Gaussian 09 GINC-KIMIK2019 CBGUSER 000220590 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:16,17,18,19,8,9,12,13,3,6,7,10,11,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s8;s9;s6;s7;s1s10s12;s2s11s13;s6;s7;s10;s11;s3;s3;s8;s9;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22719.inp" -scrdir="/scratch/" chk=000220590.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 000220590 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 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 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 38 39 15 40 41 4 5 20 21 6 8 7 9 12 16 13 17 10 22 11 23 14 18 15 19 14 24 15 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4246 1.0112 1.0108 1.4246 1.0112 1.0108 1.5067 1.5067 1.1156 1.1156 1.4061 1.4053 1.4061 1.4053 1.4032 1.4971 1.4032 1.4971 1.3945 1.0922 1.3945 1.0922 1.4205 1.495 1.4204 1.495 1.4043 1.0869 1.4043 1.0869 1.0984 1.1017 1.0986 1.1017 1.0986 1.0984 1.1004 1.0974 1.0987 1.0974 1.0987 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 38 15 15 40 4 4 4 5 5 20 3 3 6 3 3 7 4 4 12 5 5 13 4 4 10 5 5 11 8 8 14 9 9 15 6 6 14 7 7 15 1 1 10 2 2 11 6 6 6 26 26 27 7 7 7 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 38 39 39 40 41 41 5 20 21 20 21 21 6 8 8 7 9 9 12 16 16 13 17 17 10 22 22 11 23 23 14 18 18 15 19 19 14 24 24 15 25 25 10 12 12 11 13 13 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.8339 115.2484 110.8225 114.8279 115.2418 110.8151 113.4299 108.36 110.6668 110.6656 108.3573 105.0388 122.1321 118.6764 119.184 122.1294 118.6781 119.185 119.5785 122.2969 118.1223 119.5779 122.2976 118.1223 122.0441 118.539 119.4137 122.0433 118.541 119.4124 118.4795 120.2725 121.2454 118.4795 120.2723 121.2456 120.8748 119.2903 119.8268 120.8751 119.2913 119.8256 120.9087 119.1274 119.8344 120.9067 119.129 119.8347 111.4675 112.3862 110.9293 107.0177 107.4742 107.3098 112.3873 110.932 111.4638 107.3103 107.0162 107.475 111.0798 111.7662 112.0811 108.2018 106.5325 106.9118 111.7667 112.0824 111.0786 106.9124 108.1996 106.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 39 39 40 40 41 41 5 5 20 20 21 21 4 4 20 20 21 21 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 16 16 4 4 4 12 12 12 5 5 17 17 5 5 5 13 13 13 4 4 22 22 5 5 23 23 8 8 18 18 8 8 8 14 14 14 9 9 19 19 9 9 9 15 15 15 6 6 24 24 7 7 25 25 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 10 10 10 10 11 11 11 11 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 15 10 12 10 12 11 13 11 13 6 8 6 8 6 8 7 9 7 9 7 9 12 16 12 16 10 22 10 22 13 17 13 17 11 23 11 23 14 24 14 24 26 27 28 26 27 28 15 25 15 25 29 30 31 29 30 31 14 18 14 18 15 19 15 19 1 12 1 12 32 33 34 32 33 34 2 13 2 13 35 36 37 35 36 37 1 10 1 10 2 11 2 11 -159.7185 24.4243 -29.0778 155.065 -159.7503 24.3958 -29.1336 155.0125 129.3557 -51.6408 -107.3405 71.663 7.3288 -173.6676 129.3971 -51.603 7.3677 -173.6324 -107.2994 71.7004 178.2711 -1.1764 -0.7276 179.825 -178.7402 1.9196 0.2934 -179.0468 178.2669 -1.185 -0.7281 179.8201 -178.7373 1.9233 0.2925 -179.0468 0.8093 179.7709 -179.7203 -0.7587 -131.5743 -11.4356 108.6998 48.9707 169.1093 -70.7553 0.8122 179.7742 -179.7132 -0.7511 -11.383 108.7557 -131.5179 169.1575 -70.7038 49.0227 0.0736 -179.3445 179.4082 -0.0099 0.0733 -179.3456 179.4071 -0.0118 -175.8315 -0.0033 3.5808 179.4089 122.7055 -116.3387 3.6616 -56.6964 64.2595 -175.7402 -175.8255 -0.0006 3.5875 179.4124 -116.3464 3.6559 122.7011 64.2511 -175.7466 -56.7014 175.4621 -0.4404 -3.4939 -179.3965 175.4548 -0.4444 -3.5018 -179.401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11305 LenP2D= 36001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.21D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00255 0.00677 0.00771 0.00804 0.00833 0.00836 0.01196 0.01366 0.01366 0.01460 0.01487 0.01494 0.01522 0.01569 0.01718 0.01768 0.01819 0.01929 0.01934 0.02022 0.02034 0.02039 0.02055 0.02071 0.02093 0.02095 0.02146 0.04527 0.06442 0.07087 0.07103 0.07110 0.07133 0.07202 0.07202 0.07222 0.07226 0.10510 0.13689 0.15529 0.15806 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16036 0.16055 0.16080 0.16436 0.21990 0.22998 0.23059 0.23844 0.23941 0.24304 0.24969 0.24991 0.24994 0.25000 0.25000 0.25003 0.25010 0.25095 0.31009 0.31681 0.32013 0.32053 0.32436 0.32679 0.32911 0.33001 0.33328 0.33496 0.33633 0.33639 0.33810 0.33828 0.33842 0.33845 0.33864 0.33912 0.33975 0.34038 0.34460 0.34561 0.34855 0.35179 0.35685 0.40341 0.40447 0.41277 0.41774 0.41913 0.42941 0.43307 0.43644 0.44814 0.44902 0.44988 0.45770 0.45792 0.45837 0.46106 0.46374 0.47220 0.57879 RFO step: Lambda=-6.12034204D-08. 1 2 3 0.00174061 0.00000115 0.00000000 0.00000437 0.00000429 0.00000429 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 2.64890 1.91837 1.91682 2.64891 1.91837 1.91682 2.89391 2.89392 2.09308 2.09307 2.69490 2.67967 2.69490 2.67967 2.67338 2.87767 2.67337 2.87767 2.66433 2.07429 2.66434 2.07429 2.70293 2.86872 2.70293 2.86872 2.68386 2.07599 2.68387 2.07599 2.08579 2.09190 2.09128 2.09191 2.09128 2.08579 2.09722 2.09716 2.08397 2.09716 2.08397 2.09722 2.10298 2.11336 2.06684 2.10298 2.11337 2.06683 2.01810 1.89653 1.90418 1.90415 1.89653 1.83567 2.13219 2.08857 2.06145 2.13214 2.08863 2.06145 2.07974 2.12835 2.07510 2.07974 2.12832 2.07511 2.15461 2.06150 2.06700 2.15460 2.06151 2.06699 2.06064 2.12206 2.10048 2.06065 2.12206 2.10048 2.13187 2.07627 2.07505 2.13186 2.07627 2.07505 2.10320 2.10193 2.07806 2.10321 2.10192 2.07806 1.93425 1.95230 1.95245 1.87714 1.87762 1.86616 1.95230 1.95244 1.93426 1.86615 1.87713 1.87762 1.95415 1.95420 1.93552 1.87210 1.87069 1.87279 1.95420 1.93552 1.95415 1.87279 1.87210 1.87069 -3.14007 0.00265 0.00293 -3.13753 -3.14012 0.00262 0.00291 -3.13754 2.38076 -0.80908 -1.75513 1.33821 0.23746 -2.95239 2.38170 -0.80819 0.23843 -2.95146 -1.75414 1.33916 3.09595 -0.04236 0.00189 -3.13642 -3.09364 0.06177 0.00165 -3.12613 3.09592 -0.04237 0.00191 -3.13638 -3.09361 0.06180 0.00162 -3.12615 -0.00439 3.13922 3.13401 -0.00556 -3.12531 -1.03066 1.06251 0.01956 2.11421 -2.07580 -0.00440 3.13921 3.13399 -0.00558 -1.03096 1.06220 -3.12561 2.11392 -2.07610 0.01927 -0.00270 3.14086 3.12504 -0.01459 -0.00270 3.14087 3.12504 -0.01458 -3.14026 0.00022 -0.00061 3.13987 2.09004 -2.08981 0.00146 -1.04954 1.05379 -3.13812 -3.14024 0.00023 -0.00059 3.13987 -2.08981 0.00146 2.09004 1.05380 -3.13811 -1.04953 -3.13939 0.00332 0.00018 -3.14029 -3.13941 0.00331 0.00016 -3.14031 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00005 0.00004 0.00003 0.00004 0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00001 