Gaussian 09 GINC-KIMIK2065 CBGUSER 000250682 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:13,10,9,8,16,14,15,11,12,6,5,4,7,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NNCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s1;s2;s8;s7;s7;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31517.inp" -scrdir="/scratch/" chk=000250682.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250682 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 3 5 8 4 6 9 4 7 17 18 19 6 20 21 22 23 11 12 10 24 25 13 26 27 28 29 30 14 31 15 32 33 34 35 16 36 16 37 38 1.509 1.5016 1.504 1.4988 1.4987 1.5021 1.5534 1.519 1.1237 1.1116 1.1108 1.5401 1.1114 1.1125 1.1107 1.1118 1.4024 1.4032 1.5294 1.1113 1.1141 1.5292 1.1115 1.1134 1.0949 1.0949 1.0988 1.3981 1.0884 1.3967 1.0917 1.0991 1.0951 1.0948 1.3981 1.0883 1.3991 1.0884 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 4 4 7 2 2 2 3 3 18 1 1 1 6 6 20 2 2 2 5 5 22 3 3 11 1 1 1 10 10 24 2 2 2 13 13 26 8 8 8 28 28 29 7 7 14 7 7 15 9 9 9 33 33 34 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 8 8 6 9 9 4 7 17 7 17 17 3 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 11 12 12 10 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 16 36 36 16 37 37 15 38 38 109.3118 111.1838 110.3304 108.92 110.3715 111.6214 109.2249 110.9386 110.8813 107.7331 108.1311 109.8331 109.2673 113.0706 108.6336 109.638 108.7257 107.4035 110.3673 107.8777 112.5907 109.0586 109.5023 107.3316 109.0337 108.4627 112.9105 109.2112 109.8162 107.3325 119.4505 120.9488 119.5835 110.0731 112.771 108.3233 110.2122 108.8024 106.5102 110.13 112.9612 107.7863 110.1356 108.9916 106.6841 112.2348 110.8612 110.7927 107.8264 107.1697 107.7597 120.0883 120.2358 119.6758 120.1471 119.3266 120.5211 110.7985 112.1466 110.9706 107.1016 107.8022 107.824 120.1973 119.8192 119.9835 120.1622 119.8749 119.9629 119.8214 120.1009 120.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 1 1 1 20 20 20 21 21 21 3 3 12 12 3 3 11 11 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 31 31 7 7 32 32 11 11 36 36 12 12 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 7 17 4 7 17 6 20 21 6 20 21 10 24 25 10 24 25 3 18 19 3 18 19 5 22 23 5 22 23 13 26 27 13 26 27 2 18 19 2 18 19 2 18 19 11 12 11 12 11 12 2 22 23 2 22 23 2 22 23 14 31 14 31 15 32 15 32 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 58.6617 177.2696 -60.4015 -179.2899 -60.682 61.6469 -59.03 -178.0905 63.665 178.41 59.3495 -58.895 165.8601 -70.6133 47.0117 -72.6847 50.8419 168.4669 61.7852 -60.6164 -179.7404 -175.3416 62.2569 -56.8672 -61.3113 179.8628 61.0411 176.5685 57.7426 -61.0791 166.4987 -69.895 47.7095 -72.2201 51.3862 168.9908 -60.5117 63.9242 -178.9286 178.8999 -56.6643 60.483 60.2452 -175.3189 -58.1716 137.7785 -43.7355 -102.7162 75.7698 14.8422 -166.6718 60.3078 178.6653 -63.8892 178.6479 -62.9946 54.4509 -64.1768 54.1806 171.6261 178.4409 -1.4324 -0.066 -179.9393 -178.5375 2.2913 -0.0535 -179.2247 71.7842 -167.5707 -47.9755 -53.2214 67.4236 -172.9811 -169.6613 -49.0162 70.579 -47.7174 71.9006 -167.4414 -172.9523 -53.3342 67.3238 70.3312 -170.0507 -49.3928 0.0828 -179.9308 179.9568 -0.0568 0.1569 -179.8423 179.318 -0.6812 0.0202 179.9864 -179.9662 0.0 -0.1401 179.8938 179.8591 -0.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9138 LenP2D= 29843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.11D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00335 0.00377 0.00455 0.00517 0.00551 0.00725 0.00815 0.01350 0.01545 0.02070 0.02088 0.02101 0.02105 0.02113 0.02114 0.02119 0.02122 0.02265 0.02628 0.03893 0.03988 0.04214 0.04411 0.04704 0.05294 0.05370 0.05390 0.05446 0.05462 0.05567 0.05636 0.05677 0.05739 0.06121 0.06264 0.08274 0.08710 0.08948 0.09119 0.09330 0.09433 0.09493 0.10583 0.12864 0.12911 0.14114 0.15136 0.15611 0.15913 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16065 0.16110 0.16908 0.18074 0.19378 0.20271 0.21913 0.22000 0.22100 0.22490 0.23599 0.24865 0.26410 0.27550 0.28207 0.29480 0.29849 0.29989 0.31080 0.31495 0.31924 0.32120 0.32187 0.32288 0.32351 0.32415 0.32439 0.32456 0.32478 0.32494 0.32667 0.33260 0.33348 0.33812 0.34056 0.34235 0.34267 0.34300 0.34494 0.34655 0.34977 0.35001 0.35028 0.35063 0.35177 0.41639 0.41711 0.45292 0.45754 0.45937 0.47719 RFO step: Lambda=-9.48937624D-08. 