Gaussian 09 GINC-KIMIK2028 CBGUSER 000276749 EM64L-G09RevD.01 21-Mar-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 294.2100999999998 0 1 AuxInfo=1/0/N:23,20,21,16,17,10,19,15,14,12,11,13,22,18,9,8,4,5,2,7,6,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:36NN2NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;;;;s1;s1s4;s2s11;s3s5s12;s10;s1s2;s14;s14;s3s7s8;s4s5;s16;s17;s6s7s9;s20s21;s10;s10;s15;s16;s17;s19;s20;s21;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5190.inp" -scrdir="/scratch/" chk=000276749.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 000276749 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 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 14 14 15 16 16 17 17 19 20 20 21 21 23 10 11 15 12 15 6 13 18 11 19 13 19 22 18 22 18 33 34 22 35 36 14 24 25 12 13 16 17 26 20 27 21 28 29 23 30 23 31 32 1.4751 1.3917 1.4323 1.4025 1.337 1.397 1.4057 1.4595 1.3762 1.349 1.3717 1.3798 1.3644 1.3562 1.4327 1.3781 1.0198 1.0144 1.395 1.0143 1.0141 1.5105 1.1215 1.115 1.4531 1.4243 1.4012 1.4025 1.0819 1.3983 1.0881 1.397 1.0922 1.1033 1.3984 1.0891 1.3992 1.0894 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 12 6 6 13 11 13 3 18 18 18 33 22 22 35 1 1 1 14 14 24 1 1 4 2 2 11 3 3 5 10 10 16 1 1 2 14 14 20 14 14 21 3 3 7 4 4 5 16 16 23 17 17 23 6 6 7 20 20 21 1 1 1 2 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 15 15 15 13 18 18 19 19 22 22 33 34 34 35 36 36 14 24 25 24 25 25 4 12 12 11 13 13 5 12 12 16 17 17 2 26 26 20 27 27 21 28 28 7 8 8 5 29 29 23 30 30 23 31 31 7 9 9 21 32 32 126.255 127.3579 106.2006 106.3169 121.4162 108.5446 129.91 113.6068 119.5846 104.7878 104.8233 118.3254 116.3374 115.6691 115.3887 115.1441 113.851 110.9532 108.7195 108.8084 110.1082 111.7031 106.4011 129.2335 106.0149 124.7504 109.2309 134.6408 116.1266 115.7215 125.2188 119.0591 120.283 119.6136 120.103 112.2058 121.6989 126.094 119.7866 120.4999 119.7135 119.8284 119.9398 120.2311 108.5776 125.0886 126.0066 126.8683 117.7084 115.4231 120.1698 119.8424 119.9877 120.1397 119.8524 120.0079 113.2604 125.0869 121.4778 119.9721 120.026 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 15 15 15 10 10 15 15 10 10 11 11 15 15 12 12 13 18 6 6 18 18 6 6 13 13 19 19 11 11 19 19 13 13 3 3 22 22 18 18 33 33 34 34 35 35 36 36 1 1 24 24 25 25 1 1 4 4 2 2 11 11 10 10 17 17 10 10 16 16 14 14 27 27 14 14 28 28 16 16 30 30 17 17 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 15 15 6 6 13 13 13 13 18 18 18 18 11 11 19 19 13 13 19 19 22 22 18 18 22 22 18 18 18 18 22 22 22 22 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 14 24 25 14 24 25 4 12 4 12 2 26 2 26 11 13 1 26 22 22 5 12 5 12 7 8 7 8 1 12 5 29 3 12 4 29 7 9 3 8 6 9 3 7 3 7 6 7 6 7 16 17 16 17 16 17 2 13 2 13 3 5 3 5 20 27 20 27 21 28 21 28 23 30 23 30 23 31 23 31 21 32 21 32 20 32 20 32 94.2014 -27.0275 -142.518 -80.1395 158.6316 43.1412 3.3406 -177.0424 178.6588 -1.7242 176.9176 -3.48 1.6675 -178.7301 -0.3042 -179.8064 -0.8267 179.592 -175.6674 0.5869 168.5571 -11.7067 -6.8115 172.9247 -0.1484 173.6007 175.6835 -10.5674 179.5198 -0.032 -0.386 179.8076 -179.888 0.3586 0.2308 -179.9589 -0.8371 174.3954 -0.3367 -174.0136 0.755 -174.671 23.0209 -164.309 167.7001 -19.6299 25.2895 -159.8473 161.1134 -24.0234 106.1436 -74.1027 -133.4479 46.3058 -15.4561 164.2976 1.3141 -179.0804 -179.047 0.5585 -0.9514 178.7767 179.5721 -0.6998 179.4832 -0.4691 -0.2692 179.7784 -179.6241 0.6836 0.13 -179.5623 0.217 -179.917 -179.8302 0.0358 0.0622 -179.8705 179.7536 -0.1791 -0.0256 179.8822 -179.8914 0.0164 -0.1146 179.9776 179.818 -0.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11229 LenP2D= 35676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00141 0.00554 0.00777 0.01082 0.01241 0.01508 0.01533 0.01611 0.01664 0.01719 0.01744 0.01773 0.01810 0.01878 0.01938 0.01992 0.02064 0.02096 0.02102 0.02106 0.02113 0.02136 0.02158 0.02165 0.02177 0.03148 0.03647 0.04150 0.04804 0.05501 0.05671 0.06581 0.10142 0.11899 0.12864 0.13386 0.15260 0.15648 0.15797 0.15824 0.15982 0.16014 0.16028 0.16077 0.16154 0.18397 0.19630 0.20353 0.21287 0.22030 0.22696 0.23315 0.23710 0.24124 0.24708 0.24718 0.25035 0.25215 0.25666 0.26053 0.28903 0.31594 0.31938 0.32443 0.33232 0.33393 0.33953 0.34387 0.34679 0.34897 0.34935 0.34966 0.34992 0.35778 0.37402 0.37991 0.39405 0.39972 0.41323 0.41781 0.42055 0.42803 0.43958 0.44646 0.45167 0.45274 0.45365 0.45668 0.46082 0.46404 0.47440 0.47904 0.48171 0.48885 0.50485 0.51057 0.52749 0.53549 0.54734 0.59131 0.88763 RFO step: Lambda=-5.18267160D-08. 