676 0.306600 0.306602 0.303677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.278330 -0.278386 -0.160884 -0.160759 -0.088114 -0.088106 0.265171 0.264816 -0.094725 -0.137707 -0.137760 -0.095009 0.117418 0.117548 0.503665 0.503629 -0.022436 -0.022383 -0.234294 -0.234188 0.515514 0.515520 -0.200180 -0.200176 -0.184919 -0.184924 0.00000 1.17213334e-03 -9.38469779e-04 1.13921644e+00 6.77437751e+02 1.66950849e+01 2.30773568e+02 8.06574431e-02 9.55376142e-03 1.16489865e+02 -0.0012 -0.0006 0.0014 1.5299 2.0110 8.7836 12.0925 25.3611 27.0279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0765 25.3608 27.0270 41.5437 49.7078 62.3564 79.1172 81.3310 102.9241 135.6063 149.3460 178.9805 181.8817 244.6105 266.5260 285.6185 316.2178 319.0890 334.2859 335.3987 355.6555 357.0426 360.7986 378.3130 388.3449 394.0025 404.8152 409.9902 410.8062 429.1252 475.8107 494.2626 519.9142 521.5192 532.2049 543.5711 624.6878 629.0114 633.4809 636.7593 636.7956 664.2626 691.9616 699.3934 720.5599 720.8057 768.3350 780.3624 787.4940 803.8439 803.9247 830.5328 835.1535 837.8124 837.9391 848.6905 856.2617 862.0094 879.8730 922.7375 922.7776 978.4027 978.5201 982.3423 991.3693 996.2174 996.2352 1008.1470 1018.2863 1018.5393 1084.2256 1099.6600 1122.1438 1134.6801 1134.9521 1188.5183 1188.8214 1192.8867 1244.3601 1246.0587 1253.6280 1259.0445 1307.5111 1307.7193 1310.8480 1326.1337 1326.7491 1367.9473 1381.4516 1382.0991 1408.1221 1434.5071 1435.1075 1488.5722 1508.6661 1512.8650 1518.2493 1518.4114 1550.1189 1582.2734 1590.1308 1594.3339 1603.8865 1614.5394 1635.2071 1635.5803 1646.9153 1648.3302 3104.4033 3104.4169 3117.1743 3118.5958 3125.8048 3125.8258 3135.9882 3136.0374 3161.4791 3164.4302 3192.5431 3192.5563 3533.3323 3533.4487 3568.7916 3568.9629 3709.2963 3709.2991 6.3749 3.8844 5.1294 5.1703 4.5215 5.6603 7.3775 5.4653 6.1297 6.3986 4.9317 4.8247 5.9338 6.5223 5.0865 6.3403 7.8091 5.7668 1.2209 1.2179 1.3795 1.0600 2.3014 5.0657 3.3313 3.2889 2.8688 2.8112 2.8182 5.0966 4.7078 7.6938 2.3027 2.3211 6.3881 4.6658 1.8801 1.2202 4.0359 3.1232 6.5512 6.2660 4.2765 4.6632 3.4860 3.4953 5.0334 4.6244 4.9160 1.3976 1.3943 5.4120 5.1921 1.5850 1.6165 1.4021 2.3798 4.8798 4.0999 1.3845 1.3842 1.3142 1.3133 1.3870 1.3806 2.8651 2.8745 3.0738 1.4296 1.4390 5.0789 2.7899 1.3769 1.2268 1.2335 1.1137 1.1028 1.1482 3.2664 2.7205 2.0007 1.8277 1.5892 1.9061 1.5024 2.1311 2.1891 5.1117 5.0118 5.2843 4.1915 3.7972 3.8840 2.3089 2.2582 2.4006 3.2138 3.0782 6.6321 9.5354 6.0078 3.8359 4.8218 6.2714 1.6059 1.5415 2.5162 2.7135 1.0877 1.0877 1.0892 1.0888 1.0908 1.0908 1.0957 1.0957 1.0937 1.0949 1.0944 1.0944 1.0757 1.0757 1.0448 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