1 2 3 0.00119664 0.00000103 0.00000000 0.00000073 0.00000011 0.00000011 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 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 2.82658 2.81044 2.81700 2.79502 2.79902 2.80675 2.93332 2.88604 2.11787 2.11770 2.08922 2.90020 2.08653 2.11695 2.08678 2.11829 2.67607 2.68123 2.91038 2.11866 2.08603 2.90948 2.12017 2.09236 2.08745 2.08912 2.08727 2.67229 2.07399 2.66786 2.07109 2.08681 2.08750 2.08896 2.67163 2.07133 2.67509 2.07157 2.07112 1.92720 1.95766 1.94372 1.90322 1.94961 1.98633 1.91173 1.96007 1.92816 1.89223 1.86889 1.90018 1.95092 1.95057 1.90421 1.88295 1.89278 1.88025 1.95377 1.89724 1.93554 1.89952 1.89161 1.88464 1.91976 1.91125 1.94292 1.89737 1.90580 1.88589 2.10297 2.10423 2.07429 1.97482 1.93510 1.87666 1.91388 1.89513 1.86415 1.97768 1.94325 1.86701 1.91090 1.89899 1.86140 1.96709 1.91877 1.92177 1.87351 1.88901 1.89157 2.10707 2.08366 2.09245 2.10456 2.06798 2.11034 1.92313 1.96008 1.92116 1.88959 1.89433 1.87369 2.09572 2.09273 2.09472 2.09825 2.09246 2.09248 2.08646 2.09767 2.09905 0.95199 3.05550 -1.10258 3.13108 -1.04860 1.07651 -0.98025 -3.07909 1.13475 3.11592 1.01708 -1.05227 2.91759 -1.20695 0.82497 -1.19566 0.96299 2.99491 1.04029 -1.07218 3.13355 -3.03227 1.13845 -0.93901 -1.02566 -3.10976 1.08916 3.06806 0.98396 -1.10031 2.95459 -1.16542 0.86194 -1.16398 0.99920 3.02656 -1.00485 1.14642 -3.10480 3.13404 -0.99787 1.03409 1.08643 -3.04549 -1.01352 2.41832 -0.78645 -1.75013 1.32828 0.27733 -2.92744 1.01653 3.10908 -1.12038 3.11404 -1.07659 0.97712 -1.12365 0.96890 3.02262 3.07896 -0.06714 -0.00052 3.13656 -3.08322 0.08446 -0.00378 -3.11929 1.18060 -3.01333 -0.93046 -0.98966 1.09959 -3.10072 -3.02057 -0.93131 1.15155 -0.92866 1.17937 -3.01729 -3.10939 -1.00136 1.08516 1.14565 -3.02950 -0.94298 0.00206 3.13851 -3.13500 0.00145 0.00656 -3.13570 3.12142 -0.02084 0.00068 3.13813 -3.13576 0.00169 -0.00496 3.14078 3.13730 -0.00015 -0.00004 0.00006 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00005 0.00002 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00029 -0.00046 -0.00044 -0.00027 -0.00043 -0.00042 0.00001 0.00001 0.00007 0.00007 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00007 0.00003 -0.00006 -0.00005 0.00004 -0.00004 0.00005 -0.00007 0.00014 0.00011 0.00006 0.00006 0.00011 -0.00001 -0.00001 -0.00011 -0.00002 -0.00007 -0.00010 -0.00011 0.00004 -0.00009 0.00005 0.00005 0.00000 -0.00001 0.00002 -0.00008 0.00001 0.00004 -0.00009 0.00006 0.00004 0.00006 0.00002 0.00005 0.00005 0.00001 0.00005 0.00006 0.00005 0.00005 0.00004 0.00002 0.00004 0.00004 -0.00001 0.00004 0.00011 -0.00004 0.00012 -0.00009 -0.00004 -0.00006 -0.00003 0.00020 -0.00004 -0.00003 0.00006 -0.00004 -0.00004 -0.00019 0.00000 0.00021 -0.00002 0.00004 -0.00010 -0.00002 0.00001 0.00010 0.00005 0.00001 -0.00024 0.00004 0.00002 0.00012 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00015 0.00020 -0.00012 0.00006 -0.00005 -0.00007 0.00003 0.00010 -0.00004 0.00003 0.00000 0.00007 -0.00008 -0.00006 -0.00001 0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00018 -0.00007 0.00015 0.00004 0.00010 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00025 0.00015 0.00023 0.00042 0.00032 -0.00007 -0.00006 -0.00015 -0.00020 -0.00019 -0.00027 -0.00236 -0.00209 -0.00211 -0.00226 -0.00199 -0.00201 -0.00007 0.00015 -0.00006 -0.00013 0.00010 -0.00012 0.00008 -0.00001 -0.00002 0.00002 -0.00007 -0.00008 0.00046 0.00050 0.00053 0.00043 0.00048 0.00050 -0.00004 -0.00018 -0.00003 -0.00007 -0.00021 -0.00006 -0.00012 -0.00026 -0.00011 0.00038 0.00044 0.00043 0.00049 0.00048 0.00054 0.00000 0.00007 0.00025 0.00002 0.00009 0.00027 0.00013 0.00021 0.00039 -0.00006 -0.00010 -0.00012 -0.00016 0.00002 0.00014 0.00008 0.00020 -0.00054 -0.00056 -0.00047 -0.00069 -0.00070 -0.00062 -0.00080 -0.00082 -0.00073 0.00002 -0.00010 -0.00009 0.00006 -0.00006 -0.00005 -0.00001 -0.00013 -0.00012 0.00005 0.00004 0.00009 0.00008 0.00003 0.00002 -0.00009 -0.00010 0.00005 -0.00008 0.00007 -0.00006 -0.00009 0.00004 -0.00009 0.00004 2.82651 2.81058 2.81711 2.79508 2.79908 2.80686 2.93331 2.88604 2.11775 2.11769 2.08915 2.90010 2.08642 2.11699 2.08669 2.11833 2.67612 2.68123 2.91037 2.11869 2.08596 2.90949 2.12021 2.09227 2.08751 2.08916 2.08734 2.67231 2.07404 2.66791 2.07110 2.08686 2.08756 2.08901 2.67168 2.07137 2.67511 2.07161 2.07116 1.92719 1.95770 1.94383 1.90318 1.94972 1.98624 1.91169 1.96002 1.92813 1.89243 1.86885 1.90015 1.95098 1.95054 1.90417 1.88276 1.89279 1.88046 1.95375 1.89727 1.93544 1.89950 1.89162 1.88475 1.91982 1.91126 1.94269 1.89741 1.90581 1.88601 2.10295 2.10427 2.07428 1.97483 1.93509 1.87651 1.91408 1.89501 1.86421 1.97762 1.94319 1.86704 1.91100 1.89895 1.86143 1.96709 1.91884 1.92169 1.87346 1.88900 1.89164 2.10709 2.08365 2.09244 2.10457 2.06797 2.11034 1.92295 1.96001 1.92130 1.88963 1.89444 1.87365 2.09571 2.09273 2.09473 2.09825 2.09245 2.09249 2.08645 2.09768 2.09904 0.95206 3.05575 -1.10242 3.13131 -1.04818 1.07683 -0.98033 -3.07915 1.13460 3.11572 1.01689 -1.05254 2.91523 -1.20904 0.82286 -1.19791 0.96100 2.99290 1.04021 -1.07203 3.13349 -3.03240 1.13854 -0.93912 -1.02557 -3.10976 1.08914 3.06808 0.98389 -1.10038 2.95505 -1.16492 0.86246 -1.16355 0.99968 3.02706 -1.00489 1.14624 -3.10483 3.13397 -0.99808 1.03403 1.08631 -3.04574 -1.01363 2.41871 -0.78601 -1.74970 1.32877 0.27781 -2.92691 1.01653 3.10915 -1.12013 