1 2 0.00108289 0.00000040 0.00000027 0.00000018 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 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 2.79262 2.63215 2.65297 2.66597 2.53968 2.71039 2.61906 2.69393 2.57622 2.56926 2.61183 2.58023 2.56963 2.54473 2.65918 2.56926 1.95403 1.92033 2.59330 1.91822 1.91720 2.88165 2.09030 2.08872 2.71422 2.69963 2.67463 2.67993 2.05612 2.67271 2.07374 2.66637 2.07222 2.06629 2.66985 2.07047 2.67505 2.07042 2.07037 2.18765 2.24371 1.85183 1.81924 2.13284 1.90795 2.24240 1.95285 2.09231 1.75946 1.80403 2.02259 2.07209 2.18850 2.09340 2.07622 2.11356 1.97700 1.83737 1.90301 1.93537 1.92568 1.88122 2.20847 1.84729 2.22742 1.92145 2.35804 2.00369 2.02794 2.18315 2.07209 2.10064 2.10193 2.08035 1.98494 2.12571 2.17248 2.10322 2.08941 2.09055 2.10095 2.08784 2.09440 1.91534 2.13828 2.22957 2.21801 2.03830 2.02688 2.09495 2.09253 2.09570 2.09768 2.09183 2.09368 2.03800 2.14377 2.10141 2.08921 2.09707 2.09690 2.05233 -0.06509 -2.07946 -1.09035 3.07543 1.06106 -0.00870 3.13548 3.13377 -0.00523 -3.13529 0.01685 0.00538 -3.12566 -0.00055 -3.13921 -0.00297 3.12775 -3.14135 -0.00014 3.13960 -0.00193 -0.00153 3.14014 0.00012 -3.14143 3.14130 -0.00026 -3.14081 -0.00237 -0.00037 3.14068 -3.14069 0.00084 0.00106 -3.13999 0.00013 -3.14143 -0.00004 3.14151 -0.00006 3.14150 0.00094 -3.14061 3.14042 -0.00113 0.00167 -3.13988 3.14084 -0.00071 2.23738 -0.92891 -1.98450 1.13240 0.09851 -3.06778 0.00373 -3.14014 -3.13523 0.00408 -0.00613 3.13554 3.13850 -0.00302 3.11352 -0.02722 -0.00367 3.13877 -3.11630 0.02502 0.00087 -3.14099 0.00382 3.14125 -3.13862 -0.00120 0.00179 -3.14103 -3.13953 0.00084 -0.00112 3.13856 -3.13854 0.00114 -0.00167 -3.14135 3.14115 0.00147 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00008 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00002 -0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00003 0.00008 0.00001 -0.00009 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00009 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00002 0.00003 -0.00005 -0.00002 0.00002 -0.00004 -0.00002 -0.00017 -0.00003 0.00020 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00009 0.00015 -0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00010 -0.00013 0.00002 0.00006 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00018 0.00018 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00071 0.00085 0.00090 0.00048 0.00062 0.00067 -0.00028 -0.00020 -0.00010 -0.00001 0.00026 0.00023 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0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00005 -0.00007 0.00000 0.00001 0.00000 0.00126 0.00143 0.00151 0.00062 0.00079 0.00088 -0.00041 -0.00040 0.00010 0.00012 0.00043 0.00057 -0.00011 0.00003 0.00003 -0.00004 0.00005 -0.00010 0.00020 0.00008 0.00047 0.00034 0.00061 0.00048 0.00010 0.00009 -0.00003 -0.00004 0.00008 0.00006 -0.00008 0.00013 -0.00015 -0.00003 0.00007 -0.00014 -0.00024 -0.00002 -0.00023 -0.00022 0.00031 0.00010 -0.00033 -0.00034 0.00003 0.00002 -0.00045 -0.00022 0.00008 0.00031 -0.00010 -0.00032 -0.00023 -0.00045 -0.00035 -0.00057 -0.00010 -0.00004 -0.00008 -0.00002 0.00022 0.00009 0.00014 0.00001 -0.00020 -0.00016 0.00002 0.00006 0.00002 0.00017 -0.00020 -0.00004 0.00014 0.00001 0.00010 -0.00002 0.00022 0.00016 0.00007 0.00000 -0.00011 -0.00013 0.00001 -0.00001 -0.00007 -0.00004 0.00000 0.00002 2.79265 2.63214 2.65285 2.66598 2.53972 2.71029 2.61910 2.69396 2.57623 2.56926 2.61184 2.58022 2.56957 2.54469 2.65917 2.56919 1.95410 1.92035 2.59316 1.91818 1.91716 2.88167 2.09027 2.08871 2.71417 2.69964 2.67467 2.68001 2.05613 2.67272 2.07374 2.66643 2.07219 2.06626 2.66993 2.07046 2.67505 2.07042 2.07038 2.18764 2.24374 1.85180 1.81913 2.13289 1.90794 2.24235 1.95279 2.09237 1.75947 1.80401 2.02241 2.07213 2.18864 2.09346 2.07614 2.11359 1.97700 1.83733 1.90313 1.93525 1.92581 1.88112 2.20838 1.84729 2.22751 1.92150 2.35803 2.00366 2.02803 2.18310 2.07205 2.10067 2.10192 2.08034 1.98504 2.12572 2.17237 2.10322 2.08942 2.09055 2.10097 2.08774 2.09448 1.91534 2.13815 2.22970 2.21798 2.03824 2.02696 2.09497 2.09251 2.09570 2.09766 2.09183 2.09370 2.03802 2.14382 2.10134 2.08921 2.09707 2.09690 2.05359 -0.06366 -2.07794 -1.08972 3.07622 1.06193 -0.00912 3.13508 3.13387 -0.00511 -3.13487 0.01742 0.00527 -3.12563 -0.00051 -3.13925 -0.00292 3.12765 -3.14114 -0.00006 3.14007 -0.00159 -0.00091 3.14062 0.00022 -3.14134 3.14126 -0.00030 -3.14074 -0.00231 -0.00045 3.14081 -3.14084 0.00081 0.00114 -3.14013 -0.00012 -3.14145 -0.00027 3.14129 0.00025 3.14159 0.00061 -3.14095 3.14044 -0.00111 0.00122 -3.14010 3.14092 -0.00040 2.23728 -0.92923 -1.98472 1.13195 0.09816 -3.06835 0.00363 -3.14018 -3.13532 0.00406 -0.00591 3.13562 3.13864 -0.00301 3.11332 -0.02738 -0.00366 3.13882 -3.11629 0.02519 0.00067 -3.14103 0.00395 3.14126 -3.13853 -0.00122 0.00201 -3.14087 -3.13947 0.00084 -0.00123 3.13843 -3.13853 0.00113 -0.00174 -3.14139 3.14115 0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.005087 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.501848e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 14 14 15 16 16 17 17 19 20 20 21 21 23 10 11 15 12 15 6 13 18 11 19 13 19 22 18 22 18 33 34 22 35 36 14 24 25 12 13 16 17 26 20 27 21 28 29 23 30 23 31 32 1.4778 1.3929 1.4039 1.4108 1.3439 1.4343 1.3859 1.4256 1.3633 1.3596 1.3821 1.3654 1.3598 1.3466 1.4072 1.3596 1.034 1.0162 1.3723 1.0151 1.0145 1.5249 1.1061 1.1053 1.4363 1.4286 1.4154 1.4182 1.0881 1.4143 1.0974 1.411 1.0966 1.0934 1.4128 1.0956 1.4156 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 12 6 6 13 11 13 3 18 18 18 33 22 22 35 1 1 1 14 14 24 1 1 4 2 2 11 3 3 5 10 10 16 1 1 2 14 14 20 14 14 21 3 3 7 4 4 5 16 16 23 17 17 23 6 6 7 20 20 21 1 1 1 2 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 15 15 15 13 18 18 19 19 22 22 33 34 34 35 36 36 14 24 25 24 25 25 4 12 12 11 13 13 5 12 12 16 17 17 2 26 26 20 27 27 21 28 28 7 8 8 5 29 29 23 30 30 23 31 31 7 9 9 21 32 32 125.3428 128.5549 106.1023 104.2349 122.2029 