0.00005 0.00004 -0.00001 0.00001 -0.00004 0.00005 0.00005 -0.00004 -0.00004 0.00010 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 -0.00001 0.00013 -0.00012 -0.00001 0.00013 -0.00012 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00007 -0.00004 0.00000 -0.00004 0.00002 0.00007 -0.00004 -0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00004 0.00001 0.00000 0.00004 -0.00005 0.00004 0.00001 -0.00004 -0.00005 0.00000 0.00004 0.00030 0.00041 -0.00167 -0.00155 0.00030 0.00042 -0.00167 -0.00155 -0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00006 -0.00006 -0.00001 0.00004 0.00000 0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00001 0.00004 0.00000 0.00005 0.00007 0.00003 0.00007 0.00002 0.00232 0.00236 0.00241 0.00232 0.00237 0.00241 0.00007 0.00003 0.00006 0.00002 0.00236 0.00241 0.00232 0.00237 0.00241 0.00232 0.00005 0.00012 0.00000 0.00007 0.00005 0.00012 0.00000 0.00007 0.00007 -0.00004 0.00000 -0.00012 0.00004 0.00004 0.00001 0.00011 0.00011 0.00009 0.00007 -0.00004 0.00000 -0.00012 0.00004 0.00001 0.00004 0.00012 0.00009 0.00011 -0.00013 -0.00001 -0.00009 0.00003 -0.00013 -0.00002 -0.00009 0.00003 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00007 0.00008 0.00003 0.00004 -0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00006 -0.00002 -0.00006 0.00000 -0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00007 -0.00001 -0.00007 -0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00022 -0.00008 0.00000 0.00001 -0.00008 -0.00010 -0.00012 0.00010 0.00001 -0.00011 0.00009 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00007 -0.00003 0.00009 -0.00007 -0.00002 0.00009 -0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00011 0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00009 0.00003 -0.00001 -0.00002 0.00013 -0.00003 0.00003 -0.00001 -0.00009 -0.00003 -0.00002 0.00012 -0.00106 -0.00084 0.00001 0.00023 -0.00104 -0.00084 0.00002 0.00022 0.00099 0.00069 0.00110 0.00080 0.00094 0.00064 0.00113 0.00082 0.00106 0.00075 0.00122 0.00091 -0.00007 0.00012 0.00022 0.00041 0.00002 0.00003 -0.00027 -0.00026 -0.00007 0.00011 0.00023 0.00042 0.00002 0.00004 -0.00028 -0.00026 -0.00007 0.00003 -0.00025 -0.00015 0.00000 0.00001 -0.00002 0.00019 0.00020 0.00016 -0.00007 0.00003 -0.00024 -0.00015 0.00002 -0.00001 0.00001 0.00020 0.00017 0.00019 0.00014 0.00015 0.00013 0.00014 0.00014 0.00015 0.00013 0.00014 0.00025 0.00003 0.00024 0.00002 -0.00028 -0.00034 -0.00037 -0.00027 -0.00034 -0.00036 0.00023 0.00003 0.00022 0.00003 -0.00034 -0.00037 -0.00028 -0.00033 -0.00036 -0.00027 -0.00028 -0.00006 -0.00038 -0.00016 -0.00026 -0.00007 -0.00036 -0.00017 0.00006 0.00003 0.00003 0.00006 0.00003 0.00003 0.00005 0.00006 0.00003 0.00004 -0.00003 0.00008 -0.00002 0.00008 0.00002 -0.00004 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00010 0.00000 -0.00011 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00023 -0.00012 0.00005 0.00006 -0.00012 -0.00014 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00010 -0.00011 0.00001 0.00011 -0.00012 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00003 -0.00005 0.00008 -0.00003 -0.00005 0.00008 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00008 0.00004 0.00006 -0.00005 -0.00001 -0.00005 0.00001 0.00006 -0.00005 0.00004 0.00001 -0.00001 -0.00005 -0.00013 0.00007 -0.00001 -0.00002 0.00017 -0.00008 0.00007 -0.00001 -0.00013 -0.00008 -0.00002 0.00017 -0.00076 -0.00042 -0.00165 -0.00131 -0.00074 -0.00042 -0.00164 -0.00133 0.00095 0.00066 0.00111 0.00082 0.00090 0.00061 0.00109 0.00080 0.00103 0.00073 0.00123 0.00093 -0.00012 0.00007 0.00016 0.00035 0.00001 0.00007 -0.00027 -0.00021 -0.00012 0.00007 0.00017 0.00036 0.00001 0.00007 -0.00028 -0.00021 0.00000 0.00006 -0.00018 -0.00013 0.00232 0.00237 0.00239 0.00251 0.00256 0.00258 0.00000 0.00006 -0.00018 -0.00012 0.00238 0.00240 0.00233 0.00256 0.00258 0.00251 0.00019 0.00027 0.00014 0.00021 0.00019 0.00027 0.00013 0.00021 0.00032 -0.00001 0.00024 -0.00009 -0.00024 -0.00030 -0.00036 -0.00016 -0.00022 -0.00027 0.00030 -0.00001 0.00022 -0.00009 -0.00030 -0.00036 -0.00024 -0.00022 -0.00027 -0.00015 -0.00041 -0.00008 -0.00047 -0.00013 -0.00040 -0.00008 -0.00045 -0.00014 2.64896 1.91840 1.91685 2.64897 1.91840 1.91685 2.89396 2.89398 2.09311 2.09311 2.69487 2.67976 2.69488 2.67975 2.67340 2.87764 2.67339 2.87763 2.66429 2.07426 2.66430 2.07426 2.70294 2.86869 2.70293 2.86870 2.68376 2.07598 2.68376 2.07598 2.08582 2.09189 2.09126 2.09189 2.09125 2.08582 2.09719 2.09717 2.08397 2.09717 2.08397 2.09719 2.10300 2.11341 2.06677 2.10300 2.11341 2.06677 2.01833 1.89641 1.90424 1.90421 1.89641 1.83553 2.13218 2.08860 2.06143 2.13213 2.08864 2.06143 2.07975 2.12844 2.07499 2.07976 2.12843 2.07499 2.15461 2.06149 2.06700 2.15461 2.06150 2.06700 2.06060 2.12207 2.10051 2.06061 2.12206 2.10051 2.13184 2.07621 2.07513 2.13183 2.07621 2.07513 2.10314 2.10192 2.07813 2.10314 2.10191 2.07813 1.93429 1.95236 1.95239 1.87713 1.87757 1.86616 1.95236 1.95239 1.93430 1.86616 1.87712 1.87757 1.95402 1.95427 1.93551 1.87208 1.87086 1.87271 1.95427 1.93551 1.95402 1.87271 1.87208 1.87086 -3.14083 0.00223 0.00128 -3.13884 -3.14086 0.00219 0.00127 -3.13887 2.38172 -0.80842 -1.75402 1.33903 0.23836 -2.95177 2.38280 -0.80740 0.23947 -2.95073 -1.75290 1.34009 3.09583 -0.04229 0.00205 -3.13606 -3.09363 0.06183 0.00138 -3.12634 3.09580 -0.04230 0.00208 -3.13602 -3.09360 0.06187 0.00135 -3.12636 -0.00439 3.13928 3.13383 -0.00568 -3.12300 -1.02829 1.06490 0.02206 2.11677 -2.07323 -0.00440 3.13927 3.13382 -0.00570 -1.02858 1.06460 -3.12329 2.11649 -2.07352 0.02178 -0.00251 3.14113 3.12517 -0.01437 -0.00250 3.14114 3.12516 -0.01437 -3.13994 0.00020 -0.00037 3.13977 2.08980 -2.09011 0.00111 -1.04970 1.05357 -3.13839 -3.13993 0.00022 -0.00037 3.13978 -2.09011 0.00110 2.08980 1.05358 -3.13839 -1.04969 -3.13980 0.00324 -0.00029 -3.14043 -3.13981 0.00322 -0.00029 -3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006447 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864856e-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 R40 R41 R42 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 38 39 15 40 41 4 5 20 21 6 8 7 9 12 16 13 17 10 22 11 23 14 18 15 19 14 24 15 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4017 1.0152 1.0143 1.4017 1.0152 1.0143 1.5314 1.5314 1.1076 1.1076 1.4261 1.418 1.4261 1.418 1.4147 1.5228 1.4147 1.5228 1.4099 1.0977 1.4099 1.0977 1.4303 1.5181 1.4303 1.5181 1.4202 1.0986 1.4202 1.0986 1.1038 1.107 1.1067 1.107 1.1067 1.1038 1.1098 1.1098 