Gaussian 09 GINC-KIMIK2019 CBGUSER 000208650 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:21,19,20,14,15,17,18,11,12,10,16,6,9,7,8,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s6;s1;s2s6;s8s9;s6;s7;s3s4s8;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s10;s11;s12;s14;s15;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24138.inp" -scrdir="/scratch/" chk=000208650.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 000208650 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21 7 8 9 13 5 13 27 16 28 7 9 11 12 10 13 10 22 14 23 15 24 15 25 26 17 18 19 29 20 30 21 31 21 32 33 1.3977 1.3901 1.211 1.2147 1.4098 1.3986 1.0269 1.4533 1.0418 1.4007 1.4833 1.4089 1.4039 1.339 1.5141 1.483 1.0968 1.3913 1.0954 1.3921 1.0873 1.4071 1.0896 1.0921 1.4092 1.4043 1.3947 1.0881 1.3978 1.0865 1.3998 1.0901 1.3973 1.09 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 13 4 4 16 7 7 9 1 1 6 1 1 10 2 2 6 8 8 9 6 6 14 7 7 15 3 3 4 11 11 15 12 12 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 13 27 27 16 28 28 9 11 11 6 12 12 10 13 13 6 10 10 9 22 22 14 23 23 15 24 24 4 8 8 15 25 25 14 26 26 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 117.1925 122.6718 113.4892 122.749 116.2504 109.28 111.4273 120.6704 117.7846 121.545 122.5027 114.3341 123.1632 124.4514 110.1146 125.4324 123.6562 123.0031 113.3407 121.8417 121.7985 116.3583 120.2236 118.5044 121.272 117.5175 120.4866 121.9958 122.7136 122.4328 114.7041 120.4647 120.0218 119.5134 120.8463 119.617 119.5367 117.1587 122.1531 120.3878 119.4025 120.7011 119.8955 119.3102 121.1344 119.5555 120.5017 119.6212 119.8761 120.6272 119.4753 119.8974 119.7659 120.0555 120.1783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 13 13 27 27 5 5 27 27 4 4 28 28 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 1 1 13 13 1 1 10 10 2 2 6 6 6 6 23 23 7 7 24 24 11 11 25 25 5 5 18 18 5 5 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 8 8 5 5 5 5 13 13 13 13 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 12 10 13 16 28 16 28 3 8 3 8 17 18 17 18 1 12 1 12 2 10 2 10 14 23 14 23 15 24 15 24 9 22 9 22 3 4 3 4 8 22 8 22 15 25 15 25 14 26 14 26 12 26 12 26 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -0.1293 179.8914 -0.06 -179.6061 -79.5661 47.5934 88.7852 -144.0553 -7.0593 177.2894 -174.3398 10.0088 157.338 -28.9388 31.2502 -155.0265 0.1085 -179.9141 -179.9558 0.0217 -179.8363 0.0809 0.2303 -179.8525 0.008 -179.9872 179.9431 -0.052 179.9491 -0.1067 -0.03 179.9142 0.2647 -179.2739 179.7415 0.2029 162.966 -21.369 -16.5746 159.0904 179.6566 -0.781 -0.2612 179.3012 -0.0281 179.9905 179.967 -0.0145 0.009 -179.9953 -179.9343 0.0614 0.0194 -179.9763 -179.9991 0.0052 173.0142 -6.6515 -0.8259 179.5084 -173.0577 6.9298 0.4674 -179.5451 0.661 -179.6922 -179.6706 -0.0237 0.0596 -179.9038 -179.9281 0.1084 -0.1416 179.6623 -179.7876 0.0163 -0.224 179.9723 179.7393 -0.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9526 LenP2D= 30660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.65D-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 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00596 0.00938 0.01138 0.01181 0.01655 0.01685 0.01757 0.01813 0.01850 0.01957 0.01966 0.01986 0.02042 0.02053 0.02062 0.02070 0.02095 0.02100 0.02106 0.02106 0.02117 0.02122 0.02126 0.02132 0.02143 0.02149 0.02402 0.03905 0.04363 0.12147 0.15178 0.15310 0.15964 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16014 0.16047 0.20676 0.21993 0.22000 0.22030 0.22597 0.22691 0.22893 0.23529 0.23914 0.24568 0.24867 0.24977 0.25016 0.25101 0.25358 0.26566 0.31013 0.32630 0.33639 0.34062 0.34202 0.34576 0.34800 0.34812 0.34866 0.35037 0.35087 0.35133 0.35250 0.37023 0.39978 0.40783 0.41304 0.41476 0.41681 0.42478 0.43353 0.44135 0.44653 0.45018 0.45169 0.45298 0.45724 0.45944 0.46104 0.46528 0.46584 0.49161 0.55712 0.76743 0.97070 RFO step: Lambda=-5.83116454D-08. 