109.3173 128.4798 111.8899 119.8805 100.8094 103.3635 115.8862 118.7219 125.3918 119.9431 118.9588 121.098 113.2736 105.2733 109.0343 110.8886 110.3335 107.7861 126.5361 105.8422 127.6215 110.0909 135.1058 114.8031 116.1924 125.0855 118.7221 120.3578 120.4318 119.1955 113.7287 121.7945 124.4738 120.5058 119.7145 119.7797 120.3755 119.6242 120.0003 109.7408 122.5143 127.7449 127.0825 116.7859 116.1316 120.0316 119.893 120.0749 120.188 119.8528 119.9592 116.769 122.8291 120.4019 119.7032 120.1531 120.1436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 15 15 15 10 10 15 15 10 10 11 11 15 15 12 12 13 18 6 6 18 18 6 6 13 13 19 19 11 11 19 19 13 13 3 3 22 22 18 18 33 33 34 34 35 35 36 36 1 1 24 24 25 25 1 1 4 4 2 2 11 11 10 10 17 17 10 10 16 16 14 14 27 27 14 14 28 28 16 16 30 30 17 17 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 15 15 6 6 13 13 13 13 18 18 18 18 11 11 19 19 13 13 19 19 22 22 18 18 22 22 18 18 18 18 22 22 22 22 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 14 24 25 14 24 25 4 12 4 12 2 26 2 26 11 13 1 26 22 22 5 12 5 12 7 8 7 8 1 12 5 29 3 12 4 29 7 9 3 8 6 9 3 7 3 7 6 7 6 7 16 17 16 17 16 17 2 13 2 13 3 5 3 5 20 27 20 27 21 28 21 28 23 30 23 30 23 31 23 31 21 32 21 32 20 32 20 117.5896 -3.7291 -119.144 -62.4724 176.2089 60.794 -0.4987 179.6497 179.5518 -0.2998 -179.6392 0.9653 0.3082 -179.0873 -0.0314 -179.8635 -0.1699 179.2068 -179.9859 -0.0082 179.8856 -0.1104 -0.0875 179.9165 0.0071 -179.9907 179.983 -0.0148 -179.9554 -0.1357 -0.0212 179.9476 -179.9484 0.0479 0.0609 -179.908 0.0072 -179.9904 -0.0025 179.9951 -0.0032 179.9945 0.0537 -179.9437 179.9327 -0.0647 0.0957 -179.9018 179.957 -0.0406 128.1924 -53.2229 -113.7032 64.8815 5.6443 -175.771 0.2138 -179.9168 -179.6357 0.2337 -0.3511 179.653 179.8227 -0.1732 178.3916 -1.5598 -0.2105 179.838 -178.5511 1.4336 0.05 -179.9653 0.2187 179.9801 -179.8299 -0.0685 0.1026 -179.9675 -179.882 0.0479 -0.0642 179.8263 -179.8252 0.0653 -0.0956 -179.986 179.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2100999999998 AuxInfo=1/0/N:23,20,21,16,17,10,19,15,14,12,11,13,22,18,9,8,4,5,2,7,6,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:36NN2NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;;;;s1;s1s4;s2s11;s3s5s12;s10;s1s2;s14;s14;s3s7s8;s4s5;s16;s17;s6s7s9;s20s21;s10;s10;s15;s16;s17;s19;s20;s21;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299224 0.000000 4.785076 3.224017 0.000000 2.500768 3.648814 4.268877 0.000000 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0.83020 0.89368 0.77187 1.00310 1.02271 0.87376 0.04703 0.14540 0.25626 1.15927 0.83090 0.83537 0.73232 0.98981 0.92906 1.13329 0.16681 0.08842 0.38363 1.15971 0.83036 0.88348 0.73575 1.08267 0.95543 0.90067 0.18936 -0.00256 0.29180 1.15966 0.83043 0.87343 0.75677 1.06154 0.97640 0.91291 0.20871 0.04827 0.32305 1.15993 0.83013 0.89708 0.81927 0.99773 0.85120 1.00911 0.11454 0.05333 0.31446 1.15979 0.83036 0.88399 0.75680 1.07616 0.87568 0.96172 0.32200 -0.02013 0.33189 1.15912 0.83126 0.82946 0.74037 1.03220 0.94602 1.16403 0.20630 0.17524 0.48384 1.15917 0.83123 0.83335 0.74122 1.00217 0.95181 1.17314 0.20570 0.17053 0.49155 1.17426 0.81419 0.72648 0.75503 0.76272 0.97704 0.91663 0.06398 0.26841 0.13664 1.17430 0.81409 0.76500 0.29758 0.87052 0.87807 0.83102 0.06879 -0.03260 0.19807 1.17424 0.81396 0.75230 0.41709 0.90423 0.85508 0.86392 0.01297 0.07783 0.21371 1.17435 0.81407 0.77258 0.26557 0.85961 0.88963 0.80977 0.02066 -0.02747 0.16541 1.17436 0.81400 0.75803 0.34626 0.84293 0.89729 0.86389 0.02694 -0.14211 -0.09061 1.17444 0.81415 0.78219 0.43752 0.86768 0.87209 0.81897 0.11153 0.12202 0.20970 1.17437 0.81404 0.75323 0.53607 0.84370 0.89450 0.89133 0.14937 0.18232 0.18694 1.17436 0.81401 0.75362 0.54858 0.85059 0.90102 0.87816 0.18511 0.19150 0.06728 1.17445 0.81435 0.78481 0.20391 0.81581 0.87402 0.82415 0.16679 -0.03318 0.17185 1.17445 0.81424 0.78059 0.47268 0.82842 0.95895 0.76990 0.21135 0.14224 0.20970 1.17439 0.81413 0.75681 0.50737 0.84509 0.90073 0.87496 0.17865 0.13240 0.03956 1.17439 0.81411 0.75658 0.51360 0.83459 0.89824 0.88762 0.09628 0.11971 0.13670 1.17442 0.81439 0.78755 0.24543 0.85122 0.84890 0.82888 0.13445 0.06363 0.21437 1.17439 0.81414 0.75668 0.52128 0.84529 0.88237 0.89130 0.17212 0.02580 0.15284 0.50031 0.24190 0.50864 0.26117 0.51362 0.21641 0.52022 0.24392 0.51451 0.21600 0.51149 0.24742 0.51895 0.24880 0.51858 0.24746 0.51868 0.24535 0.47661 0.15855 0.49411 0.18222 0.49625 0.18821 0.49576 0.18800 -3.0818 -0.1239 0.3022 3.0991 -118.5915 -115.0425 -130.2997 -8.5696 5.3502 -1.8877 2.7198 6.2687 -8.9885 -8.5696 5.3502 -1.8877 -14.8760 3.9785 -0.6938 60.5539 53.2786 60.8674 -36.2434 2.6609 18.4758 31.1238 -9958.0482 -1383.5897 -806.0983 22.7786 -21.6835 78.9162 14.6629 -76.5450 12.5197 -1450.7987 -1742.7717 -412.3571 78.0043 96.1955 32.6003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2100999999998 AuxInfo=1/0/N:23,20,21,16,17,10,19,15,14,12,11,13,22,18,9,8,4,5,2,7,6,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:36NN2NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;;;;s1;s1s4;s2s11;s3s5s12;s10;s1s2;s14;s14;s3s7s8;s4s5;s16;s17;s6s7s9;s20s21;s10;s10;s15;s16;s17;s19;s20;s21;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301214 0.000000 4.754283 3.227608 