1.1028 1.1098 1.1028 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 38 15 15 40 4 4 4 5 5 20 3 3 6 3 3 7 4 4 12 5 5 13 4 4 10 5 5 11 8 8 14 9 9 15 6 6 14 7 7 15 1 1 10 2 2 11 6 6 6 26 26 27 7 7 7 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 38 39 39 40 41 41 5 20 21 20 21 21 6 8 8 7 9 9 12 16 16 13 17 17 10 22 22 11 23 23 14 18 18 15 19 19 14 24 24 15 25 25 10 12 12 11 13 13 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.4921 121.0868 118.421 120.492 121.0873 118.4206 115.6285 108.663 109.1017 109.0995 108.6633 105.1764 122.1655 119.6665 118.1123 122.1625 119.6695 118.1122 119.1601 121.9453 118.8944 119.1605 121.944 118.8953 123.45 118.115 118.4303 123.4497 118.1158 118.4299 118.0662 121.5853 120.3485 118.0665 121.5849 120.3486 122.1469 118.9614 118.8916 122.1468 118.9614 118.8917 120.5043 120.4317 119.064 120.5049 120.4313 119.0638 110.8243 111.8586 111.867 107.552 107.5794 106.9228 111.8584 111.8667 110.8248 106.9225 107.5519 107.5799 111.9646 111.9673 110.8971 107.2634 107.1828 107.3028 111.9673 110.8972 111.9644 107.3027 107.2635 107.1828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 39 39 40 40 41 41 5 5 20 20 21 21 4 4 20 20 21 21 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 16 16 4 4 4 12 12 12 5 5 17 17 5 5 5 13 13 13 4 4 22 22 5 5 23 23 8 8 18 18 8 8 8 14 14 14 9 9 19 19 9 9 9 15 15 15 6 6 24 24 7 7 25 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 10 10 10 10 11 11 11 11 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 10 12 10 12 11 13 11 13 6 8 6 8 6 8 7 9 7 9 7 9 12 16 12 16 10 22 10 22 13 17 13 17 11 23 11 23 14 24 14 24 26 27 28 26 27 28 15 25 15 25 29 30 31 29 30 31 14 18 14 18 15 19 15 19 1 12 1 12 32 33 34 32 33 34 2 13 2 13 35 36 37 35 36 37 1 10 1 10 2 11 2 -179.9128 0.1521 0.1678 -179.7673 -179.9155 0.1499 0.167 -179.7677 136.4077 -46.3569 -100.5614 76.674 13.6054 -169.1592 136.4614 -46.306 13.6612 -169.1063 -100.5046 76.728 177.3847 -2.4271 0.1082 -179.7036 -177.2523 3.539 0.0944 -179.1142 177.3833 -2.4276 0.1095 -179.7014 -177.2509 3.5409 0.0931 -179.1152 -0.2518 179.8641 179.5657 -0.3184 -179.0673 -59.0526 60.8775 1.1205 121.1352 -118.9347 -0.2521 179.8638 179.5647 -0.3195 -59.0697 60.8596 -179.0845 121.1189 -118.9518 1.1041 -0.1549 179.9578 179.0515 -0.8359 -0.1545 179.9586 179.0514 -0.8355 -179.9236 0.0124 -0.0348 179.9012 119.7505 -119.7373 0.0838 -60.1342 60.378 -179.801 -179.9224 0.0131 -0.0341 179.9014 -119.7373 0.0837 119.7505 60.3784 -179.8006 -60.1338 -179.8737 0.1903 0.0105 -179.9255 -179.8749 0.1895 0.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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 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 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15922 0.83113 0.82909 0.79531 0.96377 1.04546 1.10119 0.21702 0.28780 0.40407 1.15922 0.83113 0.82912 0.79537 0.96371 1.04518 1.10145 0.21695 0.28732 0.40455 1.17417 0.81404 0.71373 0.73312 0.87625 0.93042 0.90049 0.09871 0.31837 0.16824 1.17431 0.81387 0.74872 0.38760 0.87930 0.87448 0.86180 -0.03887 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0.81427 0.72289 0.72231 0.93342 0.90668 0.90943 0.24214 0.20144 0.19978 1.17415 0.81430 0.72277 0.72461 0.93256 0.90799 0.91017 0.27620 0.20463 0.19394 1.17415 0.81430 0.72277 0.72460 0.93257 0.90796 0.91020 0.27621 0.20457 0.19400 0.51152 0.28452 0.51152 0.28452 0.51905 0.23156 0.51904 0.23154 0.52130 0.25309 0.52130 0.25310 0.51297 0.26129 0.51482 0.26688 0.51177 0.25727 0.51482 0.26689 0.51177 0.25728 0.51296 0.26129 0.51036 0.25300 0.51391 0.26925 0.51325 0.24369 0.51391 0.26927 0.51325 0.24370 0.51035 0.25298 0.50717 0.21264 0.50716 0.20179 0.50717 0.21267 0.50716 0.20183 -0.0007 -0.0001 -0.2569 0.2569 -82.8065 -109.7388 -115.1778 2.2198 -0.0106 -0.0021 19.7679 -7.1644 -12.6035 2.2198 -0.0106 -0.0021 0.0915 0.0064 -18.9740 0.0673 0.0357 34.1500 -0.0168 -0.0121 -2.4220 35.2948 -4214.4373 -1201.6627 -1513.6107 103.5681 -0.0892 91.1671 -0.1310 0.1420 -0.1473 -1084.5941 -1217.7526 -454.3745 -0.0716 0.1487 92.3053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,8,9,12,13,3,6,7,10,11,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s8;s9;s6;s7;s1s10s12;s2s11s13;s6;s7;s10;s11;s3;s3;s8;s9;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.838849 0.000000 5.797061 5.797075 0.000000 4.267209 6.609594 1.531390 0.000000 6.609579 4.267213 1.531398 2.592116 0.000000 3.755325 7.786398 2.589231 1.426081 3.807654 0.000000 7.786902 3.755321 2.589200 3.807909 1.426080 5.088747 0.000000 3.725671 6.551407 2.550599 1.418022 3.075865 2.439310 4.099665 0.000000 6.550810 3.725682 2.550644 3.075569 1.418020 4.098948 2.439307 3.381736 0.000000 2.458893 7.636546 3.873321 2.490510 4.444577 2.868302 5.481769 1.409900 4.535189 0.000000 7.636023 2.458898 3.873357 4.444373 2.490509 5.481047 2.868294 4.535399 1.409906 5.595728 0.000000 2.449220 8.714386 3.872350 2.449712 4.961821 1.414692 6.245845 2.783609 5.074212 2.456947 6.373911 0.000000 8.714831 2.449218 3.872333 4.962018 2.449713 6.245681 1.414689 5.074982 2.783613 6.374686 2.456943 7.334243 0.000000 1.401739 8.673888 4.395429 2.865576 5.243839 2.481248 6.435206 2.435420 5.279856 1.430331 6.447698 1.420239 7.415865 0.000000 8.673884 1.401741 4.395441 5.243850 2.865578 6.434742 2.481245 5.280413 2.435425 6.448162 1.430326 7.415467 1.420242 7.447176 0.000000 4.977115 8.328822 3.047565 2.578893 4.340137 1.522799 5.565088 3.856973 4.681122 4.390352 6.050019 2.530250 6.749096 3.856919 6.978600 0.000000 8.329798 4.977121 3.047470 4.340573 2.578874 5.565438 1.522797 4.681981 3.856957 6.051030 4.390341 6.749697 2.530256 6.979479 3.856923 5.940595 0.000000 2.910670 7.979232 5.101059 3.879719 5.398925 4.386356 6.232499 2.556245 5.401613 1.518062 6.211955 3.853077 6.934082 2.558227 6.946750 5.908365 6.796377 0.000000 7.978197 2.910682 5.101108 5.398569 3.879716 6.231523 4.386349 5.401590 2.556245 6.211611 1.518064 6.932908 3.853076 6.945856 2.558225 6.795148 5.908356 6.712779 0.000000 6.206738 6.276652 1.107609 2.158127 2.163792 3.165284 2.671225 2.952862 3.447324 4.248810 4.649172 4.377912 4.077605 4.834782 4.899424 3.573735 2.534749 5.378273 5.992169 0.000000 6.276689 6.206769 1.107606 2.163811 2.158135 2.671209 3.164867 3.447379 2.953316 4.649227 4.249149 4.077614 4.377626 4.899457 4.834807 2.534700 3.572907 5.992238 5.378811 1.759522 0.000000 4.612758 5.831777 2.718445 2.163944 2.772112 3.428197 3.501492 1.097666 3.155220 2.160159 4.097841 3.881181 4.344863 3.427738 4.618779 4.737899 4.104736 2.747286 5.081316 2.977135 3.772204 0.000000 