Gaussian 09 GINC-KIMIK2024 CBGUSER 000288096 EM64L-G09RevD.01 14-Apr-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 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,10,15,7,8,9,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,21.1/rA:39O1ONNCC3CC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3s4;s5;s5;s4;s8;s9;s8;s9;s2s10;s11;s12;s13;s14;s16s18;s17s19;s3;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8951.inp" -scrdir="/scratch/" chk=000288096.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 000288096 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 16 16 14 14 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 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 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 15 39 5 7 22 6 7 10 6 8 9 23 24 11 13 12 14 15 25 26 16 27 17 28 18 29 19 30 31 32 20 33 21 34 20 35 21 36 37 38 1.2174 1.4253 1.0005 1.5135 1.4961 1.0285 1.3939 1.4959 1.4753 1.5662 1.5203 1.5249 1.1175 1.1104 1.406 1.3996 1.4001 1.4048 1.5422 1.12 1.1097 1.3956 1.0913 1.399 1.0913 1.3991 1.0944 1.3955 1.094 1.1069 1.105 1.3996 1.0888 1.3972 1.0884 1.3969 1.0894 1.3996 1.0889 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 7 6 6 7 3 3 3 6 6 8 1 1 4 3 3 3 4 4 23 5 5 11 5 5 12 4 4 4 15 15 25 8 8 16 9 9 17 8 8 18 9 9 19 2 2 2 10 10 31 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 7 22 22 7 10 10 6 8 9 8 9 9 4 5 5 4 23 24 23 24 24 11 13 13 12 14 14 15 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 10 31 32 31 32 32 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 109.9749 107.3178 110.1083 110.8288 111.6297 125.1347 122.323 104.2852 110.092 110.9257 113.9865 108.0541 109.406 124.4545 127.9727 107.5715 104.8852 108.4936 112.4447 110.6027 111.2004 109.1357 118.1187 122.3104 119.5639 121.6131 118.5903 119.7766 112.4975 108.3956 109.4686 108.4035 110.8597 107.0295 120.2 119.8221 119.9727 119.9174 120.2413 119.8412 120.0034 120.7962 119.1918 120.039 119.9282 120.0323 110.3089 103.0886 109.6132 111.4443 112.4361 109.5422 120.1043 119.8942 120.0003 120.2879 119.6981 120.0138 120.3506 119.5688 120.08 120.1602 119.7986 120.0412 119.7658 120.0625 120.1704 119.8172 120.1565 120.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 39 39 39 7 7 7 22 22 22 5 5 5 22 22 22 7 7 10 10 6 6 6 10 10 10 6 6 6 7 7 7 3 3 8 8 9 9 3 3 6 6 9 9 3 3 6 6 8 8 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 4 4 4 25 25 25 26 26 26 8 8 27 27 9 9 28 28 8 8 29 29 9 9 30 30 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 10 31 32 6 8 9 6 8 9 4 23 24 4 23 24 1 5 1 5 3 23 24 3 23 24 15 25 26 15 25 26 1 4 1 4 1 4 11 13 11 13 11 13 12 14 12 14 12 14 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 2 31 32 2 31 32 2 31 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 38 59.7571 178.853 -64.5685 17.8863 140.5573 -98.2014 -102.8304 19.8406 141.0819 -21.1214 97.097 -142.0958 99.1386 -142.643 -21.8358 174.8594 -5.5314 5.6296 -174.7612 16.763 -100.0167 138.5542 -173.656 69.5643 -51.8649 57.2941 -62.5639 -178.9819 -110.8433 129.2987 12.8807 171.8561 -7.7351 51.7707 -127.8204 -70.0683 110.3405 54.3071 -126.6678 171.0719 -9.903 -67.8381 111.187 -15.129 166.5039 -128.8632 52.7698 106.515 -71.852 -179.7255 1.1071 1.2217 -177.9456 179.8547 -1.2195 -1.1339 177.792 -178.8197 1.1336 -0.4716 179.4816 178.8536 -1.4118 0.4557 -179.8097 -93.7178 152.404 28.9687 26.1356 -87.7425 148.8222 143.3349 29.4567 -93.9786 -0.4605 179.9556 178.7056 -0.8783 0.2146 -179.9149 -179.7388 0.1316 0.2895 -179.9843 -178.6536 1.0726 -0.1811 179.8694 -179.9155 0.1351 -0.3906 -179.974 179.1929 -0.3905 0.061 179.9669 -179.809 0.0968 0.4775 -179.9396 -179.2473 0.3356 -0.0775 -179.9835 179.8718 -0.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11994 LenP2D= 38732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00103 0.00312 0.00579 0.00662 0.00759 0.00917 0.01408 0.01433 0.02005 0.02070 0.02072 0.02086 0.02090 0.02106 0.02109 0.02111 0.02113 0.02115 0.02117 0.02118 0.02124 0.02131 0.02143 0.02155 0.02321 0.02665 0.03762 0.04323 0.04618 0.05101 0.05703 0.05967 0.06589 0.06960 0.07364 0.08452 0.08650 0.09259 0.09709 0.10716 0.11411 0.13268 0.13911 0.14905 0.15733 0.15963 0.15981 0.15995 0.16000 0.16000 0.16006 0.16014 0.16020 0.16042 0.18600 0.20706 0.21653 0.21968 0.22003 0.22009 0.22027 0.22716 0.23460 0.23488 0.24386 0.25180 0.25349 0.26587 0.27691 0.29082 0.29910 0.30719 0.30821 0.31495 0.31631 0.31963 0.32578 0.32792 0.32897 0.32974 0.33462 0.34260 0.34447 0.34690 0.34719 0.34894 0.34941 0.34959 0.34988 0.35010 0.35235 0.35817 0.41506 0.41607 0.41769 0.41939 0.42631 0.43093 0.43481 0.45220 0.45562 0.45747 0.45861 0.45967 0.46176 0.46413 0.48496 0.51392 0.76530 0.84134 RFO step: Lambda=-2.91578026D-08. 1 2 3 0.00155561 0.00000121 0.00000000 0.00000072 0.00000002 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.40809 2.74496 1.90185 2.84350 2.78135 1.94296 2.59743 2.82573 2.79936 2.96819 2.90326 2.92730 2.09591 2.08734 2.68217 2.67808 2.67324 2.68121 2.92963 2.09426 2.09265 2.66636 2.07006 2.67240 2.06960 2.67157 2.06741 2.66668 2.07029 2.08702 2.10199 2.67303 2.07067 2.67039 2.07149 2.67008 2.07064 2.67536 2.07085 2.07079 2.07106 1.85501 1.86900 1.92487 1.96644 1.94486 2.21918 2.11522 1.79585 1.90705 1.93958 1.99149 1.86952 1.95448 2.20746 2.19967 1.87521 1.83118 1.94602 1.94374 1.89970 1.94038 1.90200 2.06658 2.13744 2.07723 2.10750 2.09038 2.08520 2.01414 1.91583 1.85628 1.88347 1.90714 1.88324 2.10521 2.08301 2.09493 2.09940 2.06605 2.11755 2.09974 2.09601 2.08695 2.09666 2.08579 2.10071 1.97842 1.83970 1.96108 1.88027 1.90916 1.89038 2.09658 2.09094 2.09565 2.09789 2.09043 2.09487 2.10134 2.08760 2.09423 2.10028 2.08887 2.09403 2.08622 2.09865 2.09828 2.08695 2.09872 2.09752 1.08792 3.14021 -1.08769 0.42226 2.54440 -1.57335 -1.72312 0.39903 2.56446 -0.42259 1.63096 -2.52353 1.69679 -2.53285 -0.40416 3.11138 0.01207 0.06498 -3.03434 0.25545 -1.82936 2.35863 -2.97481 1.22356 -0.87164 0.66151 -1.47087 2.77934 -2.37647 1.77433 -0.25865 2.91700 -0.26663 0.85323 -2.33041 -1.32027 1.77928 1.33024 -1.74389 -2.95381 0.25525 -0.82641 2.38265 -0.18737 2.97071 -2.13646 1.02161 1.95088 -1.17423 -3.06709 0.08364 0.00941 -3.12304 3.07173 -0.10355 -0.00200 3.10590 -3.12576 -0.00478 -0.00060 3.12038 3.12670 -0.02130 0.00138 3.13657 -1.42721 2.82747 0.77622 0.72239 -1.30611 2.92582 2.76584 0.73734 -1.31392 -0.00890 3.14035 3.12349 -0.01044 -0.00094 3.13775 -3.12130 0.01739 -0.00594 3.12888 -3.11402 0.02081 -0.00062 3.14153 -3.13575 0.00639 0.00089 -3.13282 3.13480 0.00109 0.00170 3.14151 -3.13698 0.00283 0.00650 3.14021 -3.12830 0.00541 -0.00092 -3.14073 