3.11406 -1.07650 0.97739 -1.12352 0.96911 3.02300 3.07890 -0.06724 -0.00064 3.13641 -3.08319 0.08461 -0.00370 -3.11909 1.18007 -3.01389 -0.93093 -0.99034 1.09889 -3.10134 -3.02137 -0.93213 1.15082 -0.92865 1.17927 -3.01738 -3.10933 -1.00142 1.08511 1.14564 -3.02963 -0.94310 0.00211 3.13855 -3.13491 0.00153 0.00658 -3.13568 3.12133 -0.02093 0.00074 3.13806 -3.13570 0.00162 -0.00505 3.14082 3.13721 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.007179 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.491794e-07 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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 3 5 8 4 6 9 4 7 17 18 19 6 20 21 22 23 11 12 10 24 25 13 26 27 28 29 30 14 31 15 32 33 34 35 16 36 16 37 38 1.4958 1.4872 1.4907 1.4791 1.4812 1.4853 1.5522 1.5272 1.1207 1.1206 1.1056 1.5347 1.1041 1.1202 1.1043 1.1209 1.4161 1.4188 1.5401 1.1211 1.1039 1.5396 1.1219 1.1072 1.1046 1.1055 1.1045 1.4141 1.0975 1.4118 1.096 1.1043 1.1047 1.1054 1.4138 1.0961 1.4156 1.0962 1.096 -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 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 3 3 5 4 4 6 1 1 1 4 4 7 2 2 2 3 3 18 1 1 1 6 6 20 2 2 2 5 5 22 3 3 11 1 1 1 10 10 24 2 2 2 13 13 26 8 8 8 28 28 29 7 7 14 7 7 15 9 9 9 33 33 34 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 8 8 6 9 9 4 7 17 7 17 17 3 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 11 12 12 10 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 16 36 36 16 37 37 15 38 38 110.4202 112.1657 111.3669 109.0467 111.7043 113.8084 109.5339 112.3039 110.4754 108.4169 107.0794 108.8721 111.7793 111.7596 109.1031 107.8851 108.4484 107.7305 111.943 108.7036 110.8983 108.8343 108.3814 107.9822 109.9944 109.5066 111.3214 108.7114 109.1941 108.0536 120.4911 120.5637 118.8483 113.1488 110.873 107.5247 109.6574 108.5832 106.808 113.3125 111.3401 106.972 109.4865 108.8041 106.6503 112.7058 109.9375 110.1092 107.3443 108.232 108.379 120.7262 119.385 119.8883 120.5825 118.4868 120.9135 110.187 112.3042 110.0742 108.2656 108.5373 107.3543 120.0762 119.9045 120.0187 120.2207 119.8891 119.8903 119.5452 120.1877 120.2666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 1 1 1 20 20 20 21 21 21 3 3 12 12 3 3 11 11 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 31 31 7 7 32 32 11 11 36 36 12 12 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 7 17 4 7 17 6 20 21 6 20 21 10 24 25 10 24 25 3 18 19 3 18 19 5 22 23 5 22 23 13 26 27 13 26 27 2 18 19 2 18 19 2 18 19 11 12 11 12 11 12 2 22 23 2 22 23 2 22 23 14 31 14 31 15 32 15 32 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 54.5453 175.0671 -63.173 179.3977 -60.0804 61.6795 -56.1644 -176.419 65.0162 178.5289 58.2744 -60.2905 167.1654 -69.1529 47.2671 -68.5062 55.1755 171.5956 59.604 -61.4316 179.539 -173.7361 65.2283 -53.8011 -58.7657 -178.176 62.4044 175.7869 56.3766 -63.043 169.2854 -66.7738 49.3854 -66.691 57.2498 173.409 -57.5736 65.685 -177.8921 179.5675 -57.1739 59.249 62.2479 -174.4935 -58.0706 138.5597 -45.0604 -100.2752 76.1047 15.89 -167.7301 58.2431 178.1374 -64.1932 178.4214 -61.6843 55.9851 -64.3805 55.5138 173.1832 176.4116 -3.8469 -0.0297 179.7118 -176.6553 4.8395 -0.2167 -178.7219 67.6436 -172.6511 -53.3115 -56.7033 63.0021 -177.6584 -173.0657 -53.3604 65.9791 -53.2085 67.5731 -172.8783 -178.1551 -57.3736 62.1751 65.641 -173.5775 -54.0288 0.1179 179.8234 -179.6223 0.0832 0.3757 -179.6624 178.8444 -1.1938 0.0391 179.8018 -179.6661 0.0966 -0.2841 179.9533 179.754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:13,10,9,8,16,14,15,11,12,6,5,4,7,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NNCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s1;s2;s8;s7;s7;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919519 0.000000 1.508966 2.489202 0.000000 2.496749 1.498824 1.553413 0.000000 1.501648 2.474635 2.455740 2.886743 0.000000 2.497371 1.498730 2.903691 2.439139 1.540150 0.000000 2.494549 3.806866 1.519043 2.481538 3.812110 4.280999 0.000000 1.504041 4.307392 2.485834 3.847842 2.467076 3.834020 2.960873 0.000000 4.327678 1.502129 3.830447 2.463805 3.828090 2.482267 4.943272 5.768185 0.000000 2.486001 5.272442 3.819648 4.968443 3.057483 4.412131 4.236080 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2.537933 3.104003 6.863310 8.304553 7.371536 7.475254 6.870195 1.790081 0.000000 6.333147 3.468915 5.930172 4.615642 5.511797 4.112259 7.096451 7.708679 2.181921 8.540149 7.797626 7.734027 1.105430 8.967622 8.912633 9.477152 5.996338 4.932477 4.650782 6.157622 5.589482 3.753108 4.427211 7.811343 8.319936 2.535908 2.465385 8.297250 9.577656 8.631284 7.610445 7.489980 1.793773 1.780648 0.000000 5.836211 6.794980 4.732927 5.464975 7.102671 7.585500 3.450007 5.806338 7.665033 7.094650 2.178695 3.919445 8.988492 1.096103 3.439692 2.179606 4.722060 5.717177 5.025756 7.929955 7.196632 