5.830602 4.612762 2.718526 2.771540 2.163950 3.500464 3.428198 3.154751 1.097665 4.097061 2.160157 4.343636 3.881184 4.617663 3.427737 4.103783 4.737886 5.080735 2.747274 3.772147 2.977941 3.254902 0.000000 2.672430 9.656082 4.756249 3.441841 5.905615 2.171009 7.214623 3.882171 5.971975 3.448723 7.266972 1.098564 8.314503 2.175219 8.364020 2.708136 7.692235 4.730736 7.731769 5.250601 4.772656 4.979734 5.162508 0.000000 9.656803 2.672428 4.756218 5.905905 3.441841 7.214584 2.171006 5.972887 3.882175 7.267972 3.448721 8.314686 1.098565 8.364651 2.175223 7.691703 2.708150 7.733231 4.730738 4.772658 5.250165 5.163836 4.979736 9.306808 0.000000 4.903408 9.315341 4.136239 3.486067 5.408519 2.175374 6.660365 4.614458 5.637642 4.869357 6.979560 2.607081 7.824156 4.027082 7.986875 1.103755 7.034431 6.358268 7.589158 4.631852 3.627200 5.589385 4.942193 2.313216 8.781747 0.000000 5.679695 7.758458 3.033618 2.911122 4.054531 2.190795 5.299104 4.240046 4.206841 4.925560 5.488388 3.280584 6.356324 4.528393 6.460967 1.106986 5.850594 6.419807 6.148220 3.763299 2.279804 5.001786 3.609139 3.491581 7.324295 1.783435 0.000000 5.660518 8.583834 3.025632 2.922844 4.453062 2.190647 5.484364 4.244765 5.087458 4.919516 6.462070 3.267502 6.768761 4.514733 7.207721 1.106656 5.582762 6.412817 7.384608 3.231126 2.426872 5.016399 4.719126 3.472832 7.613872 1.783481 1.778565 0.000000 7.760061 5.679584 3.033738 4.055413 2.911205 5.300130 2.190792 4.207993 4.240100 5.489803 4.925549 6.357643 3.280494 6.462449 4.528324 5.851369 1.106989 6.149685 6.419796 2.279769 3.762768 3.610072 5.001881 7.325635 3.491434 6.909244 5.963809 5.466135 0.000000 8.584198 5.660640 3.025277 4.453047 2.922699 5.484228 2.190641 5.087802 4.244654 6.462510 4.919491 6.768815 3.267605 7.208017 4.514803 5.582328 1.106655 7.385254 6.412791 2.427000 3.229876 4.719590 5.016248 7.613853 3.473015 6.654990 5.465000 5.075241 1.778562 0.000000 9.316635 4.903433 4.136149 5.409046 3.486061 6.660758 2.175378 5.638756 4.614461 6.980904 4.869366 7.824887 2.607102 7.988015 4.027105 7.034338 1.103755 7.590871 6.358281 3.627244 4.630947 4.943482 5.589389 8.782378 2.313245 8.129098 6.908264 6.655335 1.783435 1.783484 0.000000 2.911744 8.197083 5.802328 4.539757 5.979553 4.911717 6.885547 3.296399 5.728404 2.190085 6.412203 4.228530 7.454414 2.893301 7.263990 6.404455 7.614979 1.109800 6.662645 6.227117 6.627900 3.517106 5.285214 4.989674 8.294846 6.762497 6.829640 7.048962 7.058386 8.221107 8.399268 0.000000 2.914530 8.961921 5.782318 4.539372 6.238058 4.911844 7.005473 3.296329 6.389043 2.190094 7.247891 4.230547 7.785092 2.894949 7.915328 6.402472 7.384515 1.109767 7.807797 5.901405 6.665644 3.524120 6.088958 4.992561 8.525235 6.765679 7.053587 6.814755 6.616401 7.941574 8.163844 1.787244 0.000000 3.997466 7.294969 5.033028 4.072929 5.081019 4.886980 5.707721 2.655375 5.129068 2.171391 5.782049 4.628166 6.284452 3.473733 6.337537 6.391895 6.261999 1.102792 6.364422 5.236844 6.030969 2.381961 5.019699 5.598645 6.996956 6.986243 6.814312 6.812892 5.612693 6.979598 6.946520 1.780709 1.782057 0.000000 8.960640 2.914553 5.782361 6.237605 4.539375 7.004275 4.911839 6.388971 3.296331 7.247447 2.190095 7.783653 4.230549 7.914232 2.894952 7.382974 6.402463 7.807745 1.109767 6.665705 5.901885 6.089562 3.524108 8.523423 4.992565 8.161724 6.614576 7.940687 7.053578 6.814769 6.765652 7.754575 8.901376 7.466930 0.000000 7.293461 3.997477 5.033088 5.080509 4.072926 5.706564 4.886972 5.128745 2.655374 5.781294 2.171393 6.282963 4.628165 6.336230 3.473732 6.260717 6.391881 6.363929 1.102792 6.030892 5.237571 5.019964 2.381948 6.995180 5.598646 6.944688 5.611389 6.978869 6.814334 6.812816 6.986251 6.214194 7.466420 6.189591 1.782056 0.000000 8.196385 2.911744 5.802374 5.979356 4.539750 6.884828 4.911708 5.728551 3.296398 6.412112 2.190084 7.453552 4.228528 7.263403 2.893295 7.614002 6.404451 6.662915 1.109800 6.627701 6.227636 5.285902 3.517095 8.293723 4.989676 8.397856 7.057163 8.220654 6.829595 7.048943 6.762557 6.520071 7.754928 6.214931 1.787246 1.780709 0.000000 1.015157 10.618190 6.371407 4.853908 7.287646 4.069213 8.522086 4.539334 7.213297 3.380062 8.338154 2.659326 9.490389 2.107016 9.435085 5.057104 9.049532 3.925367 8.628204 6.798775 6.709522 5.498257 6.414676 2.446386 10.457007 4.759237 5.789740 5.766581 8.508225 9.211003 10.070787 3.865905 3.868260 5.012462 9.560720 7.867997 8.909666 0.000000 1.014337 10.019659 6.381251 4.876695 7.055950 4.586439 8.150431 4.071487 6.961402 2.676348 7.938962 3.372958 8.994584 2.112355 8.924681 5.898025 8.702739 2.551627 8.234279 6.750672 6.977545 4.788222 6.304803 3.684349 9.897975 5.891528 6.571665 6.553938 8.078973 9.064741 9.631558 2.374164 2.379125 3.645783 9.262179 7.594202 8.319158 1.743444 0.000000 10.618436 1.015157 6.371403 7.287741 4.853907 8.521698 4.069203 7.214016 4.539341 8.338867 3.380064 9.490116 2.659319 9.435297 2.107017 9.048631 5.057107 8.629468 3.925379 6.709487 6.798666 6.415938 5.498258 10.456467 2.446379 10.069608 8.506614 9.210717 5.789583 5.766751 4.759258 8.910575 9.562298 7.869719 3.868294 5.012473 3.865898 11.424372 10.776282 0.000000 10.019398 1.014338 6.381287 7.055884 4.876709 8.149791 4.586441 6.961881 4.071510 7.939308 2.676366 8.993933 3.372962 8.924466 2.112362 8.701646 5.898034 8.235132 2.551653 6.977507 6.750855 6.305886 4.788238 9.897017 3.684348 9.630068 8.077337 9.064268 6.571573 6.554046 5.891555 8.319678 9.263243 7.595567 2.379163 3.645809 2.374177 10.775753 10.177464 1.743442 0.000000 0.5939197 0.1958124 0.1806399 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= 228 228 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11203 LenP2D= 35578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.051194927875 -769.198901992640 -0.147707064765 -769.447353504276 -0.248451511636 -769.445180480491 0.002173023784 -769.471869085918 -0.026688605427 -769.472420300772 -0.000551214853 -769.472437843730 -0.000017542959 -769.472446942177 -0.000009098447 -769.472756910298 -0.000309968121 -769.472757978975 -0.000001068677 -769.472757938205 0.000000040770 -769.472758557091 -0.000000618886 -769.472758577989 -0.000000020897 -769.472758578612 -0.000000000623 -769.472758578762 -0.000000000150 -769.472758578777 -0.000000000015 -769.472758579 16 7.662358567892e+02 -4.549196900582e+03 1.633107708546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56619816e-04 -2.24861373e-05 -1.01071268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1 1 1 1 0.006439185 -0.007559870 -0.007604363 -0.006438121 0.007556473 -0.007626855 -0.000003545 -0.000001114 -0.015296297 0.004076456 0.001172697 -0.004511673 -0.004082198 -0.001192710 -0.004517293 -0.001902808 0.002866632 -0.001571774 0.001896808 -0.002860131 -0.001571516 0.001070581 -0.000882582 -0.001888604 -0.001052276 0.000893453 -0.001869440 0.000502628 -0.001153530 0.001089641 -0.000518722 0.001168128 0.001084832 0.002005659 -0.002815950 0.002764075 -0.001999104 0.002817325 0.002772013 -0.010186750 0.004580356 0.008390685 0.010203614 -0.004579486 0.008400469 0.003775954 0.008167483 -0.007681674 -0.003773688 -0.008181735 -0.007671798 0.000717243 -0.002986272 0.008256929 -0.000715964 0.002981188 0.008257442 0.000099159 0.007048362 0.003347535 -0.000106247 -0.007048629 0.003353205 0.001873955 -0.002182598 0.001370370 -0.001873409 0.002181020 0.001367286 -0.005441228 0.005341858 -0.000599056 0.005442092 -0.005341429 -0.000597789 -0.002363581 0.004369971 0.001504727 -0.002377353 0.002358957 -0.000895179 -0.003067103 0.000296309 -0.005093756 0.002378996 -0.002357210 -0.000896763 0.003074265 -0.000299687 -0.005093226 0.002361721 -0.004367427 0.001503056 -0.002855208 0.001010966 0.004936891 -0.006923795 -0.004837400 0.000721660 0.002595619 -0.001134084 -0.001751330 0.006921330 0.004840571 0.000714973 -0.002596777 0.001132237 -0.001752887 0.002855626 -0.001006340 0.004932375 -0.006247481 0.010376142 -0.002465473 -0.000675209 -0.008822447 0.009324953 0.006237609 -0.010373833 -0.002452468 0.000672066 0.008824337 0.009316097 0.015296297 0.004780368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.490177564655 -769.490497373822 -0.000319809167 -769.490497492022 -0.000000118200 -769.490593129518 -0.000095637496 -769.490592882953 0.000000246566 -769.490593654724 -0.000000771772 -769.490593823216 -0.000000168491 -769.490593875431 -0.000000052215 -769.490593875933 -0.000000000502 -769.490593876141 -0.000000000208 -769.490593876151 -0.000000000010 -769.490593876 11 7.653722072520e+02 -4.508426422239e+03 1.613369698806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.993014 -13.993010 -9.928239 -9.928234 -9.891973 -9.891966 -9.888293 -9.888287 -9.884107 -9.884103 -9.880057 -9.879723 -9.879707 -9.877841 -9.877841 -9.876792 -9.876789 -9.875070 -9.875065 -0.824676 -0.824572 -0.755696 -0.743838 -0.696266 -0.692707 -0.676603 -0.638562 -0.637398 -0.634450 -0.594985 -0.575899 -0.571316 -0.534822 -0.523719 -0.504462 -0.488389 -0.462112 -0.460709 -0.437155 -0.437149 -0.399779 -0.398688 -0.394865 -0.369095 -0.368292 -0.366293 -0.360137 -0.358741 -0.352958 -0.352445 -0.344857 -0.344623 -0.335728 -0.334901 -0.320433 -0.313690 -0.313181 -0.303876 -0.302023 -0.287691 -0.284651 -0.274971 -0.268687 -0.245347 -0.233913 -0.193261 -0.189844 -0.153819 -0.146141 -0.013726 -0.004251 0.000135 0.005199 0.062597 0.063215 0.095250 0.099003 0.099067 0.105482 0.111485 0.117727 0.122617 0.126049 0.133642 0.134611 0.146224 0.149947 0.150921 0.160683 0.161285 0.164913 0.166510 0.169515 0.176071 0.180674 0.186551 0.191368 0.192956 0.200820 0.205212 0.209558 0.222040 0.225844 0.232178 0.233783 0.254745 0.256775 0.257815 0.266776 0.268159 0.270081 0.281968 0.285403 0.290577 0.302117 0.310671 0.314035 0.325589 0.325663 0.334815 0.337115 0.344725 0.357643 0.360291 0.363105 0.384268 0.386230 0.390658 0.394739 0.401912 0.406073 0.409308 0.413221 0.413244 0.417870 0.427526 0.434818 0.437595 0.440272 0.447757 0.451892 0.454773 0.455209 0.475828 0.476456 0.486282 0.491682 0.493545 0.509850 0.524156 0.526089 0.550264 0.563226 0.567189 0.580106 0.588154 0.600392 0.613078 0.621468 0.632225 0.655341 0.664650 0.685695 0.710146 0.711609 0.739196 0.742433 0.749345 0.791851 0.802357 0.837081 0.845645 0.869352 0.877801 0.891868 0.901663 0.909353 0.914087 0.915982 0.945267 0.966169 0.996217 1.020443 1.031485 1.031704 1.051871 1.058902 1.059601 1.072405 1.072610 1.074939 1.079324 1.098220 1.106139 1.124808 1.141597 1.144908 1.147952 1.158871 1.186088 1.201158 1.224373 1.231586 1.239103 1.265101 1.325932 1.330460 1.367168 1.374759 1.402503 1.422187 1.460932 1.465541 1.474459 1.503454 22.321559 22.390981 22.563442 22.579695 22.628430 22.630319 22.648967 22.657531 22.663254 22.666101 22.704834 22.718371 22.726589 22.768242 22.774555 22.840774 22.843591 31.510669 31.511725 22.047226 22.047227 15.956441 15.956579 15.955327 15.955827 15.954901 15.955225 15.956256 15.956265 15.955777 15.954781 15.954694 15.955841 15.955908 15.953870 15.954062 15.953484 15.953484 1.827545 1.830021 1.502605 1.554496 1.505251 1.489156 1.516273 1.537961 1.380490 1.534955 1.561882 1.533571 1.547082 1.410810 1.328360 1.484072 1.563370 1.292948 1.319812 1.376937 1.365530 1.276979 1.266412 1.306682 1.212096 0.960393 1.065681 1.013390 1.100391 1.167124 1.072434 1.112586 1.077091 1.324887 1.327915 1.148405 1.218582 1.250195 1.117118 1.140824 1.403224 1.543820 1.487258 1.467004 1.247757 1.281826 1.174113 1.186541 1.463930 1.475146 1.354036 1.439537 1.540864 1.548040 1.247280 1.255337 1.162469 1.143599 1.130674 1.135470 1.327296 1.465890 1.325180 1.164262 1.096258 1.127272 1.176940 1.056670 0.985854 1.086471 1.004649 1.111212 1.096269 1.139624 1.013621 1.236298 0.965628 1.051453 1.269261 1.206938 1.171377 1.164307 1.452969 1.621179 1.417761 1.538544 1.109639 1.320977 1.444003 1.449888 1.382385 1.451542 1.487152 1.426973 1.241080 1.218918 0.938145 1.191879 1.355976 1.380909 1.474333 1.433680 1.557708 1.643254 2.270141 2.087176 1.638511 1.699215 2.013619 2.367183 2.388675 2.099862 2.050527 2.320317 2.264689 2.318480 1.868764 1.914038 1.912111 1.591133 1.716432 1.627979 2.114093 1.911972 2.093903 2.458617 2.241030 1.641980 1.770058 2.036346 2.267075 2.117924 2.325451 1.869757 1.811634 1.735288 2.077295 2.318142 2.331737 2.669832 2.453660 2.705815 3.317627 2.632360 2.303090 2.223452 2.427359 2.188457 2.388546 2.246461 2.400543 2.757033 2.767691 2.838703 2.416913 2.815062 2.849596 2.598737 2.853418 3.041721 2.997602 3.029637 2.918796 2.756879 3.077740 2.946878 2.958889 2.843508 2.611892 2.824296 2.674208 2.721301 2.562012 2.815407 2.623674 2.825439 2.699734 2.690223 2.790454 3.032558 2.640259 2.824007 2.749203 2.790246 2.936628 2.733176 2.649283 2.633193 2.873046 2.942116 2.732191 3.192000 3.191089 3.172322 2.900254 3.199245 57.412578 57.410412 57.415894 57.414987 57.403755 57.401686 57.402477 57.401778 57.389917 57.393693 57.408817 57.396014 57.387234 57.397872 57.397726 57.384308 57.387674 80.070865 80.070849 7.653722072520D+02 PT4652.100S Tue Dec 5 16:41:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H -0.634063 -0.633996 -0.727538 0.384937 0.384947 0.223643 0.223591 -0.594881 -0.594922 