3.14012 0.00031 0.00006 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00006 -0.00014 -0.00001 0.00007 0.00006 -0.00005 0.00025 -0.00027 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00005 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00009 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00043 0.00035 0.00037 0.00004 -0.00012 0.00006 0.00029 0.00013 0.00032 -0.00013 -0.00008 -0.00024 -0.00036 -0.00031 -0.00047 -0.00010 -0.00013 -0.00001 -0.00004 0.00017 0.00027 0.00024 0.00009 0.00019 0.00016 -0.00066 -0.00063 -0.00062 -0.00056 -0.00053 -0.00052 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00097 0.00111 0.00094 0.00109 0.00084 0.00099 -0.00058 -0.00067 -0.00059 -0.00069 -0.00041 -0.00051 0.00005 -0.00008 -0.00010 -0.00023 -0.00002 0.00000 0.00012 0.00014 -0.00006 -0.00013 0.00004 -0.00003 0.00006 0.00004 -0.00004 -0.00006 0.00006 0.00008 0.00010 0.00002 0.00004 0.00007 0.00001 0.00003 0.00006 0.00005 0.00002 0.00018 0.00015 -0.00002 -0.00001 0.00006 0.00006 -0.00008 -0.00004 -0.00009 -0.00006 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00006 -0.00012 0.00000 0.00006 0.00014 0.00004 0.00005 -0.00012 -0.00003 0.00000 0.00006 -0.00014 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00002 0.00013 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00014 -0.00014 -0.00016 -0.00004 0.00005 0.00000 0.00003 0.00004 0.00003 -0.00026 0.00000 0.00014 0.00005 -0.00006 0.00002 0.00009 -0.00016 -0.00005 0.00008 0.00010 -0.00005 0.00028 -0.00031 0.00001 -0.00001 0.00002 0.00000 0.00007 -0.00002 0.00002 -0.00002 -0.00008 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00008 0.00008 -0.00010 -0.00008 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00065 0.00060 0.00066 0.00004 -0.00022 0.00000 0.00040 0.00014 0.00037 -0.00011 -0.00004 -0.00025 -0.00046 -0.00040 -0.00061 0.00003 -0.00008 -0.00007 -0.00018 0.00013 0.00023 0.00018 0.00023 0.00033 0.00028 -0.00092 -0.00093 -0.00097 -0.00103 -0.00104 -0.00108 -0.00012 0.00000 -0.00006 0.00005 -0.00007 0.00005 0.00205 0.00233 0.00196 0.00225 0.00188 0.00217 -0.00090 -0.00095 -0.00095 -0.00100 -0.00072 -0.00077 0.00018 0.00007 -0.00011 -0.00022 -0.00016 -0.00015 0.00012 0.00012 0.00002 -0.00005 0.00007 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00013 0.00008 0.00021 0.00014 0.00009 0.00022 0.00012 0.00007 0.00020 0.00005 0.00001 0.00016 0.00012 -0.00003 -0.00006 0.00004 0.00001 -0.00007 -0.00006 -0.00008 -0.00007 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00005 0.00006 0.00006 0.00008 2.40815 2.74484 1.90186 2.84356 2.78149 1.94300 2.59748 2.82561 2.79933 2.96820 2.90332 2.92716 2.09591 2.08734 2.68214 2.67809 2.67328 2.68119 2.92975 2.09426 2.09268 2.66636 2.07004 2.67238 2.06960 2.67155 2.06745 2.66668 2.07030 2.08702 2.10200 2.67302 2.07066 2.67038 2.07148 2.67007 2.07064 2.67535 2.07085 2.07079 2.07105 1.85507 1.86887 1.92474 1.96628 1.94482 2.21923 2.11521 1.79589 1.90709 1.93961 1.99124 1.86952 1.95462 2.20751 2.19960 1.87523 1.83126 1.94586 1.94369 1.89978 1.94048 1.90195 2.06687 2.13714 2.07724 2.10748 2.09039 2.08519 2.01421 1.91582 1.85630 1.88345 1.90706 1.88327 2.10518 2.08302 2.09495 2.09940 2.06599 2.11761 2.09976 2.09601 2.08692 2.09665 2.08579 2.10072 1.97847 1.83978 1.96116 1.88017 1.90908 1.89035 2.09660 2.09094 2.09563 2.09788 2.09041 2.09489 2.10131 2.08761 2.09425 2.10029 2.08887 2.09402 2.08623 2.09865 2.09828 2.08695 2.09874 2.09750 1.08858 3.14081 -1.08703 0.42230 2.54418 -1.57334 -1.72271 0.39917 2.56483 -0.42269 1.63092 -2.52378 1.69633 -2.53325 -0.40477 3.11141 0.01199 0.06490 -3.03452 0.25559 -1.82913 2.35881 -2.97458 1.22388 -0.87136 0.66059 -1.47180 2.77837 -2.37750 1.77329 -0.25972 2.91688 -0.26664 0.85317 -2.33035 -1.32034 1.77933 1.33229 -1.74155 -2.95184 0.25750 -0.82453 2.38482 -0.18826 2.96976 -2.13741 1.02061 1.95016 -1.17500 -3.06691 0.08371 0.00930 -3.12326 3.07157 -0.10371 -0.00188 3.10602 -3.12574 -0.00483 -0.00054 3.12038 3.12670 -0.02130 0.00133 3.13651 -1.42708 2.82755 0.77643 0.72253 -1.30602 2.92604 2.76596 0.73741 -1.31372 -0.00885 3.14036 3.12365 -0.01032 -0.00097 3.13769 -3.12126 0.01740 -0.00601 3.12883 -3.11409 0.02074 -0.00063 3.14150 -3.13575 0.00637 0.00088 -3.13283 3.13483 0.00112 0.00168 3.14147 -3.13698 0.00281 0.00651 3.14023 -3.12830 0.00542 -0.00088 -3.14067 3.14018 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.007232 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.094062e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 15 39 5 7 22 6 7 10 6 8 9 23 24 11 13 12 14 15 25 26 16 27 17 28 18 29 19 30 31 32 20 33 21 34 20 35 21 36 37 38 1.2743 1.4526 1.0064 1.5047 1.4718 1.0282 1.3745 1.4953 1.4814 1.5707 1.5363 1.5491 1.1091 1.1046 1.4193 1.4172 1.4146 1.4188 1.5503 1.1082 1.1074 1.411 1.0954 1.4142 1.0952 1.4137 1.094 1.4111 1.0956 1.1044 1.1123 1.4145 1.0957 1.4131 1.0962 1.4129 1.0957 1.4157 1.0958 1.0958 1.096 -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 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 15 5 5 7 6 6 7 3 3 3 6 6 8 1 1 4 3 3 3 4 4 23 5 5 11 5 5 12 4 4 4 15 15 25 8 8 16 9 9 17 8 8 18 9 9 19 2 2 2 10 10 31 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 7 22 22 7 10 10 6 8 9 8 9 9 4 5 5 4 23 24 23 24 24 11 13 13 12 14 14 15 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 10 31 32 31 32 32 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 106.2843 107.0859 110.287 112.6687 111.4322 127.1496 121.193 102.8948 109.2659 111.1299 114.104 107.1154 111.9835 126.4781 126.0316 107.4417 104.9188 111.4987 111.3681 108.845 111.1755 108.9765 118.4064 122.4664 119.0165 120.7506 119.7698 119.4729 115.4019 109.769 106.3573 107.915 109.2712 107.9016 120.6194 119.3479 120.0306 120.2866 118.3757 121.3268 120.3064 120.0923 119.5733 120.1296 119.5072 120.3621 113.3552 105.407 112.3617 107.7318 109.3868 108.3109 120.1251 119.8018 120.0717 120.2001 119.7728 120.0269 120.3977 119.6107 119.9904 120.3372 119.6837 119.9791 119.5319 120.2439 120.2226 119.5734 120.2476 120.1789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 39 39 39 7 7 7 22 22 22 5 5 5 22 22 22 7 7 10 10 6 6 6 10 10 10 6 6 6 7 7 7 3 3 8 8 9 9 3 3 6 6 9 9 3 3 6 6 8 8 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 4 4 4 25 25 25 26 26 26 8 8 27 27 9 9 28 28 8 8 29 29 9 9 30 30 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 10 31 32 6 8 9 6 8 9 4 23 24 4 23 24 1 5 1 5 3 23 24 3 23 24 15 25 26 15 25 26 1 4 1 4 1 4 11 13 11 13 11 13 12 14 12 14 12 14 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 2 31 32 2 31 32 2 31 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 62.3333 179.921 -62.3201 24.1938 145.7836 -90.146 -98.7272 22.8625 146.9329 -24.2126 93.4469 -144.5879 97.2189 -145.1216 -23.1565 178.269 0.6915 3.7228 -173.8546 14.6365 -104.8146 135.1394 -170.4442 70.1047 -49.9413 37.9019 -84.2746 159.2444 -136.1618 101.6617 -14.8193 167.1317 -15.277 48.8863 -133.5224 -75.6461 101.9452 76.2172 -99.9173 -169.2406 14.6249 -47.3497 136.5157 -10.7353 170.2091 -122.4102 58.5342 111.7773 -67.2783 -175.7315 4.792 0.5392 -178.9373 175.9973 -5.9332 -0.1146 177.9549 -179.0929 -0.2739 -0.0344 178.7845 179.1467 -1.2202 0.079 179.7121 -81.7731 162.0023 44.474 41.3901 -74.8345 167.6371 158.4712 42.2466 -75.2818 -0.5102 179.9288 178.9627 -0.5983 -0.054 179.7797 -178.8375 0.9962 -0.3404 179.2718 -178.4199 1.1923 -0.0354 179.9962 -179.6653 0.3662 0.0507 -179.4973 179.6105 0.0625 0.0975 179.9952 -179.7357 0.162 0.3726 179.9207 -179.2382 0.3099 -0.0529 -179.9507 179.9154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,10,15,7,8,9,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,21.1/rA:39O1ONNCC3CC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3s4;s5;s5;s4;s8;s9;s8;s9;s2s10;s11;s12;s13;s14;s16s18;s17s19;s3;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876576 0.000000 3.617744 5.492325 0.000000 2.311974 3.263199 2.371933 0.000000 2.506246 4.897237 1.513510 2.390380 0.000000 1.217427 3.391327 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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|38 H 1S|2S|39 H 1S|2S 1.13237 0.85930 0.95900 0.86433 1.21955 1.13518 1.07898 0.42104 0.39193 0.21122 1.13228 0.85957 0.94073 0.89120 1.13927 1.30509 1.02037 0.35930 0.52021 0.27758 1.15946 0.83077 0.83712 0.81645 0.90790 1.14458 0.96134 0.11346 0.38718 0.22311 1.15924 0.83099 0.82285 0.70205 1.02870 1.08471 0.95397 0.21372 0.29535 0.06944 1.17431 0.81361 0.71729 0.71889 0.89775 0.90358 0.78212 0.03759 0.10036 -0.01182 1.17449 0.81385 0.78455 0.27848 0.84982 0.79483 0.86381 0.08907 0.12667 0.03269 1.17441 0.81423 0.74226 0.64351 0.83735 0.92286 0.82507 0.12885 0.20383 0.09462 1.17435 0.81380 0.75200 0.40223 0.88607 0.84362 0.87623 -0.15944 0.00401 -0.00026 1.17437 0.81376 0.75378 0.39211 0.78467 0.88448 0.93301 0.21855 -0.17309 -0.21838 1.17434 0.81423 0.73712 0.63196 0.80291 0.88015 0.95198 0.07709 0.13412 0.18808 1.17434 0.81397 0.75100 0.54003 0.92401 0.84157 0.86923 0.01930 0.21180 0.24756 1.17435 0.81400 0.75145 0.54613 0.76311 0.91609 0.95278 0.23700 0.00846 0.24942 1.17434 0.81396 0.75058 0.57143 0.94945 0.82413 0.86093 0.09382 0.19403 0.18907 1.17434 0.81397 0.75133 0.55547 0.76219 0.94012 0.93230 0.21681 0.08355 0.14305 1.17439 0.81428 0.74817 0.58488 0.92898 0.93205 0.73655 0.16439 0.17162 0.05520 1.17438 0.81409 0.75452 0.51983 0.93630 0.83049 0.85647 0.08323 0.15113 0.11643 1.17438 0.81410 0.75454 0.51619 0.76258 0.92924 0.93104 0.23933 0.08050 0.02650 1.17438 0.81407 0.75488 0.52040 0.92398 0.83237 0.86540 -0.02850 0.20072 0.18400 1.17438 0.81409 0.75508 0.51840 0.76069 0.92042 0.94197 0.24097 -0.01505 0.13188 1.17439 0.81412 0.75560 0.52725 0.94343 0.82512 0.85203 0.13089 0.13077 0.09118 1.17439 0.81413 0.75552 0.52562 0.76366 0.93756 0.91980 0.23998 0.13712 -0.01993 0.50121 0.20426 0.51145 0.24960 0.51341 0.25920 0.50142 0.23752 0.51101 0.29092 0.51747 0.22113 0.51312 0.20580 0.51165 0.20464 0.51290 0.21772 0.51533 0.26943 0.51519 0.28185 0.51930 0.25074 0.52016 0.25163 0.51902 0.24958 0.51933 0.25073 0.51929 0.24753 0.51975 0.24918 0.46722 0.15929 -1.4577 -0.2187 4.2008 4.4519 -124.1963 -118.1093 -118.7639 4.7660 13.1334 -7.7343 -3.8398 2.2472 1.5926 4.7660 13.1334 -7.7343 -107.3597 41.2088 3.1262 -6.0760 6.7534 50.7599 -21.7364 6.9879 10.9388 -43.4985 -3881.9369 -2585.7634 -1070.4179 248.3696 201.8479 207.5582 -42.5849 2.0934 -57.4253 -1199.6146 -906.4680 -592.8273 -71.9124 62.5296 97.5924 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,10,15,7,8,9,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,21.1/rA:39O1ONNCC3CC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3s4;s5;s5;s4;s8;s9;s8;s9;s2s10;s11;s12;s13;s14;s16s18;s17s19;s3;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706677 0.000000 3.635283 5.495717 0.000000 2.365530 3.268734 2.352755 0.000000 2.538840 4.875347 1.504713 2.377093 0.000000 1.274304 3.320002 2.405437 1.374502 1.570701 0.000000 3.607317 4.732273 1.471829 1.495313 2.394120 2.372180 0.000000 3.133227 5.739542 2.479925 3.609936 1.536337 2.607383 3.664772 0.000000 3.194434 5.379075 2.518777 3.265198 1.549059 2.509741 3.210170 2.557671 0.000000 3.031549 2.509741 3.763009 1.481358 3.829470 2.557910 2.593236 5.001365 4.569755 0.000000 4.456795 7.097595 3.172500 4.827577 2.539600 3.907800 4.574383 1.419341 2.997330 6.276231 0.000000 4.485333 6.391154 2.831605 3.981798 2.577128 3.628468 3.447605 3.591762 1.414618 5.226361 3.653928 0.000000 3.096999 5.565985 3.440405 3.994400 2.589647 2.966960 4.376231 1.417181 3.776537 5.169225 2.444238 4.939459 0.000000 3.157969 5.299947 3.835484 4.050487 2.568115 3.035725 4.391226 3.192523 1.418834 5.152588 3.615912 2.447300 4.149194 0.000000 3.030939 1.452568 4.863148 2.562828 4.534534 3.098283 3.835719 5.703243 4.926797 1.550291 6.991854 5.679283 5.834377 5.106311 0.000000 5.441442 8.103563 4.419111 6.026272 3.847544 5.063235 5.824753 2.458744 4.364806 7.431872 1.410977 5.015447 2.825552 4.787833 8.155481 0.000000 5.455664 7.201762 4.241679 5.169637 3.878144 4.785618 4.729640 4.781464 2.453333 6.271748 4.666253 1.414171 6.117011 2.825941 6.479825 5.923248 0.000000 4.395862 6.802468 4.618095 5.384405 3.880734 4.378468 5.674020 2.455421 4.930746 6.526784 2.819130 6.016051 1.413733 5.198255 7.189063 2.442854 7.120657 0.000000 4.427091 6.251663 4.964660 5.219304 3.868854 4.350341 5.452046 4.486690 2.452438 6.207233 4.634326 2.823203 5.496405 1.411148 5.981509 5.730117 2.444573 6.442765 0.000000 5.421287 7.980277 5.022150 6.263324 4.377608 5.257774 6.295894 2.843841 5.175043 7.544219 2.448484 6.054263 2.452868 5.473462 8.245820 1.414509 7.045421 1.412948 6.551482 0.000000 5.436510 7.143853 5.133665 5.698017 4.387361 5.082424 5.597769 5.150917 2.838422 6.707660 5.088027 2.450959 6.355365 2.452308 6.617684 6.243733 1.413108 7.310063 1.415742 7.269348 0.000000 4.070800 5.964044 1.028170 2.899768 2.096217 2.934976 2.095200 2.462491 3.347813 4.225044 3.088466 3.717704 3.166954 4.597621 5.458703 4.107336 5.125811 4.170858 5.792132 4.566330 6.016183 0.000000 4.166194 5.061864 2.143106 2.130137 2.948949 2.995898 1.109109 4.375448 3.239644 2.944628 5.134214 3.108866 5.262322 4.400021 3.946800 6.470198 4.200543 6.575348 5.224941 7.098621 5.147615 2.957191 0.000000 4.382352 5.207885 