8.573931 7.850861 5.968812 4.939552 8.010563 7.216271 7.997747 7.257428 7.239796 2.507486 5.015118 8.903881 9.633191 9.627064 0.000000 5.029804 6.593369 4.733983 5.217488 6.425232 6.771390 3.449514 5.206075 7.403227 5.783630 3.916729 2.176524 8.889209 3.438652 1.096230 2.179978 5.590105 4.636622 5.419480 6.840797 7.145409 7.868901 6.406462 6.093094 4.393289 7.173276 7.389741 6.761773 6.113799 5.237728 5.014217 2.521195 9.273223 9.177766 9.537309 4.346739 0.000000 6.224144 7.554045 5.467880 6.088791 7.658093 8.087810 3.942168 6.212492 8.366843 7.139656 3.444044 3.445080 9.844503 2.181326 2.183823 1.095990 5.934004 5.871318 5.894221 8.287495 8.087209 9.176708 8.008877 6.768682 5.223600 8.385740 8.067360 8.165647 7.287549 6.918746 4.349564 4.358627 10.019957 10.350512 10.457127 2.513229 2.514302 0.000000 0.7375974 0.3292336 0.2531559 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9117 LenP2D= 29756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.956435410265 -655.063721628015 -0.107286217750 -655.249643596495 -0.185921968480 -655.248494479960 0.001149116535 -655.253061548373 -0.004567068413 -655.253245394277 -0.000183845903 -655.253264403782 -0.000019009505 -655.253282646937 -0.000018243155 -655.253282835335 -0.000000188398 -655.253282845270 -0.000000009936 -655.253282939926 -0.000000094656 -655.253282946779 -0.000000006853 -655.253282947047 -0.000000000269 -655.253282947094 -0.000000000047 -655.253282947072 0.000000000022 -655.253282947 15 6.520207914750e+02 -3.772402405355e+03 1.339793622001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48824024e-01 1.68603050e-02 -3.87080922e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002379638 -0.002476558 0.015638269 0.003877148 -0.005562536 -0.017741828 -0.000685420 0.001177436 -0.008154235 -0.007836747 0.002481211 0.013695140 0.001574664 0.003401829 -0.013128420 -0.002930990 -0.000500825 0.012880467 -0.011010450 0.004139141 0.008488635 0.005836440 -0.004922791 -0.010377756 0.003608603 0.000055469 0.012637510 0.000699341 0.002484728 -0.001133856 -0.000823445 -0.001780766 0.003273748 -0.005151271 0.002744661 -0.007630929 -0.002925525 -0.001238888 0.001555218 0.005662036 -0.005369306 0.007121342 0.003050798 0.002055317 -0.008519729 0.010138862 -0.002527255 -0.001861428 -0.000031432 -0.000539225 -0.003826686 0.000047700 0.002540212 -0.003264079 -0.001113849 0.002907550 -0.000333019 0.000206255 -0.003914460 0.000899836 0.001284048 -0.002336077 0.003276657 0.003772110 0.000117078 0.000194484 0.002837161 -0.001569150 -0.003427606 -0.002938905 -0.001405287 0.003832884 -0.006675281 0.000415019 -0.000890444 0.001526923 0.001727053 -0.004278045 -0.000211842 0.004364594 -0.000045369 -0.005321667 0.003756086 0.001580524 0.004036418 0.004981056 0.003102233 0.001562598 -0.002631871 -0.003134679 -0.003210431 -0.000261202 0.004958125 -0.002141616 0.001874415 -0.000624037 0.002530905 -0.000622336 0.003311151 -0.003720279 0.004267363 -0.003272443 -0.004237683 -0.005302917 -0.002844332 0.003275067 -0.002327830 0.003654289 0.002244601 0.001061824 -0.004705987 0.005574796 -0.001262763 -0.000905605 0.017741828 0.005025203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.258535241306 -655.258546973625 -0.000011732319 -655.258546897681 0.000000075944 -655.258547031555 -0.000000133874 -655.258547035555 -0.000000004001 -655.258547036894 -0.000000001339 -655.258547036984 -0.000000000090 -655.258547036989 -0.000000000006 -655.258547037 8 6.517450974477e+02 -3.761508265484e+03 1.334447161484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.983528 -13.982212 -9.924550 -9.914719 -9.911208 -9.910828 -9.910248 -9.908825 -9.907320 -9.902425 -9.901643 -9.901186 -9.900249 -9.895680 -9.880401 -9.877958 -0.853167 -0.816212 -0.770602 -0.705502 -0.686493 -0.668461 -0.662288 -0.654168 -0.603324 -0.576762 -0.547887 -0.540837 -0.530088 -0.511121 -0.482704 -0.456992 -0.437102 -0.418597 -0.415007 -0.404724 -0.395290 -0.392157 -0.388022 -0.384760 -0.373256 -0.366390 -0.350618 -0.345451 -0.332600 -0.331028 -0.318913 -0.317849 -0.311699 -0.304356 -0.302602 -0.296884 -0.290970 -0.288557 -0.279113 -0.272657 -0.221301 -0.214364 -0.162369 -0.160313 -0.034314 -0.032930 0.079060 0.089127 0.091565 0.096108 0.100461 0.106570 0.109231 0.122326 0.123572 0.129253 0.134502 0.136312 0.139568 0.144029 0.147248 0.152238 0.159364 0.159957 0.168649 0.174791 0.178032 0.181199 0.186475 0.187742 0.191291 0.200612 0.201350 0.206011 0.212078 0.214576 0.225743 0.232842 0.236337 0.239636 0.247024 0.255096 0.268462 0.275082 0.282053 0.289534 0.294846 0.299032 0.310532 0.316467 0.326502 0.335838 0.338659 0.348487 0.354063 0.359269 0.362518 0.369006 0.371124 0.378126 0.379407 0.391859 0.396743 0.409275 0.410598 0.423608 0.430549 0.437546 0.442409 0.449872 0.469077 0.486817 0.489388 0.499302 0.505196 0.520385 0.548206 0.555597 0.573197 0.582910 0.604012 