1 2 3 0.00191554 0.00000164 0.00000000 0.00000156 0.00000126 0.00000126 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 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 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 2.67386 2.65620 2.40651 2.40641 2.64445 2.61496 1.93322 2.68023 1.94124 2.68208 2.82156 2.68269 2.66452 2.59140 2.82260 2.77547 2.06494 2.65534 2.06934 2.66034 2.06718 2.68711 2.06841 2.06927 2.68824 2.68361 2.66056 2.07210 2.66927 2.06898 2.67706 2.07056 2.66989 2.07096 2.06858 2.06689 2.07990 2.05516 2.11447 2.09964 1.93600 2.07532 2.10784 2.05992 2.11542 2.11570 2.03276 2.13473 2.14957 1.97807 2.15552 2.13817 2.14650 1.99852 2.12785 2.06501 2.09032 2.10523 2.04778 2.13017 2.06765 2.09132 2.12422 2.13312 2.14728 2.00262 2.09497 2.09749 2.09072 2.10387 2.08506 2.09426 2.05812 2.13530 2.08880 2.09291 2.09075 2.09951 2.08852 2.10123 2.09279 2.10680 2.08144 2.09492 2.11006 2.07944 2.09361 2.07920 2.10144 2.10253 -0.00058 -3.14128 0.00301 -3.12977 -2.32736 0.20984 1.08668 -2.65930 0.09386 -3.02887 2.95348 -0.16926 3.09847 -0.09053 0.60832 -2.58069 -0.00119 3.13946 -3.14157 -0.00092 -3.13849 0.00069 0.00185 3.14104 0.00011 3.14150 -3.14026 0.00113 -3.14143 0.00053 0.00107 -3.14016 -0.00358 3.13719 3.12831 -0.01411 -3.08580 0.03677 0.06465 -3.09597 3.14078 0.00003 0.00161 -3.13914 0.00051 -3.14144 -3.14087 0.00036 -0.00041 3.14136 3.14081 -0.00061 -0.00036 3.14105 3.14159 -0.00018 3.10070 -0.03379 0.00521 -3.12927 -3.08856 0.09160 0.00481 -3.09821 -0.01339 3.13428 3.12106 -0.01445 -0.00686 -3.13517 3.09635 -0.03196 0.01134 -3.13566 -3.13638 -0.00019 -0.00115 -3.13733 3.12706 -0.00913 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00004 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00007 0.00002 0.00003 0.00001 0.00006 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00005 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00008 0.00004 -0.00005 -0.00002 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00099 0.00099 0.00060 0.00060 -0.00024 -0.00019 0.00018 0.00023 -0.00024 -0.00030 -0.00027 -0.00034 0.00001 0.00003 -0.00001 0.00001 0.00011 -0.00003 0.00013 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00006 -0.00005 -0.00002 -0.00001 -0.00020 -0.00025 -0.00024 -0.00029 -0.00009 -0.00010 0.00005 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00005 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00007 -0.00001 0.00003 0.00011 -0.00001 0.00008 0.00007 -0.00013 0.00010 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00006 -0.00012 -0.00005 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00012 0.00004 -0.00008 -0.00001 0.00016 0.00024 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00017 0.00017 -0.00002 -0.00004 0.00007 -0.00007 -0.00002 0.00009 -0.00001 0.00001 0.00000 -0.00004 0.00006 -0.00002 -0.00005 -0.00010 0.00014 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00005 0.00007 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00019 0.00009 -0.00031 -0.00044 -0.00139 -0.00069 -0.00073 -0.00004 -0.00054 -0.00050 -0.00120 -0.00116 -0.00081 -0.00064 -0.00153 -0.00135 -0.00005 0.00005 -0.00004 0.00007 -0.00043 0.00001 -0.00045 -0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00002 0.00001 -0.00008 -0.00009 0.00027 0.00018 0.00041 0.00033 -0.00095 -0.00099 -0.00108 -0.00113 0.00033 0.00042 -0.00011 -0.00002 -0.00001 0.00002 -0.00007 -0.00004 0.00004 0.00000 0.00005 0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00006 -0.00008 -0.00023 -0.00025 -0.00003 -0.00017 0.00014 0.00001 0.00018 0.00006 0.00020 0.00008 0.00000 0.00001 0.00013 0.00015 -0.00004 -0.00007 0.00008 0.00004 -0.00005 -0.00001 -0.00007 -0.00003 -0.00006 -0.00001 -0.00001 0.00004 0.00001 0.00011 0.00008 -0.00008 0.00011 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00010 -0.00004 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00009 -0.00012 -0.00003 0.00021 0.00021 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00015 0.00015 0.00000 -0.00003 0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00007 0.00008 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00007 0.00006 -0.00002 -0.00001 0.00003 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00018 0.00006 -0.00027 -0.00044 -0.00040 0.00030 -0.00014 0.00057 -0.00078 -0.00069 -0.00102 -0.00093 -0.00105 -0.00094 -0.00180 -0.00169 -0.00005 0.00008 -0.00004 0.00009 -0.00032 -0.00002 -0.00032 -0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00004 0.00001 -0.00008 -0.00011 0.00021 0.00013 0.00039 0.00032 -0.00115 -0.00124 -0.00132 -0.00141 0.00024 0.00032 -0.00006 0.00002 0.00001 0.00003 -0.00006 -0.00004 0.00004 -0.00001 0.00006 0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00008 -0.00009 -0.00019 -0.00020 -0.00002 -0.00017 0.00009 -0.00006 0.00018 0.00006 0.00019 0.00007 0.00001 0.00003 