2.138004 2.156223 3.302126 3.210853 1.104571 4.346818 4.269418 2.840859 5.228942 4.429387 4.878878 5.473512 4.300167 6.360765 5.712906 6.081226 6.551826 6.734616 6.659098 2.306300 1.801930 0.000000 3.356056 2.620420 4.244230 2.129118 4.352394 3.045642 3.191158 5.280317 5.337020 1.108236 6.616832 6.094114 5.172741 5.914693 2.165313 7.637604 7.224023 6.430603 7.070184 7.562260 7.659772 4.464556 3.776630 3.152327 0.000000 4.036034 3.416537 3.998887 2.084394 4.389185 3.374615 2.594284 5.677391 5.008077 1.107385 6.845703 5.386575 5.999700 5.738207 2.182409 8.059368 6.380541 7.357851 6.676689 8.287435 6.967005 4.495756 2.656172 2.621659 1.791356 0.000000 4.930330 7.496372 3.165211 5.039382 2.717851 4.245559 4.569452 2.176816 2.697764 6.514776 1.095428 2.956682 3.435503 3.443610 7.214524 2.176666 3.843013 3.914465 4.226811 3.441031 4.401428 3.292217 4.912125 5.288128 7.002844 6.953828 0.000000 4.946080 6.763394 2.397749 3.956187 2.751821 3.886055 3.033426 3.763872 2.161749 5.216215 3.775967 1.095185 5.112879 3.430446 5.930136 5.113902 2.193123 6.168134 3.918051 6.174692 3.451270 3.208702 2.670016 3.847120 6.028759 5.222447 3.052453 0.000000 2.470915 4.672496 3.647355 3.532871 2.814591 2.572927 4.231787 2.181757 4.089361 4.483845 3.439406 5.335943 1.094029 4.385748 5.081260 3.919256 6.531033 2.173066 5.778411 3.439556 6.721811 3.441921 5.166717 4.678766 4.354858 5.409883 4.344011 5.529051 0.000000 2.562003 4.807071 4.206795 4.080161 2.755576 2.858072 4.725190 3.092509 2.178192 5.081121 3.741678 3.438060 3.696397 1.095553 4.912739 4.745159 3.921477 4.704316 2.180470 5.160769 3.446582 4.837628 4.926123 5.757570 5.703679 5.841689 3.877017 4.329069 3.797920 0.000000 4.117293 2.045010 5.751829 3.454810 5.571170 4.166655 4.571268 6.769895 5.933808 2.160098 8.054955 6.567420 6.879707 6.127284 1.104405 9.226563 7.302751 8.222233 6.907186 9.305057 7.460685 6.328167 4.572511 4.870375 2.569073 2.375579 8.250958 6.758208 6.088754 5.969969 0.000000 3.061695 2.139307 4.759120 2.723170 4.316904 3.073205 3.829314 5.603729 4.358216 2.187577 6.778005 5.008843 5.957359 4.425650 1.112325 8.019942 5.635271 7.339840 5.121571 8.268928 5.688654 5.517722 3.697887 4.507337 3.079607 2.618694 6.862227 5.382104 5.353400 4.371356 1.796906 0.000000 6.452762 9.131055 5.175119 6.962439 4.712791 6.035730 6.627329 3.448632 5.015629 8.399410 2.174472 5.448453 3.921287 5.420077 9.129734 1.095750 6.196818 3.437701 6.170503 2.180552 6.530851 4.879238 7.183900 7.154766 8.651688 8.968699 2.503809 5.513579 5.014955 5.495281 10.199548 8.929444 0.000000 6.460251 8.087073 4.851071 5.917324 4.753148 5.700676 5.276805 5.660525 3.444011 6.970685 5.422644 2.177390 7.036611 3.922113 7.243881 6.636788 1.096184 8.008595 3.439702 7.842929 2.179169 5.702910 4.611438 6.160065 7.946632 6.930219 4.489780 2.528004 7.483620 5.017647 7.985820 6.387153 6.792611 0.000000 4.830191 6.990541 5.477594 5.955042 4.761494 4.993120 6.392677 3.444682 5.874423 6.934981 3.914801 7.022993 2.174877 6.053485 7.548154 3.437367 8.134845 1.095736 7.312550 2.178262 8.266528 4.977201 7.353613 6.711524 6.683453 7.824680 5.010077 7.181364 2.495164 5.429802 8.535983 7.819701 4.345737 9.048481 0.000000 4.864172 6.531354 5.947913 5.994196 4.740548 5.042678 6.397259 5.215503 3.443326 6.866584 5.375924 3.919046 6.059661 2.173435 6.435496 6.330680 3.438649 6.915107 1.095849 7.043108 2.180750 6.743474 6.199198 7.499686 7.696306 7.408893 5.068150 5.013842 6.288734 2.507603 7.331856 5.563387 6.752603 4.347049 7.702036 0.000000 6.421353 8.934558 6.074668 7.324153 5.473226 6.323635 7.353062 3.939651 6.236410 8.574653 3.442323 7.080061 3.445937 6.471177 9.271690 2.182454 8.016914 2.180819 7.483325 1.095816 8.202768 5.557393 8.170754 7.738805 8.532194 9.330048 4.347498 7.189511 4.343429 6.124218 10.324334 9.323316 2.515515 8.785700 2.512254 7.907263 0.000000 6.429357 7.992415 6.196420 6.723195 5.483299 6.138753 6.616010 6.209658 3.934377 7.656191 6.060034 3.445045 7.401806 3.444997 7.459539 7.140553 2.181346 8.305895 2.182983 8.198268 1.095955 7.082140 6.082342 7.664550 8.639620 7.868580 5.324755 4.361443 7.776832 4.352148 8.238554 6.468061 7.328990 2.513722 9.257448 2.514259 9.085796 0.000000 1.781969 1.006418 4.962608 2.961863 4.148895 2.628693 4.447465 4.877299 4.688332 2.683570 6.228271 5.830194 4.668899 4.541599 1.985616 7.188717 6.678706 5.888676 5.587381 7.048358 6.578066 5.407762 4.879551 5.038012 2.840182 3.723217 6.679231 6.264422 3.806338 3.946861 2.870105 2.392685 8.217406 7.629749 6.104957 5.865313 7.996953 7.470014 0.000000 0.3611030 0.2752648 0.1998335 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11952 LenP2D= 38570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.63D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.998763236222 -916.989309922056 0.009453314166 -917.228768048209 -0.239458126152 -917.220672240481 0.008095807728 -917.328408277320 -0.107736036839 -917.340704187511 -0.012295910190 -917.341277054208 -0.000572866697 -917.341647071395 -0.000370017186 -917.341653920992 -0.000006849597 -917.341635726224 0.000018194768 -917.341635438096 0.000000288128 -917.341636236499 -0.000000798403 -917.341636355348 -0.000000118849 -917.341636372978 -0.000000017630 -917.341636373792 -0.000000000815 -917.341636373790 0.000000000002 -917.341636373832 -0.000000000041 -917.341636373847 -0.000000000015 -917.341636374 18 9.134802994641e+02 -5.482260406899e+03 1.979025273263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73518035e-01 -8.60354179e-02 1.65271452e+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 8 8 7 7 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 0.012543718 -0.011531326 -0.075507804 -0.003082788 -0.004410204 -0.030380025 0.005767479 -0.009583745 -0.001733201 -0.007871652 0.007695710 0.012258006 0.006116572 -0.004030831 0.010979656 -0.003526590 0.000660257 0.078693950 -0.002271665 0.008903132 -0.002785000 0.006916659 -0.000747513 0.001503642 0.002200858 -0.003302118 -0.000161129 -0.003739095 -0.003676356 0.001775261 0.001617334 0.005603739 0.006931132 -0.000482030 -0.000462064 0.010330116 0.006645977 -0.008010373 -0.008679329 -0.000867967 -0.005540043 -0.008470857 0.008085165 -0.004225328 0.000753386 -0.007102994 0.003881890 0.005265047 0.000056681 0.006258488 0.005863263 -0.002103084 -0.005560986 -0.006849141 0.001035525 0.002292857 -0.009164763 -0.010537348 -0.002263516 -0.002820990 0.002071918 0.010612212 -0.003075218 -0.001396428 -0.000856182 -0.001206184 0.000367068 -0.006112901 -0.001791338 -0.001774360 0.003029716 -0.002539760 0.004931883 0.006613015 0.002334206 -0.004914126 0.003482256 -0.000074435 0.001001007 