0.625232 0.632796 0.642824 0.651364 0.666479 0.686043 0.728815 0.733241 0.767557 0.812027 0.834075 0.839904 0.864016 0.899999 0.904715 0.907397 0.922033 0.929889 0.955739 0.966766 0.983709 0.990563 0.995980 1.020657 1.029971 1.046948 1.061874 1.069423 1.079614 1.090003 1.096627 1.107595 1.114958 1.128908 1.151978 1.159064 1.171278 1.182653 1.222218 1.237272 1.248625 1.262109 1.280872 1.308168 1.340995 1.368569 1.392667 1.493364 1.553327 1.569321 1.639030 22.349531 22.505310 22.553964 22.556416 22.564364 22.583031 22.624925 22.639253 22.649423 22.661966 22.675800 22.699205 22.710366 22.787970 31.556546 31.566084 22.049101 22.048977 15.957448 15.959021 15.956613 15.957349 15.957008 15.958535 15.954441 15.955829 15.956041 15.955973 15.954795 15.954267 15.956984 15.957006 1.640766 1.787400 1.497093 1.489377 1.415406 1.602620 1.475380 1.576019 1.525127 1.455960 1.463707 1.433872 1.429518 1.458686 1.269580 1.028906 1.117033 1.159224 1.177773 1.234106 1.125387 1.180410 1.149832 1.241020 1.142503 1.187265 1.243911 1.146459 1.201327 1.155262 1.108245 1.228155 1.220393 1.256097 1.174068 1.243361 1.294769 1.189319 1.492009 1.489623 1.131607 1.237884 1.669288 1.637416 1.429347 1.391058 1.191129 1.217829 1.420921 1.096503 1.339607 1.167301 1.277791 1.273653 1.128956 1.225393 1.322984 1.144324 1.056599 1.253200 1.364870 1.095674 1.214106 1.263991 1.149341 1.185502 1.250029 1.196354 1.136674 1.225173 1.374619 1.327399 1.331555 1.396127 1.239943 1.335490 1.269194 1.426366 1.496924 1.251436 1.497567 1.198524 1.375882 1.481336 1.403235 1.521021 1.661215 1.423560 1.391423 1.828153 1.382807 1.291429 1.839352 1.736060 1.507503 1.885663 1.772194 2.000583 2.049971 2.157780 1.727733 2.056403 1.779433 1.834802 1.812483 2.155043 1.815495 2.146249 2.329725 1.767054 2.203811 1.998202 2.343522 2.200704 2.058507 2.032766 1.887764 2.124255 1.885330 2.290635 2.068460 2.518440 2.001219 2.242380 2.292383 2.042487 2.029488 2.730331 2.322267 2.482158 2.420907 2.530289 2.577187 2.789891 2.932846 2.948790 2.940080 2.881974 2.917420 2.686985 2.959938 2.945339 2.882059 3.002413 2.774294 2.942095 2.549374 2.749314 2.845025 2.664258 2.637036 2.628048 2.620878 2.676310 2.716009 2.720682 2.737305 2.635922 2.589409 2.713931 2.724645 2.777929 2.757890 2.978627 2.863026 2.742797 2.750734 2.811596 2.882257 3.585882 3.729614 3.786811 57.406744 57.403314 57.408661 57.408832 57.406045 57.410985 57.398307 57.386109 57.381936 57.386014 57.396994 57.398395 57.392042 57.383724 80.072281 80.071852 6.517450974477D+02 PT1831S 2018-02-10T07:41:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.140689 -0.078637 -0.180358 -0.463423 -0.366610 -0.361591 0.444244 -0.308797 -0.296565 -0.722590 -0.465567 -0.389829 -0.714310 -0.229892 -0.244887 -0.251791 0.212065 0.213467 0.228969 0.202203 0.189816 0.198090 0.190087 0.187696 0.232925 0.182808 0.204723 0.215959 0.216245 0.232419 0.243284 0.270710 0.234029 0.216212 0.215041 0.226690 0.227820 0.230034 0.00000 -9.91083 -9.91025 -9.90882 -9.90732 -9.90242 -9.90164 -9.90119 -9.90025 -9.89568 -9.88040 -9.87796 -0.85317 -0.81621 -0.77060 -0.70550 -0.68649 -0.66846 -0.66229 -0.65417 -0.60332 -0.57676 -0.54789 -0.54084 -0.53009 -0.51112 -0.48270 -0.45699 -0.43710 -0.41860 -0.41501 -0.40472 -0.39529 -0.39216 -0.38802 -0.38476 -0.37326 -0.36639 -0.35062 -0.34545 -0.33260 -0.33103 -0.31891 -0.31785 -0.31170 -0.30436 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.15946 0.83079 0.83116 0.79474 0.90773 0.89041 1.19586 0.06532 0.06630 0.38909 1.15942 0.83084 0.83274 0.75691 0.90302 0.89797 1.20574 0.05428 0.03696 0.38595 1.17435 0.81393 0.72619 0.64342 0.87878 0.80668 0.91157 0.03091 0.00616 0.18481 1.17435 0.81405 0.73113 0.65060 0.79475 0.91278 0.92066 0.03874 0.19620 0.22597 1.17431 0.81413 0.73125 0.63192 0.79291 0.91994 0.92405 0.05264 0.13750 0.18559 1.17431 0.81415 0.73037 0.63672 0.92645 0.80767 0.90391 0.14784 0.04117 0.18049 1.17440 0.81389 0.75366 0.43042 0.88811 0.79339 0.89978 -0.10979 0.15115 -0.23439 1.17434 0.81421 0.73242 0.62205 0.90571 0.83474 0.88701 0.15303 0.02783 0.15323 1.17436 0.81424 0.73402 0.60547 0.86173 0.85067 0.90928 0.04365 0.12307 0.17381 1.17425 0.81434 0.72550 0.68568 0.91728 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C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.130860 -0.063836 -0.176824 -0.459249 -0.364239 -0.363058 0.439387 -0.304568 -0.290284 -0.713132 -0.455207 -0.384085 -0.706272 -0.226145 -0.241480 -0.246342 0.207025 0.203482 0.229804 0.203904 0.180725 0.201288 0.180835 0.177976 0.235212 0.173216 0.207537 0.214573 0.213580 0.226988 0.236103 0.265940 0.228154 0.215117 0.212957 0.222792 0.223077 0.225908 0.00000 -1.60038847e-01 3.33661722e-03 -2.23252135e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4068 0.0085 -0.0567 0.4108 -92.5005 -96.6967 -96.6074 -1.6473 1.6734 -0.5897 2.7677 -1.4285 -1.3392 -1.6473 1.6734 -0.5897 50.7076 -9.0252 0.4431 2.2644 -18.0926 -12.4781 24.8312 -6.6068 7.0305 -8.0015 -3869.8709 -1753.6054 -426.0140 -144.6352 -23.9545 -27.2196 -19.1354 -28.9692 -35.8751 -939.4570 -731.5769 -373.9754 -19.1285 12.7908 -30.2501 0 -655.258547 4.46E-9 2.406E-5 2.0576859,-1.0620452,-0.9956408,-1.2247028,1.2441657,-0.4384641 C01 [X(C14H22N2)] -0.1600388 0.0033366 -0.0223252 @ 0.000026055 -0.000052217 0.000015204 0.000021170 -0.000025411 -0.000014485 0.000015572 -0.000020981 -0.000026459 0.000007700 -0.000022901 0.000033557 -0.000093034 0.000026517 -0.000054868 -0.000051198 0.000087043 0.000061882 -0.000029653 0.000035995 0.000005670 0.000048452 0.000025563 0.000012432 -0.000018216 -0.000052155 0.000017054 0.000024007 -0.000010128 0.000002630 0.000030240 -0.000003700 -0.000016095 -0.000010403 0.000001070 0.000003481 -0.000008883 -0.000019649 0.000006745 -0.000007872 -0.000002098 0.000010783 0.000011260 0.000004883 0.000002424 -0.000001753 0.000002043 -0.000017775 0.000005355 0.000002373 -0.000031791 0.000000973 0.000031439 -0.000010802 -0.000010402 0.000034704 0.000000259 0.000007211 -0.000045059 0.000016289 0.000005379 -0.000015559 0.000030853 0.000039641 -0.000008480 0.000003657 0.000021064 -0.000023892 -0.000025403 -0.000011886 -0.000014963 0.000020079 -0.000025939 -0.000007107 -0.000014222 0.000016245 0.000009157 -0.000023885 -0.000018347 0.000025369 -0.000009894 -0.000016642 0.000012709 0.000014517 -0.000003331 0.000016860 0.000024242 0.000004506 -0.000012545 -0.000010473 -0.000007474 -0.000000788 0.000016856 -0.000000784 0.000019447 0.000003109 0.000026655 -0.000004165 0.000012733 -0.000007550 0.000010954 -0.000019927 -0.000017059 -0.000009503 -0.000017818 0.000008739 -0.000009062 0.000004067 0.000003745 0.000011068 -0.000016492 0.000016454 0.000003169 -0.000008131 196.16319999999996 AuxInfo=1/0/N:13,10,9,8,16,14,15,11,12,6,5,4,7,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NNCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s1;s2;s8;s7;s7;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000250682 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:13,10,9,8,16,14,15,11,12,6,5,4,7,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NNCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s1;s2;s8;s7;s7;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32083.inp" -scrdir="/scratch/" chk=000250682-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250682 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000195 0.000057 0.072973 0.019528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.373232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.0574667806 204 472 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 196.16319999999996 AuxInfo=1/0/N:13,10,9,8,16,14,15,11,12,6,5,4,7,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NNCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s1;s2;s8;s7;s7;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926300 0.000000 1.495760 2.510133 0.000000 2.489860 1.479060 1.552245 0.000000 1.487220 2.470585 2.449777 2.852496 0.000000 2.504604 1.481177 2.904999 2.410675 1.534721 0.000000 2.510706 3.826347 1.527229 2.497958 3.820126 4.290260 0.000000 1.490694 4.311663 2.478295 3.837551 2.459565 3.832068 2.985694 0.000000 4.337735 1.485267 3.836515 2.453255 3.824161 2.485166 4.948214 5.767026 0.000000 2.529657 5.312396 3.850650 5.010271 3.073326 4.452626 4.303541 1.540106 6.701186 0.000000 3.721751 4.724582 2.555892 3.433051 4.937421 5.426135 1.416118 3.918006 5.751968 5.323708 0.000000 2.991850 4.561293 2.559157 3.209374 4.387770 4.784127 1.418848 3.416288 5.554939 4.347650 2.440782 0.000000 5.329098 2.527138 5.019736 3.831935 4.440263 3.093339 6.290989 6.668689 1.539629 7.490721 7.051929 6.979996 0.000000 4.895675 6.000454 3.858978 4.616610 6.217785 6.691840 2.459974 4.948024 6.919149 6.203205 1.414117 2.823354 8.291933 0.000000 4.361887 5.871449 3.858419 4.451662 5.786946 6.179837 2.458555 4.555276 6.755998 5.382083 2.820508 1.411773 8.230490 2.444666 0.000000 5.158026 6.491857 4.372008 5.037509 6.578855 7.015810 2.846180 5.218360 7.363352 6.232378 2.449957 2.451293 8.822849 1.413765 1.415597 0.000000 2.160119 2.751290 1.120728 2.165029 2.741582 3.312500 2.166960 2.763421 4.083357 4.248012 2.632025 3.459434 5.063100 4.042316 4.622030 4.858984 0.000000 2.762224 2.161566 2.175716 1.120641 3.271402 2.702598 2.687144 4.141290 2.784957 5.104479 3.809010 2.867394 4.258188 4.770273 4.056645 4.875455 3.084266 0.000000 3.436939 2.116648 2.172067 1.105569 3.852560 3.373266 2.707729 4.639424 2.646825 5.937386 3.218602 3.558239 4.032404 4.318711 4.577970 4.898449 2.457165 1.797980 0.000000 2.117573 3.418498 3.401406 3.840282 1.104144 2.160697 4.618623 2.679445 4.634153 2.686451 5.801620 4.965060 5.101728 7.009413 6.329577 7.238961 3.755175 4.061700 4.888129 0.000000 2.157627 