0.396761 0.396817 -0.543548 -0.543451 0.197054 0.196936 -0.826550 -0.826508 -0.861331 -0.861318 0.203954 0.203968 0.249394 0.249414 0.225612 0.225597 0.225740 0.218301 0.230963 0.218290 0.230950 0.225746 0.236645 0.216836 0.243055 0.216821 0.243048 0.236671 0.280194 0.291043 0.280168 0.291012 0.00000 -9.89197 -9.88829 -9.88829 -9.88411 -9.88410 -9.88006 -9.87972 -9.87971 -9.87784 -9.87784 -9.87679 -9.87679 -9.87507 -9.87506 -0.82468 -0.82457 -0.75570 -0.74384 -0.69627 -0.69271 -0.67660 -0.63856 -0.63740 -0.63445 -0.59499 -0.57590 -0.57132 -0.53482 -0.52372 -0.50446 -0.48839 -0.46211 -0.46071 -0.43715 -0.43715 -0.39978 -0.39869 -0.39486 -0.36910 -0.36829 -0.36629 -0.36014 -0.35874 -0.35296 -0.35244 -0.34486 -0.34462 -0.33573 -0.33490 -0.32043 -0.31369 -0.31318 -0.30388 -0.30202 -0.28769 -0.28465 -0.27497 -0.26869 -0.24535 -0.23391 -0.19326 -0.18984 -0.15382 -0.14614 -0.01373 -0.00425 0.00014 0.00520 0.06260 0.06322 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0.01394 0.00473 0.00202 0.00124 0.00012 -0.00361 -0.00285 0.00081 0.04220 -0.03454 -0.00234 -0.00206 0.02405 -0.02387 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 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 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 39 H 1S 2S 40 H 1S 2S 41 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 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 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15902 0.83142 0.80847 0.75962 0.99476 1.09363 1.06764 0.25665 0.38031 0.35378 1.15902 0.83142 0.80847 0.75962 0.99467 1.09356 1.06781 0.25652 0.38020 0.35403 1.17420 0.81407 0.71405 0.74699 0.86341 0.93471 0.89816 0.10057 0.27385 0.19177 1.17434 0.81393 0.74455 0.42563 0.87393 0.85831 0.86342 -0.07320 -0.04928 -0.01542 1.17434 0.81393 0.74456 0.42560 0.87395 0.85835 0.86336 -0.07333 -0.04946 -0.01508 1.17440 0.81390 0.75083 0.43886 0.89471 0.83799 0.84336 -0.09498 0.01143 0.03472 1.17440 0.81390 0.75083 0.43887 0.89476 0.83801 0.84328 -0.09511 0.01142 0.03487 1.17437 0.81389 0.74812 0.57552 0.90238 0.85304 0.86406 0.15987 0.28031 0.21439 1.17437 0.81389 0.74812 0.57553 0.90244 0.85308 0.86396 0.15984 0.28028 0.21447 1.17431 0.81400 0.74553 0.39128 0.89590 0.84806 0.86174 -0.09886 -0.00319 0.04381 1.17431 0.81400 0.74554 0.39128 0.89593 0.84807 0.86170 -0.09903 -0.00325 0.04403 1.17430 0.81405 0.74090 0.54825 0.90353 0.86657 0.87090 0.24415 0.24074 0.24318 1.17430 0.81405 0.74090 0.54825 0.90357 0.86658 0.87085 0.24413 0.24068 0.24328 1.17441 0.81396 0.76258 0.36574 0.82847 0.87921 0.85534 -0.03711 -0.00606 0.03238 1.17441 0.81396 0.76258 0.36573 0.82850 0.87927 0.85526 -0.03722 -0.00614 0.03257 1.17420 0.81428 0.72270 0.73393 0.92901 0.90057 0.89846 0.27392 0.21118 0.20139 1.17420 0.81428 0.72270 0.73393 0.92901 0.90054 0.89848 0.27395 0.21111 0.20142 1.17420 0.81431 0.72089 0.73779 0.92974 0.90300 0.89541 0.28541 0.20927 0.18599 1.17420 0.81431 0.72089 0.73779 0.92975 0.90297 0.89543 0.28545 0.20919 0.18602 0.51393 0.25578 0.51393 0.25574 0.51660 0.23789 0.51660 0.23788 0.51699 0.27021 0.51699 0.27021 0.51330 0.25940 0.50913 0.26301 0.50974 0.25834 0.50913 0.26302 0.50974 0.25834 0.51330 0.25940 0.50827 0.27196 0.50832 0.27192 0.51133 0.24752 0.50832 0.27192 0.51133 0.24752 0.50827 0.27196 0.49702 0.20408 0.49720 0.18574 0.49702 0.20409 0.49720 0.18574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H -0.705313 -0.705314 -0.711777 0.383786 0.383782 0.294774 0.294776 -0.585943 -0.585983 0.327419 0.327438 -0.646569 -0.646584 0.331077 0.331084 -0.859638 -0.859618 -0.856014 -0.856016 0.230289 0.230334 0.245508 0.245526 0.212797 0.212796 0.227295 0.227857 0.231925 0.227847 0.231923 0.227297 0.219768 0.219761 0.241148 0.219760 0.241150 0.219765 0.298891 0.317055 0.298890 0.317053 0.00000 -1.58941065e-05 4.59082253e-04 7.21881854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0012 1.8348 1.8348 -84.3639 -111.8768 -106.7434 -5.4845 -0.0036 0.0042 16.6308 -10.8821 -5.7487 -5.4845 -0.0036 0.0042 0.1353 0.0114 6.7698 0.0409 0.0664 87.2041 0.0015 0.0058 -2.2246 24.0457 -4705.2957 -1081.4771 -1613.5002 -127.0961 0.1291 128.5489 -0.1816 0.2103 -0.1784 -1127.7957 -1128.4403 -453.3685 0.0441 0.1158 77.2006 0 -769.4905939 7.315E-9 1.721E-5 12.3645746,-8.0905779,-4.2739967,-4.0776053,-0.0026413,0.003118 C01 [X(C17H22N2)] -0.0000159 0.0004591 0.7218819 @ -0.000008530 -0.000011711 0.000006008 0.000008385 0.000012100 0.000005606 -0.000001307 -0.000000969 0.000005274 -0.000022547 0.000018869 0.000006431 0.000021533 -0.000015965 0.000009331 0.000008201 -0.000010430 -0.000018798 -0.000005947 0.000010325 -0.000020334 0.000000175 -0.000008451 0.000016463 -0.000000123 0.000008613 0.000016911 -0.000015731 -0.000005667 0.000039880 0.000015385 0.000005973 0.000039140 -0.000028567 -0.000014487 0.000031402 0.000028937 0.000014381 0.000031067 0.000056392 0.000011201 -0.000073421 -0.000057124 -0.000012916 -0.000073325 -0.000006313 -0.000031010 -0.000001358 0.000007291 0.000031119 -0.000000893 0.000021225 -0.000000760 0.000010663 -0.000021173 0.000000739 0.000010548 -0.000011476 -0.000009009 -0.000004783 0.000010835 0.000009296 -0.000006061 -0.000007607 0.000000515 -0.000004515 0.000007550 -0.000000701 -0.000004435 0.000001487 -0.000001666 -0.000011010 -0.000001516 0.000001510 -0.000010999 -0.000003121 0.000008639 -0.000000366 0.000014508 0.000003016 0.000000198 -0.000009829 0.000003993 0.000012563 -0.000014415 -0.000003408 0.000000236 0.000010169 -0.000004226 0.000012536 0.000003112 -0.000008948 -0.000000528 -0.000007580 0.000007551 -0.000013600 -0.000002757 -0.000002677 0.000004742 -0.000003517 -0.000005641 -0.000015069 0.000002745 0.000002522 0.000004635 0.000003507 0.000005590 -0.000015060 0.000007606 -0.000007506 -0.000013486 -0.000003565 0.000015027 0.000008619 -0.000006458 -0.000005066 0.000003680 0.000003667 -0.000014926 0.000008461 0.000006494 0.000005160 0.000003646 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,8,9,12,13,3,6,7,10,11,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s8;s9;s6;s7;s1s10s12;s2s11s13;s6;s7;s10;s11;s3;s3;s8;s9;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000220590 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:16,17,18,19,8,9,12,13,3,6,7,10,11,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s8;s9;s6;s7;s1s10s12;s2s11s13;s6;s7;s10;s11;s3;s3;s8;s9;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25468.inp" -scrdir="/scratch/" chk=000220590-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 000220590 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 