0.001992572 0.002051818 -0.000140338 -0.003984410 0.001126648 -0.000353554 0.000919857 0.001563957 -0.000083240 -0.000330429 -0.000176794 -0.002332692 0.002025846 0.005607434 -0.000592066 0.003095297 0.009118933 -0.003568373 0.002093067 0.002391185 0.000256566 0.003801049 0.003654518 -0.001011450 -0.002728347 -0.003246936 0.000556972 0.001248270 -0.004514130 -0.004780977 -0.000912693 -0.001351502 0.000994037 0.005177395 -0.001278559 0.001367398 -0.001117258 0.003604939 0.078693950 0.011533096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.355300585248 -917.355335815592 -0.000035230345 -917.355335551717 0.000000263875 -917.355336045983 -0.000000494266 -917.355336058402 -0.000000012418 -917.355336074557 -0.000000016155 -917.355336074907 -0.000000000350 -917.355336074864 0.000000000043 -917.355336074909 -0.000000000045 -917.355336075 9 9.127659132383e+02 -5.457643831853e+03 1.967095950754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753443 -18.724416 -14.050874 -14.013614 -10.012712 -9.982870 -9.969980 -9.949168 -9.940915 -9.924115 -9.917711 -9.910889 -9.910025 -9.909725 -9.908618 -9.908382 -9.906706 -9.906265 -9.905199 -9.902339 -9.901417 -0.968008 -0.906153 -0.898849 -0.831555 -0.781565 -0.774672 -0.719251 -0.692378 -0.679350 -0.674975 -0.672627 -0.654528 -0.600881 -0.588675 -0.554408 -0.546688 -0.542514 -0.522652 -0.498385 -0.485253 -0.475624 -0.460018 -0.449786 -0.440434 -0.430118 -0.420724 -0.413738 -0.408283 -0.396422 -0.395370 -0.384436 -0.379370 -0.375441 -0.374659 -0.369603 -0.357751 -0.353947 -0.347512 -0.333705 -0.326860 -0.320735 -0.313298 -0.306088 -0.298033 -0.296477 -0.266487 -0.241919 -0.233463 -0.229983 -0.225184 -0.221997 -0.218423 -0.200721 -0.191867 -0.053669 -0.047443 -0.041549 -0.034280 -0.025101 0.043937 0.054668 0.080045 0.083658 0.088575 0.093542 0.097705 0.099309 0.101030 0.111384 0.120708 0.129128 0.130247 0.132633 0.137127 0.140342 0.141380 0.150803 0.156417 0.160663 0.166011 0.166918 0.181976 0.183113 0.192913 0.198241 0.207060 0.211250 0.214300 0.225467 0.230223 0.236023 0.242087 0.248863 0.252455 0.265548 0.267952 0.271177 0.274059 0.277961 0.282596 0.286504 0.294217 0.308364 0.313081 0.327056 0.332361 0.341083 0.346750 0.348756 0.350128 0.353526 0.357717 0.360958 0.365453 0.366640 0.375491 0.384040 0.389972 0.391239 0.395485 0.398924 0.402231 0.407651 0.410674 0.428765 0.430361 0.435862 0.442241 0.454975 0.466361 0.475913 0.480227 0.494623 0.503853 0.507766 0.520339 0.540737 0.547849 0.566063 0.570643 0.580234 0.585951 0.603184 0.614764 0.617060 0.631980 0.636106 0.644335 0.653398 0.660871 0.673643 0.685200 0.701911 0.711138 0.723447 0.743124 0.754207 0.792946 0.798562 0.811313 0.841041 0.842663 0.855168 0.878432 0.894237 0.902205 0.907491 0.918074 0.923312 0.944531 0.951060 0.956425 0.973338 0.982119 1.004897 1.019489 1.021687 1.038034 1.055590 1.060861 1.073259 1.084677 1.086372 1.110462 1.120435 1.129651 1.143188 1.155902 1.196597 1.200137 1.208327 1.228328 1.278930 1.307407 1.326995 1.344521 1.392209 1.412992 1.495725 1.508078 1.527945 1.589102 1.698639 1.779879 22.290206 22.390158 22.474340 22.507089 22.512402 22.555514 22.557788 22.564204 22.591037 22.597484 22.647199 22.682195 22.684737 22.694542 22.748952 22.778514 22.786752 31.493290 31.550569 41.533470 41.586832 29.116892 29.118406 22.045117 22.047357 15.955625 15.958795 15.956590 15.958130 15.960091 15.954288 15.953894 15.955854 15.955546 15.955677 15.954250 15.954202 15.955685 15.956156 15.955730 15.954329 15.954184 2.307667 2.030779 2.513587 1.898400 1.557680 1.495872 1.620956 1.652294 1.602451 1.638707 1.614864 1.650451 1.591546 1.608374 1.414675 1.465504 1.499751 1.492972 1.537680 1.238839 1.207215 1.177628 1.221048 1.404491 1.541018 1.369815 1.371459 1.361482 1.389846 1.443274 1.366116 1.325298 1.324070 1.368874 1.234475 1.666093 1.556330 1.476939 1.436381 1.158367 1.058466 1.406975 1.379518 1.424696 1.474732 2.037398 1.878852 1.200244 1.378902 1.261661 1.836009 1.302429 2.113621 2.219388 1.642260 1.499471 1.388916 1.509119 1.817307 1.464989 1.355360 1.314772 1.860588 1.609853 1.398793 1.570313 1.263373 1.382281 1.366781 1.372993 1.162705 1.496767 1.184293 1.217643 1.152030 1.354453 1.528823 1.364533 1.602203 1.340770 1.408365 1.625390 1.595221 1.612154 1.637282 1.574725 1.138273 1.480060 1.078079 1.561354 1.617804 1.355487 1.479801 1.403377 1.776126 1.561612 1.388924 1.487554 1.435364 1.501864 1.550964 1.341532 1.507023 1.690810 1.562061 1.719837 1.952596 1.980987 2.144778 1.924531 1.596020 2.057410 1.878400 1.755889 1.941938 1.768769 1.708434 1.660369 1.857592 1.858308 1.780964 1.993938 1.905766 2.170116 1.970354 1.845826 2.009182 1.784130 2.244750 2.129919 2.230239 1.995637 2.032113 1.861474 2.470420 2.495842 2.137353 1.871480 1.719535 1.740862 2.019498 2.123981 2.121848 2.704266 2.922879 2.652913 2.276231 2.465449 2.207308 2.264607 2.062920 2.175927 2.320764 2.698992 2.804084 2.327447 2.532734 2.545528 2.518447 2.642296 2.662403 2.565274 2.765101 2.808808 2.560921 2.831717 2.896906 2.918001 2.922834 2.979965 2.915838 2.890130 2.935660 2.893227 2.918187 2.911506 2.963138 2.970444 2.858208 2.866779 3.099593 2.660338 2.763130 2.777540 2.697454 2.613163 2.658371 2.886488 2.753536 2.574749 2.690348 2.856680 2.732800 2.790016 3.071286 2.859350 2.853110 3.293815 3.690820 2.998928 3.337794 3.903446 4.876496 5.296504 57.408326 57.405825 57.405325 57.401580 57.396789 57.407814 57.408444 57.406434 57.403304 57.380457 57.400008 57.396843 57.402795 57.398926 57.400943 57.378912 57.385365 80.072914 80.070837 105.850571 105.841162 9.127659132383D+02 PT8221.900S 2018-04-14T21:45:10.000+02:00 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 38 39 O O N N 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 -0.272879 -0.445603 -0.381364 -0.161032 -0.133680 0.191753 -0.386998 0.407396 0.436748 -0.391983 -0.392804 -0.412774 -0.421738 -0.373117 -0.310527 -0.236866 -0.228400 -0.241720 -0.242822 -0.244768 -0.247843 0.294533 0.238945 0.227391 0.261058 0.198076 0.261405 0.281080 0.283707 0.269386 0.215235 0.202952 0.229961 0.228207 0.231399 0.229941 0.233187 0.231069 0.373490 0.00000 -9.98287 -9.96998 -9.94917 -9.94091 -9.92412 -9.91771 -9.91089 -9.91002 -9.90972 -9.90862 -9.90838 -9.90671 -9.90626 -9.90520 -9.90234 -9.90142 -0.96801 -0.90615 -0.89885 -0.83156 -0.78156 -0.77467 -0.71925 -0.69238 -0.67935 -0.67497 -0.67263 -0.65453 -0.60088 -0.58868 -0.55441 -0.54669 -0.54251 -0.52265 -0.49839 -0.48525 -0.47562 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5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 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 