2.742485 2.760942 3.291865 1.120241 2.166705 4.197054 2.736234 4.099130 3.505334 5.071314 5.032829 4.487529 6.429320 6.395542 7.000064 2.577515 3.988961 4.103619 1.799387 0.000000 3.443498 2.122648 3.897637 3.374627 2.159202 1.104276 5.341355 4.614827 2.713582 5.085335 6.412974 5.884340 2.721429 7.718524 7.282544 8.099915 4.113716 3.721482 4.215769 2.488183 2.447969 0.000000 2.792647 2.158193 3.328567 2.704841 2.177863 1.120949 4.470437 4.153875 2.800393 4.554059 5.744422 4.630329 3.562840 6.878887 5.976787 6.981538 4.015479 2.511373 3.714756 2.466032 3.094775 1.800883 0.000000 2.161041 4.516463 2.829824 4.225461 2.696886 4.144681 3.497565 1.121149 6.001517 2.188745 4.136135 4.240929 6.742927 5.256932 5.334936 5.776518 2.651717 4.772730 4.911772 2.998795 2.491270 4.769676 4.714408 0.000000 2.105165 4.855155 2.597638 4.060654 3.391718 4.604639 2.488194 1.103881 6.268124 2.161957 3.260940 2.793207 7.328365 4.084756 3.715748 4.278952 2.945515 4.277078 4.704979 3.709010 3.688611 5.496952 4.834181 1.786415 0.000000 4.605395 2.162775 4.250076 2.793566 4.195142 2.757474 5.198861 6.091141 1.121949 6.877954 6.138500 5.525026 2.186705 7.188616 6.671977 7.426504 4.743204 2.658948 3.096199 4.857481 4.716262 3.059600 2.603216 6.505833 6.550459 0.000000 4.845046 2.095727 4.012723 2.581355 4.566160 3.405851 4.917055 6.226995 1.107230 7.324824 5.488097 5.614576 2.166887 6.576221 6.682973 7.111848 4.151852 3.000530 2.287587 5.487352 4.741493 3.735332 3.748696 6.415252 6.582593 1.787908 0.000000 2.893084 5.304913 4.316924 5.309966 2.868797 4.240982 5.063131 2.214837 6.648419 1.104630 6.116165 5.216044 7.229562 7.115295 6.351897 7.222066 4.616590 5.466940 6.297664 2.172155 3.206974 4.652402 4.406871 2.542543 3.102335 6.854198 7.386934 0.000000 3.471295 6.307897 4.634127 5.930003 4.084824 5.516707 4.877719 2.180655 7.728662 1.105517 5.708811 4.904387 8.517063 6.450263 5.743513 6.469319 4.911867 6.058201 6.783483 3.712391 4.352077 6.126011 5.656530 2.542059 2.454534 7.943109 8.300837 1.780583 0.000000 2.745029 5.461142 4.071646 5.051985 3.415798 4.551122 4.354162 2.182119 6.744619 1.104537 5.513966 4.051328 7.636537 6.266925 5.020913 6.059751 4.715478 4.900211 6.018417 2.971248 4.120067 5.261753 4.379326 3.107268 2.539175 6.741331 7.392893 1.789880 1.792257 0.000000 4.016335 4.681939 2.754192 3.603408 5.013001 5.509636 2.176035 4.186091 5.704844 5.688691 1.097508 3.435314 6.860949 2.179682 3.918001 3.443363 2.368769 4.251868 3.250705 5.954504 4.909453 6.388379 6.021572 4.118055 3.697423 6.274891 5.367840 6.366020 6.056774 6.057447 0.000000 2.700586 4.374283 2.742482 3.207932 3.981864 4.310724 2.167403 3.288459 5.341578 3.923022 3.427145 1.095973 6.722004 3.919080 2.187249 3.449929 3.800115 2.624768 3.824711 4.388666 4.817502 5.394835 3.953203 4.278842 2.914962 5.161413 5.593031 4.708496 4.614367 3.416611 4.330847 0.000000 5.433471 2.744797 5.048684 4.069019 4.496316 3.412048 6.380676 6.642116 2.182510 7.555023 6.993867 7.257783 1.104293 8.293319 8.516828 8.982018 4.846858 4.736944 4.174510 5.224497 4.267312 2.979871 4.149214 6.532961 7.322465 3.106633 2.542473 7.266939 8.516636 7.854778 6.638375 7.114953 0.000000 5.343263 2.885628 5.342419 4.284050 4.254550 2.889562 6.692045 6.645096 2.209453 7.257111 7.599740 7.275832 1.104656 8.864922 8.587719 9.309640 5.467296 4.594076 4.721321 4.696356 4.377610 2.211206 3.253410 6.755705 7.416258 2.537933 3.104003 6.863311 8.304553 7.371536 7.475254 6.870195 1.790082 0.000000 6.333146 3.468914 5.930172 4.615642 5.511797 4.112258 7.096451 7.708679 2.181921 8.540148 7.797626 7.734027 1.105429 8.967623 8.912633 9.477152 5.996338 4.932477 4.650782 6.157621 5.589481 3.753108 4.427210 7.811343 8.319936 2.535908 2.465385 8.297250 9.577656 8.631284 7.610445 7.489980 1.793773 1.780648 0.000000 5.836211 6.794980 4.732927 5.464975 7.102670 7.585500 3.450007 5.806338 7.665033 7.094650 2.178694 3.919445 8.988493 1.096103 3.439692 2.179606 4.722059 5.717177 5.025756 7.929955 7.196632 8.573931 7.850861 5.968813 4.939551 8.010564 7.216272 7.997747 7.257428 7.239796 2.507487 5.015118 8.903881 9.633191 9.627064 0.000000 5.029804 6.593370 4.733983 5.217488 6.425232 6.771390 3.449514 5.206076 7.403227 5.783629 3.916729 2.176524 8.889209 3.438652 1.096231 2.179979 5.590105 4.636621 5.419480 6.840797 7.145409 7.868900 6.406462 6.093095 4.393289 7.173276 7.389741 6.761773 6.113799 5.237729 5.014216 2.521195 9.273222 9.177766 9.537309 4.346739 0.000000 6.224144 7.554045 5.467880 6.088791 7.658092 8.087810 3.942168 6.212493 8.366842 7.139655 3.444044 3.445080 9.844503 2.181326 2.183822 1.095990 5.934004 5.871317 5.894221 8.287494 8.087209 9.176707 8.008877 6.768682 5.223600 8.385740 8.067360 8.165647 7.287549 6.918745 4.349564 4.358627 10.019957 10.350512 10.457126 2.513229 2.514302 0.000000 C14H22N2 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 0 