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 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 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 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 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| 0.000120 0.000041 0.066209 0.027039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.766676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.1939423304 234 544 234 69 69 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,8,9,12,13,3,6,7,10,11,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s8;s9;s6;s7;s1s10s12;s2s11s13;s6;s7;s10;s11;s3;s3;s8;s9;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.838848 0.000000 5.797061 5.797075 0.000000 4.267209 6.609593 1.531389 0.000000 6.609579 4.267213 1.531398 2.592116 0.000000 3.755325 7.786397 2.589231 1.426081 3.807653 0.000000 7.786902 3.755320 2.589201 3.807909 1.426080 5.088747 0.000000 3.725671 6.551407 2.550600 1.418023 3.075864 2.439311 4.099664 0.000000 6.550810 3.725682 2.550644 3.075569 1.418021 4.098948 2.439306 3.381736 0.000000 2.458893 7.636546 3.873321 2.490510 4.444576 2.868302 5.481769 1.409901 4.535189 0.000000 7.636023 2.458898 3.873357 4.444373 2.490509 5.481046 2.868293 4.535399 1.409906 5.595728 0.000000 2.449220 8.714385 3.872349 2.449711 4.961821 1.414692 6.245844 2.783609 5.074212 2.456946 6.373911 0.000000 8.714831 2.449218 3.872333 4.962018 2.449713 6.245681 1.414688 5.074982 2.783613 6.374686 2.456943 7.334242 0.000000 1.401739 8.673888 4.395429 2.865576 5.243839 2.481248 6.435206 2.435420 5.279856 1.430330 6.447697 1.420239 7.415866 0.000000 8.673884 1.401741 4.395441 5.243850 2.865579 6.434742 2.481245 5.280412 2.435425 6.448161 1.430326 7.415466 1.420242 7.447176 0.000000 4.977116 8.328821 3.047565 2.578893 4.340137 1.522800 5.565089 3.856973 4.681121 4.390352 6.050019 2.530250 6.749096 3.856919 6.978600 0.000000 8.329798 4.977121 3.047470 4.340573 2.578873 5.565438 1.522798 4.681981 3.856957 6.051031 4.390341 6.749696 2.530257 6.979479 3.856924 5.940595 0.000000 2.910670 7.979231 5.101060 3.879719 5.398925 4.386356 6.232499 2.556244 5.401614 1.518062 6.211955 3.853076 6.934082 2.558227 6.946749 5.908365 6.796377 0.000000 7.978197 2.910681 5.101108 5.398569 3.879717 6.231523 4.386348 5.401589 2.556245 6.211610 1.518064 6.932908 3.853076 6.945856 2.558225 6.795148 5.908356 6.712779 0.000000 6.206737 6.276652 1.107609 2.158126 2.163792 3.165284 2.671226 2.952862 3.447324 4.248810 4.649172 4.377911 4.077605 4.834782 4.899424 3.573734 2.534750 5.378272 5.992169 0.000000 6.276689 6.206768 1.107605 2.163811 2.158135 2.671209 3.164867 3.447379 2.953316 4.649227 4.249149 4.077614 4.377626 4.899458 4.834807 2.534700 3.572906 5.992238 5.378812 1.759521 0.000000 4.612758 5.831777 2.718445 2.163944 2.772112 3.428196 3.501492 1.097666 3.155220 2.160159 4.097841 3.881181 4.344863 3.427738 4.618779 4.737899 4.104736 2.747286 5.081316 2.977135 3.772204 0.000000 5.830602 4.612762 2.718526 2.771539 2.163950 3.500464 3.428197 3.154750 1.097665 4.097060 2.160157 4.343635 3.881184 4.617663 3.427737 4.103783 4.737886 5.080734 2.747275 3.772147 2.977941 3.254902 0.000000 2.672430 9.656082 4.756249 3.441842 5.905615 2.171010 7.214623 3.882172 5.971975 3.448723 7.266972 1.098565 8.314503 2.175220 8.364020 2.708136 7.692236 4.730736 7.731769 5.250601 4.772657 4.979734 5.162508 0.000000 9.656803 2.672428 4.756218 5.905905 3.441842 7.214584 2.171006 5.972887 3.882175 7.267972 3.448721 8.314686 1.098564 8.364651 2.175224 7.691703 2.708150 7.733232 4.730738 4.772658 5.250164 5.163836 4.979736 9.306808 0.000000 4.903408 9.315341 4.136239 3.486068 5.408520 2.175374 6.660366 4.614459 5.637642 4.869357 6.979560 2.607082 7.824156 4.027082 7.986876 1.103756 7.034432 6.358268 7.589158 4.631851 3.627201 5.589385 4.942193 2.313216 8.781748 0.000000 5.679695 7.758457 3.033617 2.911121 4.054530 2.190794 5.299104 4.240046 4.206840 4.925560 5.488387 3.280584 6.356323 4.528393 6.460966 1.106986 5.850593 6.419806 6.148219 3.763299 2.279804 5.001785 3.609138 3.491581 7.324294 1.783436 0.000000 5.660518 8.583833 3.025632 2.922843 4.453062 2.190647 5.484364 4.244766 5.087458 4.919516 6.462069 3.267502 6.768761 4.514733 7.207721 1.106656 5.582761 6.412817 7.384608 3.231125 2.426872 5.016398 4.719125 3.472832 7.613872 1.783481 1.778565 0.000000 7.760060 5.679584 3.033739 4.055413 2.911205 5.300130 2.190792 4.207992 4.240100 5.489803 4.925549 6.357643 3.280494 6.462449 4.528325 5.851370 1.106989 6.149685 6.419796 2.279769 3.762768 3.610071 5.001881 7.325635 3.491435 6.909245 5.963809 5.466135 0.000000 8.584197 5.660640 3.025276 4.453047 2.922698 5.484228 2.190641 5.087801 4.244654 6.462510 4.919490 6.768815 3.267605 7.208016 4.514804 5.582328 1.106655 7.385254 6.412791 2.427000 3.229875 4.719590 5.016247 7.613853 3.473015 6.654990 5.464999 5.075240 1.778562 0.000000 9.316635 4.903432 4.136150 5.409046 3.486061 6.660758 2.175379 5.638755 4.614461 6.980904 4.869366 7.824887 2.607102 7.988015 4.027106 7.034338 1.103755 7.590870 6.358281 3.627245 4.630947 4.943482 5.589389 8.782378 2.313245 8.129098 6.908264 6.655335 1.783435 1.783485 0.000000 2.911743 8.197083 5.802328 4.539758 5.979553 4.911717 6.885547 3.296399 5.728404 2.190085 6.412203 4.228530 7.454414 2.893301 7.263989 6.404455 7.614979 1.109800 6.662646 6.227117 6.627900 3.517106 5.285214 4.989674 8.294847 6.762497 6.829640 7.048962 7.058385 8.221106 8.399267 0.000000 2.914530 8.961921 5.782318 4.539373 6.238057 4.911844 7.005474 3.296329 6.389043 2.190094 7.247891 4.230546 7.785092 2.894949 7.915328 6.402472 7.384515 1.109767 7.807797 5.901405 6.665644 3.524121 6.088958 4.992561 8.525236 6.765679 7.053587 6.814755 6.616401 7.941573 8.163844 1.787244 0.000000 3.997465 7.294969 5.033028 4.072929 5.081019 4.886979 5.707721 2.655374 5.129068 2.171390 5.782050 4.628165 6.284453 3.473733 6.337537 6.391895 6.261999 1.102791 6.364422 5.236843 6.030969 2.381961 5.019698 5.598645 6.996956 6.986243 6.814311 6.812891 5.612692 6.979598 6.946520 1.780708 1.782057 0.000000 8.960640 2.914554 5.782361 6.237605 4.539375 7.004274 4.911838 6.388970 3.296331 7.247447 2.190095 7.783652 4.230549 7.914231 2.894951 7.382973 6.402463 7.807745 1.109767 6.665704 5.901885 6.089562 3.524108 8.523423 4.992565 8.161724 6.614575 7.940686 7.053578 6.814769 6.765652 7.754575 8.901376 7.466930 0.000000 7.293461 3.997477 5.033088 5.080509 4.072926 5.706563 4.886972 5.128745 2.655374 5.781294 2.171394 6.282962 4.628165 6.336230 3.473732 6.260717 6.391881 6.363930 1.102792 6.030892 