0.000000 2.461611 3.655449 4.256899 0.000000 4.073112 3.799460 2.349915 2.439566 0.000000 5.087400 3.044589 1.434274 5.233935 3.693349 0.000000 7.000766 5.250041 2.267689 6.420256 4.195389 2.356437 0.000000 6.535975 5.515486 2.442199 5.140585 2.702483 3.629226 2.429681 0.000000 7.405432 5.215171 3.491941 7.610628 5.834022 2.399079 2.412032 4.760742 0.000000 1.477792 3.728996 6.177570 3.061324 5.187838 6.564750 8.438099 7.791751 8.879825 0.000000 1.392876 2.333529 3.733588 1.363275 2.696872 4.395000 5.998807 5.244434 6.791334 2.550566 0.000000 2.257288 1.410773 2.497568 2.512384 2.418433 2.971785 4.745805 4.447231 5.362390 3.696238 1.436303 0.000000 3.576148 2.624235 1.385949 2.876000 1.382119 2.469151 3.613430 3.019381 4.777949 4.929983 2.413576 1.428584 0.000000 2.507987 4.435592 7.047695 4.131532 6.183823 7.320920 9.266962 8.727888 9.554518 1.524902 3.613404 4.609105 5.867147 0.000000 1.403894 1.343943 4.455781 3.563984 4.508999 4.387848 6.561670 6.601329 6.533532 2.596326 2.235111 2.174605 3.594591 3.237265 0.000000 3.655186 5.427219 8.278549 5.461995 7.535910 8.418155 10.477872 10.066073 10.566603 2.551494 4.900106 5.819335 7.146394 1.415352 4.126231 0.000000 3.056646 4.658934 6.929389 4.209190 6.048790 7.257440 9.068456 8.478971 9.445478 2.554843 3.809171 4.698636 5.797703 1.418160 3.714381 2.443886 0.000000 6.080663 4.653039 1.425567 5.198174 2.885716 2.332837 1.346612 1.359594 3.470005 7.459883 4.942836 3.846403 2.532171 8.347380 5.872549 9.620425 8.147967 0.000000 3.599234 4.128833 3.611601 1.359591 1.365401 4.843402 5.558356 3.951436 7.098709 4.398229 2.255895 2.749740 2.378004 5.425526 4.437786 6.783122 5.341411 4.250907 0.000000 4.841070 6.420391 9.254939 6.569310 8.577864 9.334723 11.399512 11.048092 11.396241 3.854215 6.028979 6.873931 8.174322 2.456806 5.182178 1.414340 2.825143 10.584212 7.846761 0.000000 4.401824 5.780021 8.065268 5.567114 7.301182 8.297564 10.113873 9.619323 10.359695 3.852785 5.176536 5.949746 7.020535 2.454733 4.855402 2.822099 1.410982 9.260903 6.635825 2.445791 0.000000 6.428727 4.401027 2.153531 6.358569 4.477200 1.359788 1.407177 3.499224 1.372315 7.903880 5.654139 4.261516 3.490952 8.658280 5.744891 9.767898 8.531292 2.160891 5.764217 10.657964 9.531925 0.000000 5.145202 6.574810 9.162472 6.616120 8.478259 9.282546 11.235886 10.849488 11.302512 4.364549 6.146162 6.931996 8.121996 2.839901 5.491491 2.448783 2.450185 10.424768 7.786208 1.412822 1.415573 10.552452 0.000000 2.066065 4.343005 6.306988 2.549786 4.920564 6.917240 8.568770 7.609954 9.294956 1.106141 2.576832 3.950409 4.965084 2.179841 3.416643 3.242759 2.906436 7.472377 3.901170 4.462526 4.221403 8.208912 4.857707 0.000000 2.114470 4.120321 6.719578 3.798202 5.851070 7.008832 8.950742 8.405285 9.262946 1.105303 3.244950 4.261364 5.527722 2.172181 2.922221 2.633128 3.464072 8.023253 5.102524 4.045152 4.626268 8.350690 4.860859 1.786666 0.000000 2.182749 2.155327 5.380040 4.556077 5.593670 5.103758 7.379759 7.614602 7.054398 2.907448 3.272149 3.232395 4.633110 3.222734 1.088054 3.759991 3.850673 6.805532 5.504815 4.723999 4.791590 6.431118 5.172057 3.918761 2.995269 0.000000 3.916307 5.677062 8.614966 5.806517 7.904554 8.715969 10.818096 10.444587 10.846741 2.754142 5.220367 6.131015 7.489535 2.178807 4.334531 1.097376 3.439321 9.976319 7.149738 2.178601 3.919470 10.074925 3.441401 3.463843 2.370965 3.874144 0.000000 2.859950 4.294420 6.141637 3.485205 5.151328 6.603597 8.248227 7.531977 8.817958 2.756549 3.215452 4.076177 5.003384 2.179694 3.610768 3.437507 1.096573 7.279310 4.473219 3.921715 2.177292 7.826880 3.443497 2.880667 3.822456 4.028838 4.345268 0.000000 4.525049 5.221270 4.441567 2.093800 2.091657 5.764856 6.164672 4.220752 7.922900 5.111433 3.254995 3.842533 3.343897 6.105592 5.476349 7.451914 5.969416 4.820686 1.093432 8.486192 7.215478 6.561686 8.386072 4.426062 5.808253 6.526673 7.824714 5.080771 0.000000 5.759386 7.283486 10.222824 7.569347 9.601668 10.234952 12.357208 12.073710 12.242631 4.728548 7.006207 7.827926 9.162909 3.447056 6.015184 2.178391 3.920779 11.574897 8.868903 1.095643 3.440295 11.561353 2.178980 5.351520 4.724678 5.429782 2.505420 5.017352 9.507908 0.000000 5.097210 6.261351 8.242492 5.975367 7.496923 8.503575 10.178983 9.661818 10.482179 4.728312 5.669311 6.344508 7.269494 3.445653 5.512331 3.917717 2.174920 9.346905 6.893585 3.439056 1.095622 9.660530 2.180196 4.993236 5.594470 5.536869 5.015089 2.504646 7.414186 4.346635 0.000000 6.210270 7.524422 10.073388 7.640875 9.442537 10.150162 12.087612 11.748669 12.087215 5.460121 7.184557 7.918194 9.079457 3.935493 6.484806 3.442522 3.442828 11.314379 8.772858 2.179776 2.182153 11.387901 1.095592 5.931335 5.936026 6.113017 4.346990 4.348234 9.347865 2.512213 2.512882 0.000000 5.942602 5.269581 2.591589 4.287781 1.910510 3.974077 3.305382 1.034029 5.499814 7.097233 4.587924 4.035832 2.650109 8.061595 6.208154 9.422551 7.823749 2.035992 3.023430 10.424434 9.000501 4.164516 10.238603 6.810460 7.739448 7.266793 9.805786 6.862820 3.199153 11.460217 9.067983 11.157835 0.000000 7.550595 6.496886 3.349007 6.085530 3.663131 4.382125 2.677896 1.016196 5.089608 8.795117 6.251193 5.459372 4.032729 9.726573 7.607091 11.072247 9.443062 2.051595 4.843515 12.041689 10.558173 3.974858 11.810750 8.583096 9.407584 