0.00017 0.00018 -0.00007 -0.00009 0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 2.67380 2.65619 2.40650 2.40645 2.64446 2.61507 1.93329 2.68015 1.94135 2.68208 2.82152 2.68270 2.66454 2.59137 2.82263 2.77552 2.06494 2.65533 2.06934 2.66034 2.06716 2.68709 2.06841 2.06927 2.68828 2.68350 2.66052 2.07210 2.66929 2.06901 2.67709 2.07056 2.66987 2.07096 2.06857 2.06692 2.07987 2.05525 2.11435 2.09961 1.93622 2.07554 2.10783 2.05991 2.11544 2.11569 2.03273 2.13476 2.14958 1.97791 2.15566 2.13817 2.14647 1.99855 2.12780 2.06504 2.09035 2.10521 2.04780 2.13017 2.06761 2.09136 2.12421 2.13311 2.14722 2.00269 2.09499 2.09747 2.09072 2.10388 2.08507 2.09423 2.05812 2.13524 2.08886 2.09289 2.09074 2.09954 2.08847 2.10127 2.09281 2.10677 2.08147 2.09493 2.11007 2.07941 2.09363 2.07922 2.10144 2.10251 -0.00040 -3.14122 0.00274 -3.13021 -2.32776 0.21015 1.08654 -2.65873 0.09308 -3.02956 2.95246 -0.17019 3.09742 -0.09147 0.60652 -2.58238 -0.00123 3.13954 3.14158 -0.00083 -3.13881 0.00068 0.00153 3.14101 0.00006 3.14152 -3.14031 0.00115 -3.14139 0.00054 0.00099 -3.14027 -0.00337 3.13732 3.12870 -0.01380 -3.08695 0.03553 0.06333 -3.09738 3.14102 0.00035 0.00155 -3.13912 0.00052 -3.14141 -3.14093 0.00032 -0.00037 3.14135 3.14087 -0.00059 -0.00037 3.14110 3.14156 -0.00016 3.10062 -0.03388 0.00502 -3.12947 -3.08858 0.09143 0.00490 -3.09827 -0.01321 3.13435 3.12125 -0.01438 -0.00684 -3.13514 3.09652 -0.03178 0.01127 -3.13575 -3.13634 -0.00016 -0.00117 -3.13734 3.12702 -0.00915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.007624 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.390293e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21 7 8 9 13 5 13 27 16 28 7 9 11 12 10 13 10 22 14 23 15 24 15 25 26 17 18 19 29 20 30 21 31 21 32 33 1.4149 1.4056 1.2735 1.2734 1.3994 1.3838 1.023 1.4183 1.0273 1.4193 1.4931 1.4196 1.41 1.3713 1.4937 1.4687 1.0927 1.4051 1.095 1.4078 1.0939 1.422 1.0946 1.095 1.4226 1.4201 1.4079 1.0965 1.4125 1.0949 1.4166 1.0957 1.4128 1.0959 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 13 4 4 16 7 7 9 1 1 6 1 1 10 2 2 6 8 8 9 6 6 14 7 7 15 3 3 4 11 11 15 12 12 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 13 27 27 16 28 28 9 11 11 6 12 12 10 13 13 6 10 10 9 22 22 14 23 23 15 24 24 4 8 8 15 25 25 14 26 26 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 118.4243 119.1697 117.7519 121.1502 120.3007 110.9248 118.9073 120.7705 118.025 121.2045 121.2206 116.4683 122.3111 123.1611 113.3348 123.502 122.5079 122.9855 114.5065 121.9167 118.3166 119.7667 120.6207 117.3294 122.0499 118.4675 119.8235 121.709 122.219 123.0302 114.7415 120.0332 120.1775 119.7893 120.5426 119.4653 119.9921 117.9216 122.3437 119.6794 119.9146 119.7911 120.293 119.6633 120.3916 119.9082 120.711 119.2578 120.0303 120.8974 119.1432 119.955 119.1295 120.4034 120.4663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 13 13 27 27 5 5 27 27 4 4 28 28 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 1 1 13 13 1 1 10 10 2 2 6 6 6 6 23 23 7 7 24 24 11 11 25 25 5 5 18 18 5 5 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 8 8 5 5 5 5 13 13 13 13 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 12 10 13 16 28 16 28 3 8 3 8 17 18 17 18 1 12 1 12 2 10 2 10 14 23 14 23 15 24 15 24 9 22 9 22 3 4 3 4 8 22 8 22 15 25 15 25 14 26 14 26 12 26 12 26 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -0.0333 -179.9822 0.1722 -179.3226 -133.348 12.0231 62.2622 -152.3668 5.378 -173.5415 169.2217 -9.6978 177.5295 -5.1871 34.8541 -147.8625 -0.0681 179.8778 180.0014 -0.0527 -179.8222 0.0398 0.1061 179.9681 0.0064 179.9949 -179.9238 0.0647 -179.9905 0.0305 0.0612 -179.9179 -0.2049 179.7475 179.2389 -0.8087 -176.803 2.1067 3.7041 -177.3862 179.9536 0.0019 0.0924 -179.8594 0.0294 -179.9912 -179.9586 0.0207 -0.0235 179.9866 179.9552 -0.0347 -0.0208 179.969 179.9998 -0.0104 177.6569 -1.9359 0.2985 -179.2942 -176.9613 5.2485 0.2758 -177.5143 -0.7671 179.5813 178.8236 -0.8281 -0.393 -179.6321 177.408 -1.8311 0.6497 -179.6599 -179.7014 -0.011 -0.0658 -179.756 179.