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 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 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 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|38 H 1S|2S|39 H 1S|2S 1.13246 0.85924 0.96049 0.89031 1.23357 1.12637 1.03489 0.44323 0.41152 0.22628 1.13233 0.85951 0.94323 0.90366 1.12139 1.25111 1.07373 0.32552 0.49198 0.34818 1.15940 0.83082 0.83394 0.80334 0.91851 1.13046 0.98263 0.11345 0.37373 0.22596 1.15923 0.83099 0.82453 0.69105 1.01089 1.10208 0.95910 0.17091 0.32294 0.06802 1.17436 0.81361 0.71779 0.71365 0.89058 0.89339 0.78179 0.04609 0.09316 -0.03638 1.17454 0.81390 0.78134 0.30787 0.85287 0.77633 0.85169 0.08955 0.14105 0.03020 1.17438 0.81423 0.74385 0.64008 0.83138 0.94483 0.82598 0.12126 0.21183 0.09244 1.17438 0.81385 0.74989 0.43352 0.87696 0.88663 0.82356 -0.13630 -0.11158 0.10903 1.17440 0.81379 0.75115 0.43285 0.78308 0.87025 0.92789 0.22612 -0.15316 -0.22498 1.17434 0.81423 0.73790 0.62018 0.78821 0.90862 0.93743 0.08792 0.17150 0.12425 1.17438 0.81398 0.75259 0.55636 0.91616 0.89916 0.79882 0.01023 0.21058 0.23838 1.17438 0.81402 0.75051 0.56219 0.75987 0.91085 0.94633 0.24005 0.00455 0.24215 1.17438 0.81398 0.75172 0.57555 0.93914 0.87999 0.79494 0.08897 0.18452 0.19021 1.17437 0.81399 0.75168 0.56807 0.75685 0.92698 0.93238 0.21440 0.06694 0.16494 1.17440 0.81429 0.74194 0.60467 0.91154 0.91872 0.75585 0.15798 0.16810 0.06321 1.17441 0.81412 0.75430 0.53212 0.92837 0.88358 0.79436 0.08385 0.08577 0.18120 1.17441 0.81413 0.75354 0.53294 0.76033 0.91742 0.92702 0.24352 0.06687 0.04330 1.17441 0.81412 0.75436 0.53250 0.91204 0.89232 0.80112 -0.02476 0.15535 0.22836 1.17441 0.81412 0.75504 0.53313 0.75775 0.91066 0.93604 0.24137 -0.00234 0.11375 1.17443 0.81415 0.75570 0.54096 0.93497 0.87296 0.79248 0.12701 0.04745 0.18309 1.17443 0.81416 0.75538 0.53916 0.75961 0.92990 0.91146 0.24270 0.13973 -0.02319 0.49861 0.20149 0.51406 0.23970 0.51544 0.24940 0.50800 0.23754 0.51301 0.28969 0.51483 0.22743 0.51116 0.20407 0.51390 0.22662 0.51145 0.21723 0.51549 0.27128 0.51171 0.29497 0.51591 0.25690 0.51637 0.25850 0.51579 0.25581 0.51580 0.25696 0.51576 0.25401 0.51593 0.25616 0.46093 0.16745 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 O O N N 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 -0.318367 -0.450645 -0.372239 -0.139741 -0.088016 0.180657 -0.400253 0.380055 0.398593 -0.364582 -0.370655 -0.404891 -0.393412 -0.370612 -0.310703 -0.232082 -0.233476 -0.239813 -0.233929 -0.243186 -0.243350 0.299894 0.246246 0.235154 0.254453 0.197305 0.257740 0.284774 0.259479 0.271322 0.213235 0.193324 0.227185 0.225134 0.228396 0.227237 0.230234 0.227909 0.371624 0.00000 -5.09564872e-01 1.79927780e-01 1.91888880e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2952 0.4573 4.8773 5.0670 -120.6913 -117.5856 -123.5545 7.1544 15.5411 -10.1450 -0.0808 3.0248 -2.9440 7.1544 15.5411 -10.1450 -84.9124 49.2618 15.3398 -22.8639 11.2403 42.5203 -16.2153 16.8253 16.6492 -45.8191 -3720.8664 -2772.6430 -1056.4205 175.1987 173.7158 241.3896 -130.8949 -4.3353 -154.7860 -1228.7143 -936.0493 -634.4136 -108.8565 81.1674 100.9097 0 -917.3553361 5.675E-9 1.508E-5 -0.0600754,2.2488785,-2.1888031,5.3191032,11.5544554,-7.5425805 C01 [X(C17H18N2O2)] -0.5095649 0.1799278 1.9188888 @ 0.000007281 -0.000001070 -0.000059176 0.000008534 0.000006094 0.000017198 -0.000023725 0.000040734 0.000024248 0.000014245 -0.000020543 0.000036934 0.000022127 -0.000002151 -0.000013737 -0.000032141 0.000028618 0.000041288 0.000037327 -0.000045782 -0.000049494 -0.000035879 0.000025398 0.000007836 -0.000007823 -0.000023312 -0.000020707 -0.000003680 0.000004706 -0.000002458 -0.000001850 -0.000003116 -0.000006932 0.000012255 0.000028080 0.000013337 0.000006136 0.000001517 0.000000426 -0.000001089 -0.000006691 0.000015121 0.000009670 0.000009859 -0.000024072 0.000004743 -0.000010662 -0.000004039 -0.000004396 -0.000009174 -0.000000684 -0.000001920 0.000004761 0.000000295 -0.000001029 0.000009467 0.000008666 0.000008266 -0.000002280 0.000006222 -0.000004989 -0.000009019 -0.000003532 0.000001707 -0.000017681 -0.000002320 -0.000007450 0.000011228 0.000007831 0.000004072 0.000006240 0.000007462 -0.000001554 0.000004062 -0.000005694 0.000006538 0.000004718 0.000004321 -0.000001532 -0.000012392 0.000004959 -0.000009589 -0.000002986 -0.000004590 0.000009929 -0.000006106 0.000003214 -0.000000121 -0.000000178 0.000000835 0.000002639 0.000001602 0.000000887 -0.000002090 -0.000004258 -0.000004952 0.000000550 -0.000006658 -0.000000535 -0.000002627 -0.000003040 -0.000001503 0.000003284 -0.000001007 0.000001222 -0.000003313 0.000001813 0.000004286 0.000003964 -0.000002514 0.000002735 -0.000006901 -0.000002960 -0.000000220 -0.000009567 0.000004685 -0.000004678 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,10,15,7,8,9,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,21.1/rA:39O1ONNCC3CC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3s4;s5;s5;s4;s8;s9;s8;s9;s2s10;s11;s12;s13;s14;s16s18;s17s19;s3;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000288096 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,10,15,7,8,9,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,21.1/rA:39O1ONNCC3CC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3s4;s5;s5;s4;s8;s9;s8;s9;s2s10;s11;s12;s13;s14;s16s18;s17s19;s3;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10029.inp" -scrdir="/scratch/" chk=000288096-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 000288096 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 16 16 14 14 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 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 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 (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| 0.000150 0.000045 0.095699 0.026665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.436983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.4266472177 246 576 246 75 75 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 39 39 39 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,10,15,7,8,9,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,21.1/rA:39O1ONNCC3CC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3s4;s5;s5;s4;s8;s9;s8;s9;s2s10;s11;s12;s13;s14;s16s18;s17s19;s3;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706677 0.000000 3.635283 5.495717 0.000000 2.365530 3.268734 2.352755 0.000000 2.538840 4.875347 1.504713 2.377092 0.000000 1.274305 3.320002 2.405436 1.374502 1.570700 0.000000 3.607317 4.732273 1.471829 1.495313 2.394119 2.372179 0.000000 3.133228 5.739542 