8.611093 11.457180 8.474157 4.971054 13.073308 10.553959 12.692721 1.821817 0.000000 7.283486 5.007485 3.955371 7.816601 6.291261 2.629359 3.331003 5.572945 1.015077 8.733891 6.854432 5.421264 5.098440 9.334598 6.261371 10.246467 9.279768 4.234284 7.472082 11.034974 10.138170 2.074666 10.986390 9.260634 9.057577 6.639331 10.495559 8.751884 8.376611 11.825295 10.303540 11.744758 6.219270 5.996405 0.000000 8.364470 6.205247 4.204231 8.422432 6.488943 3.299377 2.596202 5.025110 1.014536 9.841590 7.683602 6.268930 5.554630 10.528329 7.531298 11.562130 10.382136 3.863769 7.802980 12.384785 11.285573 2.064157 12.258186 10.216267 10.236547 8.067593 11.851463 9.716642 8.553245 13.240177 11.363942 13.029063 5.883156 5.156132 1.767340 0.000000 0.6298141 0.1161467 0.1065990 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11135 LenP2D= 35353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.87D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1032.39851409596 -1032.37575701444 0.022757081515 -1032.64767963738 -0.271922622934 -1032.66036940109 -0.012689763712 -1032.70486783024 -0.044498429148 -1032.70866170948 -0.003793879245 -1032.70946280704 -0.000801097556 -1032.70950244207 -0.000039635035 -1032.70951757253 -0.000015130462 -1032.70943983549 0.000077737045 -1032.70943898488 0.000000850609 -1032.70944055166 -0.000001566777 -1032.70944068859 -0.000000136930 -1032.70944074725 -0.000000058664 -1032.70944074836 -0.000000001106 -1032.70944074879 -0.000000000435 -1032.70944074887 -0.000000000075 -1032.70944074885 0.000000000017 -1032.70944075 18 1.028031456073e+03 -5.933601615871e+03 2.108719318183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21248291e+00 -4.87501884e-02 1.18884673e-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 7 7 7 7 7 7 7 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 0.008032186 0.005612015 -0.000666619 0.004748690 0.009951115 0.002114273 0.011516045 -0.018211683 0.006122849 -0.014254427 0.011181085 -0.004494880 -0.003988126 -0.007685262 0.000205316 0.007214473 0.027772490 -0.004077433 -0.006167329 0.003983692 -0.003996570 0.001169365 0.002469179 -0.011282329 -0.011877939 -0.008596126 0.009394948 -0.001995157 -0.006026446 -0.012569938 0.016210092 -0.006165218 0.002852366 -0.013077093 0.002320263 -0.004367946 0.007991861 -0.001530574 0.004169076 0.001662999 0.000600012 -0.010276814 -0.000279111 -0.025486932 -0.002126913 -0.000870913 0.003299986 -0.002315343 0.004657398 -0.007385084 0.000395631 -0.006058890 0.013589967 0.000761456 0.014103781 0.000208373 0.004667586 -0.006717329 0.009001835 0.002222774 0.001089627 -0.007945925 0.006819199 -0.007721201 -0.028534690 -0.001469170 -0.006627595 0.000826641 0.008392779 0.005446644 0.008481025 0.005153015 0.002815102 -0.002372346 0.005781943 -0.001665884 0.003698122 -0.000481277 0.000302470 0.003866895 -0.004790510 0.001680705 -0.002152923 -0.001401022 -0.001056125 0.006526498 -0.000346905 -0.002906298 0.003464623 0.000791100 -0.000167511 -0.003178471 0.002828541 -0.002923613 0.000254600 0.003580298 -0.010084353 0.003903014 -0.001462461 0.006699351 0.002687219 0.005459856 -0.004448277 0.005460911 -0.006076031 0.007546380 -0.003887880 0.000489151 0.028534690 0.007768266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.72455527105 -1032.72457066038 -0.000015389331 -1032.72457052549 0.000000134889 -1032.72457074836 -0.000000222874 -1032.72457076238 -0.000000014014 -1032.72457076532 -0.000000002939 -1032.72457076547 -0.000000000152 -1032.72457076544 0.000000000030 -1032.72457076548 -0.000000000044 -1032.72457077 9 1.028082482830e+03 -5.921298983047e+03 2.102544173417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.080162 -14.072444 -14.016401 -14.014981 -14.014594 -14.008225 -14.003149 -13.999364 -13.983033 -10.008638 -10.006440 -9.983565 -9.981021 -9.974470 -9.969847 -9.960096 -9.949830 -9.930456 -9.919046 -9.917948 -9.917085 -9.916758 -9.915874 -0.984793 -0.962032 -0.911065 -0.865446 -0.856604 -0.838159 -0.821224 -0.796120 -0.787165 -0.744323 -0.717065 -0.704517 -0.685852 -0.652450 -0.626517 -0.604864 -0.583928 -0.561815 -0.558829 -0.551171 -0.534841 -0.510073 -0.501622 -0.483145 -0.477946 -0.475976 -0.467598 -0.439641 -0.432604 -0.427864 -0.423325 -0.414419 -0.414006 -0.409503 -0.403765 -0.392816 -0.384692 -0.382304 -0.369701 -0.352242 -0.331306 -0.325831 -0.317204 -0.311014 -0.309699 -0.275368 -0.272390 -0.263042 -0.249525 -0.241681 -0.237166 -0.229822 -0.227362 -0.215941 -0.207715 -0.206044 -0.166754 -0.080476 -0.055447 -0.052174 -0.047450 -0.015769 0.009403 0.046117 0.055842 0.074459 0.077866 0.083646 0.085035 0.091942 0.093570 0.101195 0.103188 0.106657 0.122497 0.126855 0.128821 0.133659 0.137816 0.143345 0.144226 0.150888 0.158643 0.168626 0.176575 0.185135 0.198205 0.203431 0.213873 0.215778 0.219593 0.229237 0.238404 0.242150 0.247434 0.251173 0.259130 0.259897 0.267663 0.272301 0.281460 0.282364 0.288613 0.291847 0.292963 0.303052 0.312833 0.315647 0.323206 0.331665 0.333336 0.340250 0.341609 0.349034 0.350448 0.353300 0.362462 0.368194 0.369021 0.379328 0.385853 0.395353 0.400779 0.403231 0.405522 0.415162 0.418882 0.424146 0.428918 0.434291 0.441714 0.445148 0.457989 0.468314 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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 