196.16319999999996 AuxInfo=1/0/N:13,10,9,8,16,14,15,11,12,6,5,4,7,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:38NNCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s3;s1;s2;s8;s7;s7;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7375974 0.3292336 0.2531559 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= 9870 NPrTT= 49230 LenC2= 9117 LenP2D= 29756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.973085021015 -655.074405113672 -0.101320092657 -655.253989021004 -0.179583907332 -655.253517575130 0.000471445874 -655.258295204443 -0.004777629312 -655.258515429326 -0.000220224883 -655.258539099262 -0.000023669936 -655.258538864643 0.000000234620 -655.258539111878 -0.000000247235 -655.258539088665 0.000000023212 -655.258539222492 -0.000000133827 -655.258539230279 -0.000000007787 -655.258539230486 -0.000000000207 -655.258539230518 -0.000000000032 -655.258539230511 0.000000000007 -655.258539231 15 6.517451339097e+02 -3.761508330097e+03 1.334447190176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943013. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 2.47D+02 6.60D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 4.50D+01 1.47D+00. 114 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 1.50D-01 4.02D-02. 114 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 2.39D-05 6.72D-04. 52 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 7.02D-09 8.56D-06. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 5.47D-13 4.66D-08. 1 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 3.75D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.052 13.118 147.471 -3.623 8.085 138.553 305.158 37.641 224.345 -12.366 28.148 278.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2488.400S 2018-02-10T07:51:42.000+01:00 -13.98352 -13.98221 -9.92454 -9.91472 -9.91121 -9.91083 -9.91025 -9.90883 -9.90732 -9.90243 -9.90165 -9.90119 -9.90025 -9.89568 -9.88040 -9.87796 -0.85317 -0.81621 -0.77060 -0.70550 -0.68649 -0.66846 -0.66229 -0.65417 -0.60332 -0.57676 -0.54789 -0.54084 -0.53009 -0.51112 -0.48270 -0.45700 -0.43711 -0.41859 -0.41501 -0.40472 -0.39529 -0.39216 -0.38802 -0.38476 -0.37326 -0.36639 -0.35062 -0.34545 -0.33260 -0.33103 -0.31891 -0.31785 -0.31170 -0.30436 -0.30260 -0.29688 -0.29097 -0.28856 -0.27911 -0.27266 -0.22130 -0.21436 -0.16237 -0.16031 -0.03431 -0.03293 0.07906 0.08912 0.09157 0.09611 0.10046 0.10657 0.10923 0.12232 0.12357 0.12925 0.13450 0.13632 0.13957 0.14403 0.14725 0.15224 0.15936 0.15996 0.16865 0.17479 0.17804 0.18120 0.18647 0.18774 0.19129 0.20061 0.20135 0.20601 0.21208 0.21458 0.22575 0.23284 0.23634 0.23965 0.24703 0.25510 0.26847 0.27509 0.28206 0.28952 0.29485 0.29903 0.31053 0.31646 0.32651 0.33585 0.33865 0.34849 0.35406 0.35927 0.36252 0.36899 0.37113 0.37813 0.37940 0.39186 0.39675 0.40924 0.41062 0.42360 0.43055 0.43754 0.44241 0.44988 0.46909 0.48681 0.48939 0.49930 0.50518 0.52039 0.54818 0.55560 0.57320 0.58294 0.60400 0.62522 0.63280 0.64282 0.65137 0.66650 0.68604 0.72881 0.73323 0.76758 0.81202 0.83404 0.83989 0.86402 0.90000 0.90471 0.90740 0.92203 0.92989 0.95574 0.96676 0.98371 0.99057 0.99598 1.02067 1.02996 1.04695 1.06187 1.06942 1.07962 1.09000 1.09663 1.10759 1.11494 1.12891 1.15197 1.15908 1.17129 1.18266 1.22223 1.23728 1.24864 1.26211 1.28089 1.30817 1.34100 1.36858 1.39268 1.49335 1.55331 1.56932 1.63902 22.34953 22.50531 22.55396 22.55641 22.56436 22.58303 22.62492 22.63925 22.64942 22.66197 22.67580 22.69920 22.71037 22.78797 31.55654 31.56609 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.130877 -0.063914 -0.176892 -0.459184 -0.364139 -0.363022 0.439597 -0.304647 -0.290418 -0.713077 -0.455197 -0.384159 -0.706165 -0.226184 -0.241529 -0.246343 0.207065 0.203451 0.229820 0.203888 0.180692 0.201284 0.180844 0.177981 0.235201 0.173230 0.207571 0.214562 0.213572 0.226982 0.236111 0.265925 0.228126 0.215102 0.212944 0.222799 0.223092 0.225908 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 N N C C C C C C C C C C C C C C -0.130877 -0.063914 0.030173 -0.025913 0.020440 0.019106 0.439597 0.108535 0.090383 -0.057961 -0.219086 -0.118234 -0.049992 -0.003385 -0.018437 -0.020435 0.00000 1.59760081e-01 1.27817082e-02 2.09759431e-02 2.01051999e+02 1.31175217e+01 1.47471123e+02 -3.62332462e+00 8.08488415e+00 1.38552571e+02 -17.1505 -8.6008 -0.0002 0.0001 0.0003 4.4201 41.7312 51.8669 59.8883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6113 51.7230 59.8431 66.8571 82.7828 120.4221 146.1416 185.3547 221.4980 230.9926 234.3677 254.3672 269.5389 300.4278 332.1906 350.7978 389.9723 406.5341 453.4959 464.2017 500.5057 552.1972 573.5950 615.8595 627.8351 708.5762 745.5987 763.4438 780.4574 799.5883 806.2802 826.1971 860.3213 907.7689 925.1236 930.0742 961.9339 982.3127 988.0952 990.3978 998.4274 1022.8570 1035.6621 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