2.479925 3.609936 1.536338 2.607383 3.664772 0.000000 3.194434 5.379075 2.518777 3.265198 1.549059 2.509740 3.210170 2.557670 0.000000 3.031549 2.509740 3.763010 1.481359 3.829470 2.557911 2.593237 5.001366 4.569756 0.000000 4.456794 7.097595 3.172500 4.827576 2.539600 3.907800 4.574382 1.419340 2.997330 6.276231 0.000000 4.485333 6.391154 2.831605 3.981797 2.577128 3.628467 3.447604 3.591762 1.414618 5.226361 3.653928 0.000000 3.097000 5.565985 3.440404 3.994400 2.589647 2.966960 4.376231 1.417181 3.776536 5.169225 2.444237 4.939459 0.000000 3.157969 5.299948 3.835484 4.050486 2.568116 3.035725 4.391225 3.192523 1.418833 5.152589 3.615912 2.447300 4.149194 0.000000 3.030939 1.452567 4.863149 2.562829 4.534535 3.098284 3.835720 5.703243 4.926798 1.550291 6.991854 5.679283 5.834377 5.106312 0.000000 5.441442 8.103563 4.419111 6.026272 3.847545 5.063235 5.824753 2.458744 4.364806 7.431873 1.410977 5.015447 2.825552 4.787833 8.155481 0.000000 5.455664 7.201762 4.241679 5.169637 3.878144 4.785618 4.729639 4.781464 2.453333 6.271748 4.666253 1.414170 6.117010 2.825940 6.479826 5.923247 0.000000 4.395862 6.802468 4.618094 5.384404 3.880734 4.378467 5.674019 2.455420 4.930745 6.526784 2.819129 6.016051 1.413733 5.198255 7.189063 2.442853 7.120656 0.000000 4.427091 6.251664 4.964661 5.219304 3.868854 4.350341 5.452046 4.486690 2.452438 6.207234 4.634327 2.823203 5.496405 1.411148 5.981509 5.730117 2.444574 6.442765 0.000000 5.421287 7.980278 5.022150 6.263325 4.377609 5.257774 6.295894 2.843841 5.175043 7.544220 2.448483 6.054264 2.452868 5.473463 8.245820 1.414509 7.045420 1.412948 6.551482 0.000000 5.436510 7.143853 5.133665 5.698017 4.387362 5.082424 5.597768 5.150917 2.838423 6.707661 5.088027 2.450959 6.355365 2.452308 6.617685 6.243734 1.413108 7.310062 1.415742 7.269348 0.000000 4.070800 5.964044 1.028169 2.899767 2.096216 2.934975 2.095200 2.462492 3.347813 4.225044 3.088467 3.717704 3.166953 4.597622 5.458703 4.107336 5.125811 4.170857 5.792132 4.566331 6.016184 0.000000 4.166194 5.061864 2.143106 2.130137 2.948948 2.995897 1.109109 4.375449 3.239644 2.944628 5.134214 3.108866 5.262322 4.400020 3.946800 6.470198 4.200542 6.575348 5.224941 7.098621 5.147615 2.957191 0.000000 4.382352 5.207885 2.138004 2.156223 3.302126 3.210853 1.104572 4.346819 4.269418 2.840860 5.228942 4.429387 4.878878 5.473512 4.300168 6.360766 5.712905 6.081226 6.551827 6.734616 6.659099 2.306300 1.801930 0.000000 3.356056 2.620420 4.244230 2.129118 4.352393 3.045642 3.191158 5.280317 5.337020 1.108236 6.616831 6.094114 5.172741 5.914694 2.165313 7.637604 7.224023 6.430603 7.070185 7.562260 7.659772 4.464556 3.776630 3.152327 0.000000 4.036033 3.416536 3.998887 2.084394 4.389184 3.374615 2.594284 5.677391 5.008077 1.107384 6.845703 5.386575 5.999699 5.738206 2.182409 8.059368 6.380541 7.357851 6.676689 8.287435 6.967005 4.495755 2.656172 2.621659 1.791356 0.000000 4.930330 7.496373 3.165210 5.039381 2.717851 4.245559 4.569451 2.176816 2.697764 6.514777 1.095428 2.956683 3.435503 3.443610 7.214525 2.176666 3.843013 3.914464 4.226811 3.441030 4.401429 3.292217 4.912125 5.288128 7.002844 6.953828 0.000000 4.946080 6.763394 2.397749 3.956186 2.751820 3.886054 3.033425 3.763872 2.161749 5.216215 3.775967 1.095185 5.112878 3.430445 5.930137 5.113903 2.193122 6.168133 3.918051 6.174692 3.451271 3.208702 2.670016 3.847119 6.028759 5.222446 3.052453 0.000000 2.470914 4.672496 3.647355 3.532871 2.814591 2.572927 4.231787 2.181757 4.089360 4.483845 3.439406 5.335943 1.094029 4.385748 5.081260 3.919256 6.531032 2.173066 5.778411 3.439556 6.721811 3.441921 5.166717 4.678767 4.354858 5.409883 4.344011 5.529050 0.000000 2.562004 4.807072 4.206795 4.080161 2.755577 2.858072 4.725190 3.092509 2.178192 5.081122 3.741678 3.438060 3.696397 1.095553 4.912740 4.745159 3.921478 4.704315 2.180471 5.160769 3.446582 4.837629 4.926124 5.757570 5.703679 5.841689 3.877017 4.329069 3.797919 0.000000 4.117293 2.045010 5.751830 3.454811 5.571170 4.166655 4.571268 6.769896 5.933808 2.160097 8.054955 6.567420 6.879708 6.127284 1.104405 9.226563 7.302751 8.222233 6.907186 9.305058 7.460685 6.328167 4.572511 4.870375 2.569074 2.375579 8.250958 6.758207 6.088754 5.969970 0.000000 3.061695 2.139306 4.759120 2.723170 4.316903 3.073205 3.829313 5.603729 4.358216 2.187577 6.778004 5.008843 5.957358 4.425649 1.112325 8.019941 5.635271 7.339839 5.121571 8.268927 5.688654 5.517721 3.697886 4.507337 3.079608 2.618695 6.862226 5.382103 5.353399 4.371356 1.796907 0.000000 6.452762 9.131054 5.175118 6.962439 4.712791 6.035729 6.627328 3.448631 5.015628 8.399410 2.174472 5.448453 3.921286 5.420077 9.129734 1.095750 6.196817 3.437700 6.170503 2.180552 6.530851 4.879237 7.183900 7.154766 8.651687 8.968698 2.503808 5.513579 5.014955 5.495281 10.199547 8.929444 0.000000 6.460251 8.087073 4.851072 5.917324 4.753148 5.700676 5.276805 5.660526 3.444012 6.970686 5.422645 2.177391 7.036611 3.922113 7.243882 6.636789 1.096184 8.008595 3.439702 7.842929 2.179170 5.702910 4.611438 6.160065 7.946632 6.930220 4.489781 2.528005 7.483620 5.017648 7.985820 6.387153 6.792611 0.000000 4.830191 6.990541 5.477594 5.955042 4.761494 4.993120 6.392677 3.444682 5.874422 6.934981 3.914801 7.022993 2.174878 6.053485 7.548154 3.437367 8.134845 1.095737 7.312550 2.178263 8.266528 4.977201 7.353613 6.711525 6.683453 7.824679 5.010077 7.181364 2.495164 5.429802 8.535983 7.819701 4.345737 9.048482 0.000000 4.864173 6.531355 5.947914 5.994197 4.740549 5.042679 6.397260 5.215504 3.443327 6.866585 5.375925 3.919047 6.059662 2.173436 6.435497 6.330681 3.438650 6.915107 1.095850 7.043108 2.180750 6.743475 6.199198 7.499687 7.696307 7.408893 5.068151 5.013842 6.288735 2.507603 7.331856 5.563387 6.752603 4.347049 7.702037 0.000000 6.421354 8.934559 6.074668 7.324153 5.473227 6.323635 7.353062 3.939652 6.236410 8.574654 3.442324 7.080062 3.445937 6.471178 9.271691 2.182455 8.016915 2.180820 7.483325 1.095816 8.202769 5.557394 8.170755 7.738806 8.532194 9.330048 4.347498 7.189511 4.343429 6.124218 10.324335 9.323315 2.515515 8.785702 2.512255 7.907263 0.000000 6.429357 7.992415 6.196420 6.723195 5.483299 6.138753 6.616009 6.209658 3.934378 7.656191 6.060034 3.445045 7.401806 3.444996 7.459539 7.140554 2.181347 8.305894 2.182983 8.198268 1.095955 7.082140 6.082342 7.664550 8.639621 7.868580 5.324755 4.361444 7.776832 4.352148 8.238554 6.468060 7.328990 2.513723 9.257448 2.514259 9.085796 0.000000 1.781969 1.006418 4.962608 2.961863 4.148895 2.628694 4.447465 4.877299 4.688332 2.683569 6.228271 5.830194 4.668899 4.541600 1.985615 7.188718 6.678707 5.888676 5.587382 7.048358 6.578067 