N N N N N N N 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 -0.168205 -0.010771 -0.256637 -0.029002 -0.196633 -0.048209 -0.162146 -0.606766 -0.600355 -0.556037 0.128339 -0.095997 0.282320 0.503227 -0.215658 -0.442460 -0.356823 0.215437 -0.358455 -0.215254 -0.224082 0.055366 -0.238388 0.268904 0.238522 0.276246 0.232470 0.245831 0.246465 0.229860 0.230748 0.232506 0.404734 0.326577 0.331561 0.332767 0.00000 -1.00067789e+00 -7.48709054e-02 -6.71460755e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5435 -0.1903 -0.1707 2.5563 -110.8460 -120.9763 -128.3647 -7.7879 2.7978 -0.6308 9.2163 -0.9140 -8.3024 -7.7879 2.7978 -0.6308 -22.2045 2.2787 5.0477 77.5478 74.4717 30.7021 -38.1693 5.6788 7.9032 30.6840 -9914.6052 -1342.3464 -764.2073 154.2173 50.7894 277.2466 -104.3970 -35.5367 -170.7016 -1610.0740 -1818.5555 -403.7334 47.4807 98.6522 94.8963 0 -1032.7245708 4.871E-9 1.909E-5 6.8521239,-0.6795098,-6.1726142,-5.7901334,2.0801321,-0.4689475 C01 [X(C14H13N9)] -1.0006779 -0.0748709 -0.0671461 @ 0.000004795 0.000020700 0.000035918 0.000030245 0.000016807 -0.000001041 0.000018040 0.000046872 0.000025324 -0.000006900 -0.000009822 -0.000011411 -0.000029312 -0.000008403 -0.000003151 0.000016376 -0.000029612 0.000018317 -0.000013292 -0.000000912 0.000021961 -0.000002127 0.000026760 0.000006769 -0.000020537 -0.000043901 -0.000007540 0.000013738 0.000014605 -0.000031529 0.000033287 0.000013529 -0.000004879 -0.000033360 0.000014608 0.000004203 0.000001535 -0.000003847 -0.000015824 0.000022662 0.000008322 -0.000006354 -0.000009204 -0.000076818 -0.000022171 -0.000018966 0.000013557 -0.000011315 0.000018952 -0.000039241 0.000017762 0.000027134 -0.000017003 -0.000008862 0.000003040 -0.000015746 0.000027103 -0.000007803 0.000007365 -0.000036781 -0.000023616 0.000016987 0.000023905 0.000009610 0.000051052 -0.000021388 0.000003567 -0.000015370 0.000032876 -0.000007154 0.000012421 0.000003761 -0.000002582 -0.000021009 -0.000007818 0.000005478 0.000002896 0.000004068 0.000002229 0.000001023 0.000000230 -0.000009706 0.000010675 -0.000013354 -0.000009216 0.000007323 -0.000006899 0.000004910 -0.000000850 -0.000004050 0.000000356 0.000004693 -0.000001009 -0.000001291 0.000004275 0.000001964 -0.000012970 0.000013921 -0.000003549 0.000007085 -0.000000557 0.000003171 0.000009332 -0.000017036 -0.000002425 -0.000024336 -0.000008262 -0.000005982 294.2100999999998 AuxInfo=1/0/N:23,20,21,16,17,10,19,15,14,12,11,13,22,18,9,8,4,5,2,7,6,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:36NN2NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;;;;s1;s1s4;s2s11;s3s5s12;s10;s1s2;s14;s14;s3s7s8;s4s5;s16;s17;s6s7s9;s20s21;s10;s10;s15;s16;s17;s19;s20;s21;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276749 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H13N9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 294.2100999999998 0 1 AuxInfo=1/0/N:23,20,21,16,17,10,19,15,14,12,11,13,22,18,9,8,4,5,2,7,6,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:36NN2NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;;;;s1;s1s4;s2s11;s3s5s12;s10;s1s2;s14;s14;s3s7s8;s4s5;s16;s17;s6s7s9;s20s21;s10;s10;s15;s16;s17;s19;s20;s21;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7266.inp" -scrdir="/scratch/" chk=000276749-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 000276749 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 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000029 0.111857 0.028813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.457232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1757.9477915764 256 604 256 80 80 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 36 36 36 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 0 294.2100999999998 AuxInfo=1/0/N:23,20,21,16,17,10,19,15,14,12,11,13,22,18,9,8,4,5,2,7,6,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:36NN2NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;;;;s1;s1s4;s2s11;s3s5s12;s10;s1s2;s14;s14;s3s7s8;s4s5;s16;s17;s6s7s9;s20s21;s10;s10;s15;s16;s17;s19;s20;s21;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301213 0.000000 4.754283 3.227608 0.000000 2.461612 3.655448 4.256898 0.000000 4.073112 3.799460 2.349916 2.439566 0.000000 5.087400 3.044589 1.434274 5.233935 3.693350 0.000000 7.000766 5.250041 2.267689 6.420255 4.195389 2.356437 0.000000 6.535976 5.515486 2.442199 5.140585 2.702483 3.629226 2.429680 0.000000 7.405433 5.215172 3.491941 7.610627 5.834022 2.399079 2.412033 4.760742 0.000000 1.477792 3.728995 6.177569 3.061325 5.187839 6.564750 8.438099 7.791752 8.879825 0.000000 1.392877 2.333529 3.733587 1.363274 2.696872 4.395000 5.998807 5.244434 6.791334 2.550566 0.000000 2.257289 1.410773 2.497567 2.512384 2.418434 2.971785 4.745805 4.447231 5.362390 3.696238 1.436304 0.000000 3.576148 2.624235 1.385949 2.875999 1.382119 2.469151 3.613430 3.019381 4.777949 4.929984 2.413576 1.428584 0.000000 2.507986 4.435592 7.047695 4.131532 6.183823 7.320920 9.266962 8.727888 9.554519 1.524902 3.613404 4.609105 5.867147 0.000000 1.403893 1.343942 4.455781 3.563984 4.508999 4.387848 6.561670 6.601328 6.533532 2.596326 2.235111 2.174605 3.594591 3.237265 0.000000 3.655186 5.427219 8.278549 5.461995 7.535910 8.418156 10.477872 10.066073 10.566604 2.551494 4.900107 