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:21,19,20,14,15,17,18,11,12,10,16,6,9,7,8,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s6;s1;s2s6;s8s9;s6;s7;s3s4s8;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s10;s11;s12;s14;s15;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.120795 0.000000 3.507513 5.245992 0.000000 2.620741 5.995698 2.295183 0.000000 4.001561 7.307406 2.824157 1.409769 0.000000 2.453453 2.378564 5.120381 4.942284 6.348128 0.000000 1.397714 3.623092 4.729902 4.002452 5.381816 1.400672 0.000000 1.390066 3.571070 2.396000 2.453252 3.789296 2.786134 2.379421 0.000000 2.909947 1.211003 4.431218 4.893926 6.244312 1.483261 2.506286 2.467250 0.000000 2.414729 2.371137 2.958296 3.695818 4.960665 2.478391 2.789724 1.338955 1.483013 0.000000 3.710739 2.897935 6.524758 6.273816 7.678829 1.408931 2.405581 4.193235 2.524242 3.801355 0.000000 2.354051 4.838945 5.855680 4.699220 5.970318 2.466587 1.403874 3.625974 3.816323 4.188949 2.826299 0.000000 2.381667 4.905483 1.214733 1.398569 2.464174 4.290137 3.688073 1.514088 3.900305 2.536903 5.692300 4.727470 0.000000 4.157966 4.285479 7.379007 6.743132 8.109546 2.427831 2.762458 4.996868 3.795702 4.902348 1.391318 2.434475 6.412449 0.000000 3.629194 5.081291 7.091569 6.069481 7.356763 2.813952 2.390561 4.768048 4.296989 5.054524 2.429163 1.392123 6.006968 1.407094 0.000000 4.673050 8.040994 3.387558 2.431410 1.453267 7.039259 6.028491 4.533845 6.975348 5.704104 8.347370 6.522643 3.226646 8.720400 7.905845 0.000000 6.036747 9.187943 4.184645 3.673606 2.442855 8.363632 7.406375 5.758291 8.181722 6.833710 9.696600 7.931441 4.341074 10.114127 9.314768 1.409227 0.000000 4.426355 7.970338 3.944929 2.890802 2.501202 6.736370 5.648001 4.563570 6.867310 5.766266 7.947152 5.968163 3.577206 8.187704 7.300528 1.404251 2.441291 0.000000 6.973828 10.146740 5.254687 4.838045 3.724228 9.273519 8.289783 6.776626 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3.935240 6.356084 2.192396 3.455560 9.445466 10.808212 9.251323 11.846236 10.460120 11.701307 4.909436 0.000000 2.604122 5.847842 6.120815 4.513188 5.701916 3.460476 2.172306 4.006176 4.704194 4.837759 3.934363 1.093905 4.862283 3.458932 2.190289 6.205115 7.558747 5.684860 8.327349 6.684917 7.953975 5.896731 5.028729 0.000000 5.311078 4.993115 8.558089 7.930576 9.307933 3.445828 3.897065 6.139630 4.708188 5.929143 2.172266 3.444487 7.572336 1.094555 2.183230 10.060162 11.462849 9.620000 12.349180 10.675454 12.001421 6.891822 2.536516 4.361429 0.000000 4.566902 6.214362 8.175204 6.899864 8.162046 3.934936 3.415465 5.811117 5.427958 6.172769 3.439398 2.167369 6.987646 2.185791 1.095008 8.700940 10.069169 8.111138 10.809339 9.026858 10.347231 7.258988 4.364065 2.521488 2.513118 0.000000 2.222101 6.162859 3.240100 1.023013 2.082796 4.689841 3.544674 2.589843 4.923104 3.960322 5.949121 4.040318 2.103796 6.265134 5.447520 2.828820 4.168915 2.916717 5.205694 4.277067 5.261594 4.559684 6.839881 3.621791 7.343067 6.081694 0.000000 4.521526 7.327718 2.318912 2.010059 1.027261 6.698279 5.928675 3.925883 6.317962 4.927577 8.097892 6.751239 2.463700 8.726903 8.130550 2.115532 2.682374 3.350978 4.066761 4.535515 4.833022 4.881952 8.781440 6.471325 9.820567 8.868976 2.882506 0.000000 6.664295 9.799649 4.741222 4.044840 2.648972 9.006706 8.068222 6.309622 8.756864 7.390329 10.373520 8.651940 4.880911 10.846234 10.059706 2.185400 1.096508 3.450704 2.177606 3.919996 3.448504 7.351633 11.134790 8.135892 11.933409 10.645401 4.614440 2.511045 0.000000 3.973875 7.695869 4.497784 2.574745 2.746289 6.234380 5.089530 4.320565 6.505397 5.570405 7.389710 5.332813 3.669277 7.569710 6.646006 2.188285 3.453314 1.094859 3.922102 2.176265 3.445685 6.065079 8.289722 4.742378 8.590196 7.111634 2.389611 3.672765 4.360219 0.000000 8.340185 11.737789 6.870187 5.852280 4.598212 10.740550 9.679886 8.199229 10.647965 9.351391 12.044197 10.050346 6.865592 12.358530 11.429519 3.439340 2.165789 3.923558 1.095694 3.435322 2.181979 9.397409 12.875465 9.380292 13.416565 11.871219 6.211074 4.779381 2.496574 5.017689 0.000000 6.398130 10.063398 6.717022 4.950355 4.650114 8.556124 7.382866 6.795927 8.900966 8.003938 9.599788 7.381508 6.071879 9.611695 8.573026 3.437804 3.919418 2.168852 3.435587 1.095903 2.177928 8.445562 10.520835 6.641176 10.553550 8.831022 4.785857 5.478841 5.015875 2.492324 4.345649 0.000000 8.252728 11.871892 7.674176 6.209436 5.352155 10.573486 9.418821 8.412396 10.729362 9.623481 11.736619 9.542749 7.347253 11.851140 10.818553 3.935570 3.446209 3.449604 2.185111 2.182362 1.094647 9.871155 12.633681 8.781754 12.839294 11.111324 6.291084 5.911100 4.352219 4.348653 2.518976 2.515095 0.000000 0.6830402 