5.407763 4.879551 5.038012 2.840182 3.723216 6.679232 6.264422 3.806338 3.946862 2.870106 2.392685 8.217406 7.629750 6.104957 5.865314 7.996954 7.470014 0.000000 C17H18N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,11,13,12,14,10,15,7,8,9,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,21.1/rA:39O1ONNCC3CC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3s4;s5;s5;s4;s8;s9;s8;s9;s2s10;s11;s12;s13;s14;s16s18;s17s19;s3;s7;s7;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611030 0.2752648 0.1998335 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= 13203 NPrTT= 67656 LenC2= 11952 LenP2D= 38570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.63D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -917.021858286810 -916.953093117421 0.068765169389 -917.230362888903 -0.277269771482 -917.236070808877 -0.005707919974 -917.329986090723 -0.093915281846 -917.354092718552 -0.024106627829 -917.354861063363 -0.000768344811 -917.355387470346 -0.000526406983 -917.355401028657 -0.000013558311 -917.355403962609 -0.000002933953 -917.355403746450 0.000000216160 -917.355404640002 -0.000000893552 -917.355404787058 -0.000000147057 -917.355404851704 -0.000000064646 -917.355404857338 -0.000000005634 -917.355404857515 -0.000000000177 -917.355404857549 -0.000000000034 -917.355404857595 -0.000000000047 -917.355404858 18 9.127655451662e+02 -5.457643705900e+03 1.967096108658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063766. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.64D+02 7.48D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.06D+02 1.70D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.15D-01 5.01D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.39D-04 8.48D-04. 87 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.95D-08 1.66D-05. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.14D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.28D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.804 3.229 214.507 7.592 10.468 165.478 319.730 -5.336 388.930 14.264 48.294 349.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4092.100S 2018-04-14T22:02:32.000+02:00 -18.75344 -18.72442 -14.05086 -14.01362 -10.01270 -9.98287 -9.96998 -9.94917 -9.94092 -9.92412 -9.91772 -9.91088 -9.91003 -9.90972 -9.90862 -9.90838 -9.90671 -9.90627 -9.90520 -9.90235 -9.90143 -0.96800 -0.90615 -0.89885 -0.83155 -0.78156 -0.77468 -0.71925 -0.69238 -0.67935 -0.67497 -0.67263 -0.65452 -0.60088 -0.58867 -0.55441 -0.54669 -0.54251 -0.52265 -0.49838 -0.48525 -0.47563 -0.46002 -0.44979 -0.44043 -0.43012 -0.42072 -0.41374 -0.40828 -0.39642 -0.39537 -0.38444 -0.37937 -0.37544 -0.37466 -0.36960 -0.35775 -0.35394 -0.34751 -0.33370 -0.32686 -0.32074 -0.31330 -0.30609 -0.29803 -0.29648 -0.26649 -0.24192 -0.23346 -0.22998 -0.22518 -0.22199 -0.21842 -0.20072 -0.19187 -0.05367 -0.04744 -0.04155 -0.03428 -0.02510 0.04393 0.05467 0.08004 0.08365 0.08857 0.09354 0.09770 0.09929 0.10102 0.11137 0.12071 0.12913 0.13024 0.13262 0.13713 0.14034 0.14137 0.15079 0.15641 0.16066 0.16601 0.16691 0.18197 0.18310 0.19290 0.19822 0.20706 0.21124 0.21428 0.22545 0.23020 0.23603 0.24207 0.24885 0.25244 0.26556 0.26792 0.27115 0.27406 0.27794 0.28256 0.28650 0.29422 0.30835 0.31306 0.32705 0.33235 0.34108 0.34673 0.34876 0.35012 0.35351 0.35771 0.36096 0.36544 0.36664 0.37549 0.38404 0.38997 0.39125 0.39547 0.39890 0.40222 0.40764 0.41067 0.42877 0.43039 0.43587 0.44220 0.45499 0.46636 0.47591 0.48023 0.49466 0.50386 0.50775 0.52034 0.54072 0.54785 0.56608 0.57063 0.58025 0.58595 0.60319 0.61478 0.61708 0.63198 0.63612 0.64437 0.65340 0.66086 0.67370 0.68522 0.70191 0.71114 0.72344 0.74312 0.75423 0.79296 0.79856 0.81131 0.84101 0.84264 0.85517 0.87843 0.89419 0.90219 0.90747 0.91807 0.92331 0.94451 0.95104 0.95644 0.97333 0.98210 1.00491 1.01947 1.02169 1.03804 1.05558 1.06085 1.07323 1.08468 1.08637 1.11045 1.12043 1.12965 1.14318 1.15588 1.19658 1.20013 1.20831 1.22835 1.27892 1.30740 1.32698 1.34453 1.39221 1.41300 1.49573 1.50809 1.52794 1.58912 1.69863 1.77986 22.29020 22.39016 22.47433 22.50710 22.51240 22.55551 22.55779 22.56420 22.59104 22.59748 22.64720 22.68219 22.68473 22.69454 22.74895 22.77851 22.78675 31.49330 31.55057 41.53347 41.58683 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 O O N N 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 -0.318324 -0.450619 -0.372112 -0.139758 -0.088584 0.180812 -0.400349 0.380179 0.398619 -0.364693 -0.370751 -0.404774 -0.393333 -0.370570 -0.310812 -0.232103 -0.233477 -0.239743 -0.233908 -0.243195 -0.243332 0.299914 0.246291 0.235189 0.254491 0.197337 0.257752 0.284772 0.259453 0.271279 0.213256 0.193382 0.227187 0.225144 0.228375 0.227238 0.230241 0.227904 0.371625 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 O O N N C C C C C C C C C C C C C C C C C -0.318324 -0.078994 -0.072199 -0.139758 -0.088584 0.180812 0.081130 0.380179 0.398619 0.087134 -0.112999 -0.120002 -0.133880 -0.099290 0.095826 -0.004916 -0.008334 -0.011367 -0.006670 -0.012954 -0.015428 0.00000 -5.22655537e-01 2.84080551e-01 1.90270447e+00 2.00803643e+02 3.22865895e+00 2.14507441e+02 7.59187171e+00 1.04684367e+01 1.65477751e+02 -0.0002 0.0007 0.0010 6.1171 10.8583 12.0441 19.4976 29.0419 45.7996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3765 28.9807 45.7767 52.5880 62.3496 94.0832 115.9467 149.2234 183.8645 210.2063 214.2597 231.8703 252.9601 280.0017 291.0168 311.3905 334.3084 386.3768 401.3408 406.8460 453.4937 466.2630 503.0090 537.7429 580.4397 615.2289 616.2547 631.0421 652.4357 692.1747 701.7887 706.5197 710.6159 716.8075 755.4288 769.1938 777.9431 841.2062 854.7296 856.9988 867.8803 903.2509 926.0580 932.8270 955.6132 980.2541 986.3532 989.3194 991.3185 994.1783 999.7238 1005.3238 1022.4785 1025.6731 1028.4111 1056.9216 1059.1122 1075.9815 1086.2899 1089.6705 1100.8594 1133.6758 1168.0519 1174.0265 1177.1414 1188.4160 1197.6077 1203.8016 1206.7492 1248.3829 1284.3179 1299.0559 1311.3937 1325.3695 1335.7285 1358.8490 1377.1895 1380.2013 1408.6721 1418.7316 1433.0024 1435.0778 1436.5406 1457.7502 1466.0802 1476.9072 1484.5840 1486.3696 1589.4425 1590.4293 1607.6640 1611.8273 1616.9572 2948.8965 2964.4168 2980.3873 3039.2493 3047.1914 3058.4786 3122.2277 3125.2567 3132.4234 3134.9467 3145.3274 3147.3751 3152.6972 3158.4954 3164.1215 3169.0638 3281.9193 3463.8850 3.8692 5.8500 3.8713 3.6048 4.7899 4.9384 3.2493 4.7320 4.0398 3.0873 4.2047 4.6461 5.1001 4.7799 4.1382 3.7728 3.7737 4.5543 2.8172 2.9432 2.8190 4.0311 3.6156 3.5719 4.0781 6.3622 6.3007 5.5223 4.5990 5.9840 2.0032 2.3857 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