5.819336 7.146395 1.415352 4.126232 0.000000 3.056645 4.658934 6.929389 4.209191 6.048790 7.257440 9.068455 8.478971 9.445478 2.554844 3.809171 4.698636 5.797704 1.418160 3.714382 2.443886 0.000000 6.080664 4.653039 1.425568 5.198174 2.885717 2.332838 1.346612 1.359593 3.470005 7.459884 4.942837 3.846403 2.532171 8.347380 5.872549 9.620426 8.147967 0.000000 3.599235 4.128833 3.611601 1.359592 1.365401 4.843402 5.558355 3.951436 7.098709 4.398230 2.255895 2.749741 2.378003 5.425527 4.437787 6.783122 5.341412 4.250907 0.000000 4.841070 6.420391 9.254939 6.569311 8.577864 9.334724 11.399512 11.048092 11.396241 3.854215 6.028979 6.873931 8.174322 2.456806 5.182179 1.414339 2.825143 10.584213 7.846761 0.000000 4.401824 5.780021 8.065268 5.567115 7.301182 8.297564 10.113873 9.619323 10.359695 3.852785 5.176536 5.949746 7.020536 2.454733 4.855402 2.822098 1.410981 9.260904 6.635825 2.445790 0.000000 6.428727 4.401028 2.153531 6.358569 4.477200 1.359788 1.407177 3.499223 1.372315 7.903880 5.654139 4.261516 3.490952 8.658280 5.744891 9.767899 8.531292 2.160891 5.764217 10.657964 9.531925 0.000000 5.145201 6.574810 9.162472 6.616120 8.478258 9.282546 11.235885 10.849488 11.302512 4.364549 6.146162 6.931996 8.121996 2.839901 5.491491 2.448783 2.450184 10.424768 7.786208 1.412821 1.415573 10.552452 0.000000 2.066064 4.343004 6.306987 2.549786 4.920563 6.917240 8.568769 7.609954 9.294956 1.106141 2.576832 3.950409 4.965084 2.179840 3.416643 3.242759 2.906436 7.472377 3.901171 4.462526 4.221403 8.208912 4.857707 0.000000 2.114469 4.120320 6.719578 3.798202 5.851070 7.008832 8.950742 8.405285 9.262946 1.105303 3.244950 4.261364 5.527722 2.172181 2.922221 2.633128 3.464072 8.023253 5.102525 4.045152 4.626268 8.350690 4.860859 1.786667 0.000000 2.182748 2.155326 5.380039 4.556076 5.593670 5.103757 7.379758 7.614601 7.054398 2.907448 3.272149 3.232394 4.633109 3.222734 1.088054 3.759992 3.850673 6.805532 5.504815 4.723999 4.791589 6.431118 5.172057 3.918761 2.995269 0.000000 3.916307 5.677062 8.614966 5.806518 7.904554 8.715970 10.818096 10.444587 10.846742 2.754142 5.220368 6.131016 7.489536 2.178807 4.334532 1.097375 3.439321 9.976320 7.149739 2.178601 3.919469 10.074926 3.441400 3.463843 2.370966 3.874145 0.000000 2.859950 4.294420 6.141637 3.485205 5.151328 6.603596 8.248227 7.531977 8.817958 2.756549 3.215453 4.076177 5.003384 2.179694 3.610768 3.437507 1.096573 7.279310 4.473220 3.921715 2.177292 7.826880 3.443497 2.880667 3.822457 4.028837 4.345268 0.000000 4.525049 5.221269 4.441567 2.093800 2.091656 5.764856 6.164672 4.220752 7.922900 5.111433 3.254994 3.842534 3.343896 6.105592 5.476349 7.451914 5.969416 4.820685 1.093432 8.486191 7.215479 6.561685 8.386071 4.426062 5.808254 6.526673 7.824714 5.080771 0.000000 5.759385 7.283486 10.222823 7.569347 9.601668 10.234952 12.357208 12.073710 12.242631 4.728547 7.006208 7.827926 9.162909 3.447056 6.015184 2.178391 3.920779 11.574898 8.868903 1.095643 3.440295 11.561353 2.178980 5.351520 4.724678 5.429782 2.505419 5.017352 9.507908 0.000000 5.097210 6.261351 8.242492 5.975367 7.496923 8.503576 10.178983 9.661818 10.482179 4.728312 5.669311 6.344508 7.269494 3.445654 5.512332 3.917717 2.174920 9.346905 6.893585 3.439056 1.095623 9.660530 2.180196 4.993236 5.594470 5.536870 5.015089 2.504646 7.414186 4.346635 0.000000 6.210269 7.524422 10.073387 7.640875 9.442536 10.150162 12.087611 11.748669 12.087215 5.460120 7.184556 7.918194 9.079457 3.935492 6.484806 3.442521 3.442828 11.314379 8.772858 2.179775 2.182152 11.387901 1.095592 5.931334 5.936026 6.113016 4.346989 4.348233 9.347864 2.512213 2.512882 0.000000 5.942603 5.269582 2.591589 4.287782 1.910510 3.974078 3.305382 1.034029 5.499814 7.097233 4.587924 4.035833 2.650109 8.061595 6.208154 9.422552 7.823749 2.035992 3.023430 10.424435 9.000501 4.164516 10.238603 6.810460 7.739448 7.266793 9.805787 6.862820 3.199153 11.460217 9.067983 11.157835 0.000000 7.550596 6.496886 3.349007 6.085530 3.663131 4.382126 2.677896 1.016196 5.089608 8.795117 6.251193 5.459372 4.032728 9.726573 7.607091 11.072247 9.443062 2.051595 4.843514 12.041689 10.558173 3.974857 11.810749 8.583095 9.407583 8.611092 11.457180 8.474157 4.971054 13.073308 10.553959 12.692720 1.821816 0.000000 7.283486 5.007485 3.955371 7.816600 6.291261 2.629358 3.331003 5.572944 1.015077 8.733891 6.854432 5.421264 5.098441 9.334598 6.261371 10.246468 9.279768 4.234284 7.472082 11.034974 10.138170 2.074666 10.986390 9.260634 9.057576 6.639331 10.495559 8.751883 8.376611 11.825294 10.303540 11.744757 6.219270 5.996405 0.000000 8.364470 6.205247 4.204231 8.422432 6.488943 3.299377 2.596202 5.025110 1.014536 9.841590 7.683602 6.268930 5.554631 10.528330 7.531298 11.562130 10.382136 3.863769 7.802980 12.384785 11.285573 2.064157 12.258186 10.216266 10.236547 8.067593 11.851463 9.716642 8.553245 13.240176 11.363942 13.029062 5.883156 5.156133 1.767340 0.000000 C14H13N9 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 0 294.2100999999998 AuxInfo=1/0/N:23,20,21,16,17,10,19,15,14,12,11,13,22,18,9,8,4,5,2,7,6,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:36NN2NN2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;;;;s1;s1s4;s2s11;s3s5s12;s10;s1s2;s14;s14;s3s7s8;s4s5;s16;s17;s6s7s9;s20s21;s10;s10;s15;s16;s17;s19;s20;s21;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6298142 