5.237571 5.019965 2.381948 6.995180 5.598646 6.944688 5.611388 6.978868 6.814334 6.812816 6.986251 6.214195 7.466421 6.189591 1.782055 0.000000 8.196385 2.911743 5.802374 5.979356 4.539750 6.884827 4.911707 5.728551 3.296398 6.412112 2.190084 7.453551 4.228528 7.263402 2.893294 7.614002 6.404451 6.662915 1.109800 6.627701 6.227636 5.285902 3.517095 8.293723 4.989676 8.397856 7.057162 8.220653 6.829594 7.048943 6.762557 6.520072 7.754928 6.214931 1.787246 1.780709 0.000000 1.015157 10.618189 6.371407 4.853908 7.287646 4.069213 8.522085 4.539334 7.213296 3.380062 8.338154 2.659326 9.490388 2.107016 9.435084 5.057104 9.049532 3.925367 8.628204 6.798774 6.709522 5.498256 6.414675 2.446386 10.457007 4.759237 5.789740 5.766581 8.508224 9.211002 10.070786 3.865904 3.868260 5.012461 9.560719 7.867997 8.909665 0.000000 1.014337 10.019659 6.381251 4.876695 7.055950 4.586439 8.150431 4.071487 6.961402 2.676348 7.938963 3.372958 8.994584 2.112355 8.924681 5.898025 8.702739 2.551627 8.234279 6.750672 6.977545 4.788223 6.304803 3.684349 9.897975 5.891528 6.571665 6.553938 8.078973 9.064741 9.631558 2.374165 2.379125 3.645783 9.262180 7.594203 8.319158 1.743444 0.000000 10.618436 1.015157 6.371404 7.287741 4.853907 8.521698 4.069202 7.214016 4.539341 8.338867 3.380064 9.490116 2.659319 9.435297 2.107017 9.048631 5.057107 8.629469 3.925379 6.709487 6.798665 6.415938 5.498258 10.456467 2.446378 10.069609 8.506614 9.210716 5.789583 5.766751 4.759257 8.910576 9.562299 7.869719 3.868295 5.012473 3.865899 11.424372 10.776282 0.000000 10.019398 1.014338 6.381287 7.055884 4.876709 8.149790 4.586440 6.961880 4.071510 7.939308 2.676366 8.993933 3.372961 8.924466 2.112361 8.701645 5.898033 8.235132 2.551653 6.977507 6.750855 6.305885 4.788238 9.897017 3.684348 9.630069 8.077337 9.064268 6.571573 6.554046 5.891555 8.319678 9.263243 7.595567 2.379164 3.645810 2.374177 10.775753 10.177464 1.743442 0.000000 C17H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,8,9,12,13,3,6,7,10,11,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s8;s9;s6;s7;s1s10s12;s2s11s13;s6;s7;s10;s11;s3;s3;s8;s9;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5939197 0.1958124 0.1806399 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= 12561 NPrTT= 63300 LenC2= 11203 LenP2D= 35578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.088987050850 -769.229273727486 -0.140286676636 -769.464933147926 -0.235659420441 -769.460027472561 0.004905675366 -769.489785913538 -0.029758440977 -769.490502295712 -0.000716382174 -769.490513589917 -0.000011294205 -769.490529074005 -0.000015484088 -769.490604247299 -0.000075173294 -769.490604518653 -0.000000271353 -769.490604728298 -0.000000209645 -769.490604868358 -0.000000140060 -769.490604884606 -0.000000016248 -769.490604885056 -0.000000000450 -769.490604885128 -0.000000000072 -769.490604885134 -0.000000000005 -769.490604885 16 7.653719736820e+02 -4.508425996995e+03 1.613369476097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502012. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.72D+02 1.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.05D+02 1.78D+00. 123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.23D-01 5.06D-02. 123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.03D-04 7.60D-04. 67 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.73D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.47D-12 1.00D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.06D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 567 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.645 -0.014 192.450 -17.967 0.001 162.501 446.661 -0.034 354.554 -51.851 0.007 294.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3518.800S Tue Dec 5 16:56:33 2017 -13.99302 -13.99301 -9.92824 -9.92824 -9.89198 -9.89197 -9.88830 -9.88829 -9.88411 -9.88410 -9.88006 -9.87973 -9.87971 -9.87784 -9.87784 -9.87680 -9.87679 -9.87508 -9.87507 -0.82468 -0.82457 -0.75570 -0.74384 -0.69627 -0.69271 -0.67660 -0.63857 -0.63740 -0.63445 -0.59499 -0.57590 -0.57132 -0.53482 -0.52372 -0.50446 -0.48839 -0.46211 -0.46071 -0.43716 -0.43715 -0.39978 -0.39869 -0.39486 -0.36910 -0.36829 -0.36630 -0.36014 -0.35874 -0.35296 -0.35245 -0.34486 -0.34462 -0.33572 -0.33490 -0.32043 -0.31369 -0.31318 -0.30388 -0.30203 -0.28769 -0.28465 -0.27497 -0.26869 -0.24535 -0.23391 -0.19326 -0.18985 -0.15382 -0.14614 -0.01373 -0.00425 0.00013 0.00520 0.06259 0.06321 0.09525 0.09900 0.09906 0.10548 0.11148 0.11772 0.12261 0.12604 0.13364 0.13461 0.14622 0.14995 0.15091 0.16068 0.16128 0.16491 0.16651 0.16952 0.17607 0.18067 0.18656 0.19137 0.19295 0.20082 0.20521 0.20955 0.22203 0.22584 0.23218 0.23377 0.25473 0.25678 0.25781 0.26677 0.26815 0.27008 0.28196 0.28539 0.29056 0.30211 0.31067 0.31403 0.32557 0.32566 0.33479 0.33707 0.34473 0.35764 0.36029 0.36308 0.38426 0.38622 0.39065 0.39474 0.40191 0.40606 0.40929 0.41322 0.41324 0.41786 0.42751 0.43479 0.43757 0.44026 0.44771 0.45186 0.45477 0.45517 0.47580 0.47645 0.48627 0.49164 0.49353 0.50984 0.52415 0.52610 0.55026 0.56321 0.56717 0.58010 0.58816 0.60038 0.61309 0.62147 0.63222 0.65534 0.66464 0.68569 0.71012 0.71160 0.73917 0.74241 0.74932 0.79185 0.80235 0.83707 0.84564 0.86935 0.87778 0.89186 0.90165 0.90933 0.91408 0.91598 0.94526 0.96617 0.99622 1.02043 1.03148 1.03170 1.05187 1.05891 1.05960 1.07241 1.07261 1.07494 1.07932 1.09821 1.10613 1.12479 1.14160 1.14490 1.14795 1.15886 1.18609 1.20115 1.22436 1.23159 1.23910 1.26509 1.32592 1.33046 1.36717 1.37475 1.40250 1.42218 1.46092 1.46554 1.47446 1.50346 22.32155 22.39097 22.56344 22.57969 22.62842 22.63031 22.64896 22.65752 22.66325 22.66610 22.70483 22.71837 22.72658 22.76823 22.77455 22.84077 22.84358 31.51067 31.51172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H -0.705292 -0.705294 -0.711788 0.383840 0.383835 0.294769 0.294770 -0.585951 -0.585988 0.327524 0.327541 -0.646567 -0.646586 0.330944 0.330956 -0.859629 -0.859608 -0.856044 -0.856045 0.230290 0.230335 0.245502 0.245518 0.212788 0.212789 0.227292 0.227867 0.231932 0.227857 0.231930 0.227294 0.219766 0.219758 0.241146 0.219757 0.241148 0.219763 0.298895 0.317049 0.298894 0.317047 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 N N C C C C C C C C C C C C C C C C C -0.089348 -0.089353 -0.251163 0.383840 0.383835 0.294769 0.294770 -0.340449 -0.340470 0.327524 0.327541 -0.433778 -0.433797 0.330944 0.330956 -0.172538 -0.172528 -0.175374 -0.175377 0.00000 1.38685475e-04 -7.21965251e-01 -4.49863628e-05 2.59644676e+02 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