0.1328227 0.1149407 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9370 LenP2D= 30090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.97D-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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -950.427280300774 -949.703700717824 0.723579582950 -950.344584457385 -0.640883739561 -950.670518859909 -0.325934402524 -950.805372421648 -0.134853561739 -950.825984005261 -0.020611583613 -950.831205172293 -0.005221167032 -950.831975890716 -0.000770718423 -950.832036443278 -0.000060552562 -950.832049175448 -0.000012732171 -950.831977798081 0.000071377367 -950.831977278411 0.000000519671 -950.831978083063 -0.000000804653 -950.831978156743 -0.000000073680 -950.831978201066 -0.000000044323 -950.831978204997 -0.000000003931 -950.831978205452 -0.000000000456 -950.831978205489 -0.000000000037 -950.831978205472 0.000000000017 -950.831978205 19 9.472072001573e+02 -5.216878837138e+03 1.819107882545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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. 2.37056437e-02 1.92420496e+00 7.09214903e-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 8 8 8 7 7 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 0.001082579 -0.000191779 0.000879307 0.059301402 -0.056404618 -0.026906106 -0.032131357 -0.058735999 -0.024494061 0.007341339 0.017058206 0.002825144 -0.007436336 -0.016200503 -0.011053960 0.002657343 -0.003373938 -0.001552936 -0.007218313 0.013149982 0.005271259 -0.033318571 0.013605888 0.011368507 -0.058284419 0.047292939 0.024426289 0.020909995 -0.021410239 -0.011264153 0.007300253 -0.006496965 -0.003226964 -0.000103990 -0.000602315 -0.000246496 0.028159889 0.046799741 0.024214832 0.010735213 0.002921652 -0.001731199 0.002255620 0.013439702 0.002737713 0.006184347 -0.006740466 0.015941941 0.000806052 -0.001458055 0.002786878 0.006584036 0.000797406 0.002024152 -0.009290361 -0.004265221 -0.000227741 0.002480181 0.006191512 -0.006383813 -0.008258292 0.005312881 -0.007114893 -0.003842685 0.003614823 0.001830481 -0.001232038 -0.000988814 0.000029055 -0.003547652 0.001527593 0.001156650 0.003238586 0.001253019 -0.000439390 0.000284367 0.002121240 0.000461636 0.003882823 -0.007826088 -0.001559720 0.001660091 0.009462039 0.000720130 -0.000283359 -0.004061680 0.004301163 0.005734891 0.000793114 0.000646204 -0.003465454 -0.001568969 -0.000002079 0.001242916 0.002782176 -0.002453374 -0.003429098 0.002201735 -0.002964458 0.059301402 0.016618743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -950.843572320539 -950.848911213004 -0.005338892464 -950.848109863546 0.000801349458 -950.848942603036 -0.000832739491 -950.848998189138 -0.000055586102 -950.849001785816 -0.000003596678 -950.849038024373 -0.000036238557 -950.849037728380 0.000000295993 -950.849038168325 -0.000000439945 -950.849038324687 -0.000000156362 -950.849038353552 -0.000000028865 -950.849038356022 -0.000000002470 -950.849038356320 -0.000000000298 -950.849038356395 -0.000000000075 -950.849038356 14 9.462975943491e+02 -5.156996021193e+03 1.789596733884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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 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 -18.863150 -18.759283 -18.750842 -14.088408 -14.068723 -10.031110 -10.013826 -10.007037 -9.996957 -9.964387 -9.944404 -9.941574 -9.940554 -9.933989 -9.933095 -9.932691 -9.915799 -9.915390 -9.914796 -9.914705 -9.907376 -1.045945 -0.990046 -0.944092 -0.933140 -0.818912 -0.808568 -0.770656 -0.756292 -0.725174 -0.707054 -0.685930 -0.677374 -0.638565 -0.608890 -0.595162 -0.572377 -0.565797 -0.554283 -0.527144 -0.518360 -0.498861 -0.487103 -0.481549 -0.450142 -0.444258 -0.440526 -0.436449 -0.416147 -0.407312 -0.401999 -0.398119 -0.390761 -0.383679 -0.375717 -0.369859 -0.363094 -0.360930 -0.353697 -0.345264 -0.337435 -0.326275 -0.324449 -0.312833 -0.304442 -0.266423 -0.254776 -0.248640 -0.238285 -0.234842 -0.231800 -0.208274 -0.185196 -0.121696 -0.082249 -0.060740 -0.047086 -0.033607 -0.012975 0.014873 0.032893 0.056497 0.062400 0.086236 0.089180 0.095364 0.100580 0.102165 0.112470 0.118368 0.125750 0.128159 0.136715 0.138044 0.146597 0.152685 0.161566 0.171379 0.180443 0.190688 0.195851 0.205456 0.209124 0.211633 0.218379 0.231871 0.234958 0.247650 0.257057 0.263094 0.264254 0.267992 0.270803 0.277856 0.288372 0.290694 0.304036 