0.1161467 0.1065990 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= 13530 NPrTT= 70647 LenC2= 11135 LenP2D= 35353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.87D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1032.42713042278 -1032.41126317497 0.015867247806 -1032.66808582169 -0.256822646722 -1032.68617353734 -0.018087715649 -1032.72086041753 -0.034686880188 -1032.72408144714 -0.003221029613 -1032.72457998376 -0.000498536614 -1032.72460524257 -0.000025258817 -1032.72461617325 -0.000010930678 -1032.72452101032 0.000095162929 -1032.72452021135 0.000000798971 -1032.72452151294 -0.000001301584 -1032.72452153018 -0.000000017241 -1032.72452157731 -0.000000047130 -1032.72452157855 -0.000000001242 -1032.72452157870 -0.000000000153 -1032.72452157874 -0.000000000040 -1032.72452158 17 1.028082807469e+03 -5.921299782991e+03 2.102544662367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587902. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 9.74D+02 2.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.87D+02 3.00D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.21D+00 1.11D-01. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.74D-04 1.94D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.13D-07 4.33D-05. 20 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.71D-11 5.79D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.10D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.732 0.831 208.517 -25.837 9.295 141.009 631.560 9.399 445.764 -81.284 29.743 272.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3154.400S 2018-03-21T08:55:31.000+01:00 -14.08016 -14.07243 -14.01640 -14.01497 -14.01459 -14.00822 -14.00314 -13.99937 -13.98303 -10.00864 -10.00643 -9.98356 -9.98102 -9.97447 -9.96984 -9.96009 -9.94983 -9.93044 -9.91904 -9.91794 -9.91708 -9.91675 -9.91587 -0.98479 -0.96203 -0.91106 -0.86544 -0.85660 -0.83816 -0.82122 -0.79612 -0.78716 -0.74432 -0.71706 -0.70451 -0.68585 -0.65245 -0.62651 -0.60486 -0.58393 -0.56181 -0.55883 -0.55117 -0.53484 -0.51007 -0.50162 -0.48314 -0.47794 -0.47597 -0.46759 -0.43964 -0.43260 -0.42786 -0.42332 -0.41442 -0.41400 -0.40950 -0.40376 -0.39281 -0.38469 -0.38230 -0.36970 -0.35224 -0.33130 -0.32583 -0.31720 -0.31101 -0.30970 -0.27536 -0.27239 -0.26304 -0.24952 -0.24168 -0.23717 -0.22982 -0.22736 -0.21594 -0.20771 -0.20604 -0.16675 -0.08047 -0.05545 -0.05217 -0.04745 -0.01577 0.00940 0.04612 0.05584 0.07446 0.07787 0.08366 0.08506 0.09195 0.09357 0.10121 0.10319 0.10666 0.12250 0.12686 0.12883 0.13366 0.13782 0.14336 0.14426 0.15089 0.15866 0.16866 0.17660 0.18518 0.19822 0.20344 0.21390 0.21578 0.21961 0.22924 0.23842 0.24217 0.24743 0.25122 0.25918 0.25991 0.26769 0.27233 0.28146 0.28237 0.28863 0.29186 0.29298 0.30307 0.31283 0.31566 0.32322 0.33171 0.33335 0.34026 0.34163 0.34901 0.35045 0.35331 0.36247 0.36819 0.36906 0.37940 0.38585 0.39536 0.40077 0.40324 0.40557 0.41519 0.41892 0.42416 0.42897 0.43432 0.44173 0.44517 0.45802 0.46832 0.47300 0.47844 0.48523 0.49222 0.49844 0.50571 0.51261 0.54118 0.54201 0.54473 0.55421 0.56004 0.57971 0.59182 0.59768 0.60623 0.61365 0.61763 0.62923 0.63434 0.64371 0.65077 0.66212 0.66333 0.69601 0.70401 0.70569 0.71515 0.72396 0.72715 0.74330 0.76354 0.77945 0.80837 0.81788 0.83300 0.84736 0.85186 0.87507 0.89809 0.90872 0.92153 0.92687 0.93568 0.94059 0.95751 0.96647 0.99466 0.99831 1.00440 1.02563 1.04234 1.05793 1.07460 1.10148 1.11656 1.12753 1.14283 1.16348 1.16549 1.17737 1.21786 1.23560 1.24838 1.28326 1.32001 1.33036 1.38348 1.40559 1.43339 1.44501 1.45608 1.47270 1.50243 1.50611 1.56318 22.29030 22.35357 22.41770 22.45342 22.46858 22.49359 22.51777 22.54528 22.57892 22.60391 22.64314 22.67073 22.71509 22.76490 31.44362 31.46841 31.47398 31.48960 31.51421 31.52379 31.53779 31.56028 31.56892 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 N N N N N N N 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 -0.168330 -0.010778 -0.256701 -0.029097 -0.196787 -0.048219 -0.162184 -0.606707 -0.600345 -0.555981 0.128543 -0.095979 0.282590 0.503387 -0.215587 -0.442485 -0.356874 0.215371 -0.358479 -0.215292 -0.224040 0.055379 -0.238403 0.268873 0.238504 0.276203 0.232454 0.245813 0.246454 0.229859 0.230718 0.232504 0.404713 0.326578 0.331563 0.332762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N N N N N N N C C C C C C C C C C C C C C -0.168330 -0.010778 -0.256701 -0.029097 -0.196787 -0.048219 -0.162184 0.124584 0.063980 -0.048603 0.128543 -0.095979 0.282590 0.503387 0.060616 -0.210031 -0.111061 0.215371 -0.112025 0.014567 0.006678 0.055379 -0.005899 0.00000 9.95552532e-01 1.40432448e-01 -2.62756284e-02 3.48732188e+02 8.31130138e-01 2.08517078e+02 -2.58365987e+01 9.29521000e+00 1.41008829e+02 -8.6121 -5.9160 -4.4904 -0.0007 -0.0004 -0.0003 7.1383 15.1370 26.2599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.8297 15.0073 26.2537 51.5191 71.9813 105.1071 134.4392 175.9166 191.8265 213.1102 217.6328 257.3468 266.4354 295.4548 310.0116 342.5266 355.3889 360.5916 374.6577 402.7482 443.0118 460.7552 481.5603 485.6803 533.4042 553.6738 575.7447 609.1526 615.9556 634.7399 644.1239 651.5498 655.1263 670.5655 702.6506 718.4865 723.5879 767.9724 772.5740 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