0.304519 0.316601 0.322098 0.326680 0.328023 0.333645 0.335539 0.339623 0.343143 0.346427 0.351556 0.356196 0.361336 0.369832 0.374262 0.381169 0.382963 0.387801 0.391973 0.398199 0.403046 0.405893 0.417985 0.421323 0.427553 0.429561 0.432775 0.444025 0.448646 0.465845 0.471815 0.476180 0.489750 0.504562 0.518563 0.531787 0.548919 0.559843 0.566392 0.581776 0.584420 0.592675 0.603185 0.615028 0.626947 0.631324 0.641846 0.658021 0.671629 0.683076 0.699331 0.717333 0.734098 0.744205 0.757506 0.766745 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85941 0.94208 0.90448 1.11497 1.07462 1.25983 0.31015 0.25926 0.45865 1.13255 0.85914 0.97678 0.86810 1.17207 1.20807 0.97859 0.33131 0.35475 0.35192 1.13254 0.85917 0.97406 0.86433 1.26481 1.04512 1.06071 0.43007 0.24545 0.39372 1.15915 0.83112 0.82861 0.72231 0.89979 1.02464 1.17120 0.11216 0.17692 0.43817 1.15916 0.83110 0.82358 0.77524 0.84207 1.04903 1.18870 0.06568 0.19336 0.42977 1.17431 0.81383 0.75196 0.45920 0.91228 0.90920 0.80358 -0.12060 -0.10626 0.22493 1.17444 0.81375 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AuxInfo=1/0/N:21,19,20,14,15,17,18,11,12,10,16,6,9,7,8,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s6;s1;s2s6;s8s9;s6;s7;s3s4s8;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s10;s11;s12;s14;s15;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208650 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:21,19,20,14,15,17,18,11,12,10,16,6,9,7,8,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s6;s1;s2s6;s8s9;s6;s7;s3s4s8;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s10;s11;s12;s14;s15;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24914.inp" -scrdir="/scratch/" chk=000208650-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 000208650 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000038 0.067107 0.027950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.984828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.2526290017 234 552 234 73 73 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 33 33 33 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 0 268.1827999999999 AuxInfo=1/0/N:21,19,20,14,15,17,18,11,12,10,16,6,9,7,8,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s6;s1;s2s6;s8s9;s6;s7;s3s4s8;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s10;s11;s12;s14;s15;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190952 0.000000 3.617937 5.249647 0.000000 2.630197 6.067405 2.327106 0.000000 4.019494 7.314315 2.750678 1.399381 0.000000 2.469481 2.427922 5.171189 4.977367 6.364173 0.000000 1.414947 3.700097 4.839498 4.042152 5.428144 1.419295 0.000000 1.405598 3.649320 2.434366 2.424034 3.724071 2.819765 2.423045 0.000000 2.917495 1.273471 4.413737 4.902493 6.202249 1.493106 2.532211 2.483389 0.000000 2.442308 2.411516 2.946530 3.710186 4.912054 2.491133 2.830852 1.371308 1.468715 0.000000 3.744081 2.916359 6.583131 6.332020 7.725231 1.419616 2.433739 4.238301 2.537916 3.815620 0.000000 2.401794 4.902847 6.016379 4.785392 6.094849 2.478281 1.410005 3.687706 3.840392 4.238667 2.840646 0.000000 2.422794 4.934968 1.273418 1.383779 2.400153 4.308798 3.738363 1.493656 3.878780 2.524409 5.724875 4.820670 0.000000 4.216721 4.319891 7.493809 6.837809 8.217099 2.453940 2.802533 5.067082 3.826666 4.943180 1.405145 2.457317 6.487028 0.000000 3.691113 5.138971 7.248531 6.173585 7.496814 2.839935 2.421225 4.843444 4.332951 5.109638 2.448764 1.407794 6.105060 1.421955 0.000000 4.907028 8.398367 3.925054 2.443904 1.418316 7.305170 6.263879 4.804704 7.261592 6.026526 8.617147 6.747345 3.573752 8.986315 8.144545 0.000000 6.276057 9.637809 4.808458 3.723040 2.434100 8.667623 7.650289 6.076363 8.541438 7.238116 9.998945 8.134332 4.731146 10.386792 9.535004 1.422555 0.000000 4.813647 8.493975 4.678363 2.886178 2.486654 7.157730 6.027218 4.997265 7.318892 6.252554 8.366590 6.312041 4.066117 8.585832 7.654097 1.420103 2.457828 0.000000 7.316657 10.789743 6.089951 4.892831 3.727391 9.715597 8.637471 7.236818 9.676435 8.420396 11.001804 8.991101 5.961051 11.295607 10.364546 2.450208 1.407907 2.827889 0.000000 6.120681 9.795281 5.994668 4.297706 3.763296 8.410283 7.252511 6.369150 8.629906 7.602000 9.557183 7.396497 5.456943 9.680029 8.679347 2.448952 2.823553 1.412517 2.439588 0.000000 7.262969 10.874277 6.609796 5.136538 4.257662 9.614349 8.475924 7.375387 9.729205 8.593343 10.815614 8.676749 6.277796 10.987892 9.991224 2.840924 2.454847 2.457823 1.416639 1.412846 0.000000 3.411939 2.707176 2.643086 4.081906 5.080834 3.498955 3.922565 2.120398 2.223674 1.092720 4.737065 5.329059 2.728896 5.947331 6.190108 6.231529 7.315622 6.620380 8.535725 7.959103 8.833504 0.000000 4.618093 2.576081 7.067661 7.119950 8.500496 2.154492 3.414348 4.866623 2.713044 4.156746 1.095046 3.935241 6.356084 2.192396 3.455560 9.445465 10.808212 9.251323 11.846236 10.460120 11.701307 4.909436 0.000000 2.604123 5.847843 6.120815 4.513187 5.701916 3.460477 2.172307 4.006176 4.704195 4.837760 3.934364 1.093905 4.862283 3.458933 2.190290 6.205115 7.558747 5.684860 8.327348 6.684917 7.953975 5.896732 5.028730 0.000000 5.311078 4.993114 8.558089 7.930576 9.307933 3.445828 3.897064 6.139629 4.708188 5.929143 2.172266 3.444487 7.572336 1.094555 2.183230 10.060162 11.462849 9.620000 12.349179 10.675454 12.001421 6.891822 2.536516 4.361429 0.000000 4.566902 6.214362 8.175204 6.899863 8.162045 3.934936 3.415464 5.811116 5.427958 6.172769 3.439398 2.167368 6.987645 2.185790 1.095007 8.700939 10.069168 8.111138 10.809338 9.026858 10.347231 7.258988 4.364064 2.521488 2.513118 0.000000 2.222101 6.162859 3.240100 1.023013 2.082797 4.689841 3.544675 2.589844 4.923104 3.960321 5.949121 4.040318 2.103796 6.265134 5.447520 2.828820 4.168915 2.916717 5.205694 4.277068 5.261594 4.559684 6.839881 3.621791 7.343067 6.081694 0.000000 4.521526 7.327719 2.318913 2.010060 1.027261 6.698279 5.928676 3.925884 6.317962 4.927578 8.097892 6.751239 2.463701 8.726903 8.130550 2.115532 2.682373 3.350978 4.066761 4.535515 4.833022 4.881953 8.781441 6.471325 9.820567 8.868975 2.882506 0.000000 6.664294 9.799648 4.741222 4.044840 2.648972 9.006706 8.068222 6.309622 8.756863 7.390328 10.373520 8.651939 4.880910 10.846234 10.059706 2.185400 1.096508 3.450703 2.177606 3.919996 3.448504 7.351633 11.134790 8.135891 11.933409 10.645401 4.614440 2.511043 0.000000 3.973874 7.695869 4.497784 2.574745 2.746290 6.234379 5.089530 4.320565 6.505397 5.570404 7.389709 5.332813 3.669277 7.569710 6.646006 2.188286 3.453314 1.094859 3.922102 2.176266 3.445685 6.065079 8.289722 4.742378 8.590196 7.111634 2.389611 3.672765 4.360219 0.000000 8.340185 11.737789 6.870187 5.852280 4.598211 10.740550 9.679886 8.199229 10.647965 9.351390 12.044196 10.050346 6.865591 12.358530 11.429520 3.439340 2.165789 3.923558 1.095694 3.435322 2.181979 9.397409 12.875465 9.380291 13.416564 11.871218 6.211074 4.779381 2.496574 5.017689 0.000000 6.398131 10.063399 6.717022 4.950356 4.650114 8.556125 7.382866 6.795928 8.900966 8.003938 9.599788 7.381508 6.071880 9.611695 8.573027 3.437805 3.919418 2.168853 3.435587 1.095903 2.177928 8.445563 10.520835 6.641176 10.553551 8.831022 4.785858 5.478841 5.015875 2.492325 4.345649 0.000000 8.252728 11.871892 7.674176 6.209436 5.352156 10.573486 9.418821 8.412397 10.729361 9.623481 11.736619 9.542749 7.347253 11.851140 10.818553 3.935571 3.446209 3.449604 2.185111 2.182362 1.094647 9.871155 12.633681 8.781753 12.839294 11.111324 6.291084 5.911100 4.352219 4.348653 2.518977 2.515094 0.000000 C16H12N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:21,19,20,14,15,17,18,11,12,10,16,6,9,7,8,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s1s6;s1;s2s6;s8s9;s6;s7;s3s4s8;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s10;s11;s12;s14;s15;s4;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6830402 0.1328227 0.1149407 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= 11325 NPrTT= 59130 LenC2= 9370 LenP2D= 30090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.97D-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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -950.425446709702 -950.311545104272 0.113901605429 -950.348868144339 -0.037323040067 -948.085558854704 2.263309289635 -950.622171550677 -2.536612695973 -950.552827345309 0.069344205368 -950.712954178357 -0.160126833048 -950.825609214357 -0.112655036000 -950.844506916890 -0.018897702533 -950.848509402549 -0.004002485659 -950.848901593688 -0.000392191139 -950.848939123153 -0.000037529465 -950.848953505788 -0.000014382636 -950.849049832793 -0.000096327004 -950.849046065612 0.000003767181 -950.849050310032 -0.000004244420 -950.849050308794 0.000000001238 -950.849050394327 -0.000000085533 -950.849050399735 -0.000000005408 -950.849050400073 -0.000000000338 -950.849050400167 -0.000000000094 -950.849050400144 0.000000000023 -950.849050400 22 9.462975689204e+02 -5.156996138312e+03 1.789596889990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500090. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.26D+03 2.43D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.41D+02 3.27D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.34D+00 9.15D-02. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.16D-03 3.36D-03. 85 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.54D-07 3.83D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.45D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.92D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.007 17.685 216.541 -12.647 1.920 98.366 676.460 105.814 501.166 -64.768 -15.126 181.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2406.800S Thu Nov 9 21:41:29 2017 -18.86314 -18.75928 -18.75084 -14.08840 -14.06872 -10.03110 -10.01382 -10.00704 -9.99695 -9.96439 -9.94441 -9.94158 -9.94056 -9.93398 -9.93310 -9.93270 -9.91580 -9.91539 -9.91480 -9.91471 -9.90738 -1.04594 -0.99004 -0.94409 -0.93314 -0.81892 -0.80857 -0.77066 -0.75629 -0.72517 -0.70705 -0.68593 -0.67737 -0.63856 -0.60889 -0.59516 -0.57238 -0.56580 -0.55428 -0.52714 -0.51836 -0.49886 -0.48710 -0.48155 -0.45014 -0.44426 -0.44052 -0.43645 -0.41615 -0.40731 -0.40200 -0.39812 -0.39076 -0.38368 -0.37571 -0.36985 -0.36309 -0.36093 -0.35370 -0.34527 -0.33744 -0.32628 -0.32445 -0.31283 -0.30444 -0.26642 -0.25478 -0.24864 -0.23828 -0.23484 -0.23180 -0.20827 -0.18519 -0.12169 -0.08225 -0.06074 -0.04709 -0.03361 -0.01297 0.01488 0.03289 0.05649 0.06240 0.08623 0.08918 0.09536 0.10058 0.10216 0.11247 0.11836 0.12575 0.12816 0.13671 0.13804 0.14660 0.15269 0.16157 0.17139 0.18044 0.19069 0.19586 0.20547 0.20911 0.21163 0.21838 0.23187 0.23496 0.24767 0.25705 0.26311 0.26426 0.26799 0.27080 0.27786 0.28839 0.29069 0.30402 0.30452 0.31661 0.32211 0.32669 0.32804 0.33366 0.33553 0.33961 0.34314 0.34643 0.35156 0.35618 0.36132 0.36985 0.37426 0.38118 0.38295 0.38781 0.39198 0.39816 0.40301 0.40585 0.41798 0.42133 0.42756 0.42956 0.43277 0.44402 0.44865 0.46584 0.47182 0.47618 0.48974 0.50457 0.51857 0.53179 0.54893 0.55986 0.56640 0.58178 0.58442 0.59267 0.60319 0.61503 0.62696 0.63135 0.64187 0.65805 0.67164 0.68308 0.69933 0.71733 0.73411 0.74422 0.75749 0.76676 0.78425 0.79528 0.81966 0.83385 0.84654 0.86166 0.86907 0.89605 0.90016 0.91031 0.92921 0.93531 0.94732 0.95818 0.96895 0.97316 0.97669 1.00137 1.02482 1.04788 1.06976 1.08542 1.09831 1.10706 1.12355 1.13971 1.16194 1.19567 1.24635 1.25628 1.28149 1.29853 1.34680 1.38381 1.46050 1.47108 1.53070 1.65624 1.67718 1.72937 22.23052 22.26879 22.41502 22.47583 22.52970 22.53633 22.54529 22.54819 22.57546 22.62407 22.64311 22.65053 22.66242 22.70947 22.74905 22.75910 31.42779 31.51022 41.48782 41.53651 41.55603 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 O O O N N 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 -0.315713 -0.233285 -0.270004 -0.364098 -0.357672 0.177779 0.227082 0.216484 0.144832 -0.383307 -0.348297 -0.359542 0.144179 -0.241402 -0.203506 0.434294 -0.396709 -0.363703 -0.196044 -0.202538 -0.261019 0.298441 0.283692 0.258570 0.240858 0.240420 0.351431 0.327301 0.232146 0.235798 0.227648 0.225249 0.230635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.315713 -0.233285 -0.270004 -0.012666 -0.030371 0.177779 0.227082 0.216484 0.144832 -0.084866 -0.064604 -0.100971 0.144179 -0.000544 0.036914 0.434294 -0.164563 -0.127904 0.031604 0.022711 -0.030385 0.00000 6.29404024e-01 2.32278060e+00 -6.56584349e-01 3.73007041e+02 1.76851000e+01 2.16541125e+02 -1.26470524e+01 1.91998492e+00 9.83656264e+01 -7.4638 -5.4671 -0.0007 -0.0006 -0.0004 2.8269 14.9158 30.8294 38.2555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8094 30.8187 38.2015 54.4578 81.1671 111.5053 141.0601 175.0498 197.2940 223.6421 244.6721 254.4342 277.5992 281.8580 344.1382 405.0740 425.6148 458.0537 460.1052 495.0172 499.2256 505.1974 512.7585 527.7185 572.9774 592.4084 594.2959 612.1238 627.2391 667.1048 691.7993 710.8842 717.5122 755.0793 759.4027 772.4852 784.4036 823.1621 830.7883 860.5158 883.1699 886.5083 908.8569 922.7636 961.6578 973.6697 981.6197 983.1970 1004.0364 1019.1894 1023.4360 1044.3304 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