Gaussian 09 GINC-KIMIK2063 CBGUSER 000219747 EM64L-G09RevD.01 27-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 228.1652999999999 0 1 AuxInfo=1/0/N:15,12,18,16,17,13,14,9,8,7,10,6,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s4s5;s1s5s7;s10;s8;s8;s12;s13;s14;s16s17;s3;s9;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22795.inp" -scrdir="/scratch/" chk=000219747.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219747 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 16 14 14 14 14 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 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 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 2 2 2 2 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 (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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 11 3 6 8 9 19 6 10 10 11 7 9 11 13 14 20 12 15 21 22 16 23 17 24 25 26 27 18 28 18 29 30 1.2067 1.4413 1.4431 1.454 1.412 1.0252 1.3182 1.4386 1.3169 1.4345 1.4692 1.3683 1.4836 1.4066 1.4031 1.0863 1.5067 1.5265 1.1136 1.112 1.3954 1.0943 1.398 1.0882 1.0961 1.0984 1.0977 1.3996 1.0907 1.3977 1.0901 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 9 6 10 2 2 4 6 6 9 2 2 13 3 3 7 4 4 5 1 1 5 10 10 10 15 15 21 8 8 16 8 8 17 12 12 12 25 25 26 13 13 18 14 14 18 16 16 17 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 9 19 19 10 11 4 7 7 9 11 11 13 14 14 7 20 20 5 12 12 5 7 7 15 21 22 21 22 22 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 17 30 30 105.7362 116.6795 121.771 108.3942 112.9171 121.4534 114.1381 122.9775 127.6754 106.5418 125.6642 108.3591 117.6182 134.0191 116.3942 122.3819 121.1442 109.2219 121.105 129.5543 125.6084 114.0697 120.3206 122.1728 123.8453 113.9795 110.2825 109.5414 109.7756 110.1415 110.3629 106.6683 118.9075 120.5236 120.5594 118.9146 121.417 119.6574 110.886 111.3501 111.4849 107.5066 107.6975 107.7312 120.5288 119.4825 119.9886 120.5249 119.4892 119.9844 119.9704 119.9642 120.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 3 3 8 8 3 3 6 6 2 2 19 19 10 10 6 6 11 11 10 10 2 2 4 4 6 6 11 11 6 6 9 9 2 2 14 14 2 2 13 13 4 4 4 5 5 5 10 10 10 21 21 21 22 22 22 8 8 23 23 8 8 24 24 13 13 28 28 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 6 6 6 6 8 8 8 8 9 9 9 9 6 6 10 10 10 10 11 11 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 9 19 4 7 4 7 13 14 13 14 7 20 7 20 2 7 5 12 4 12 1 7 9 11 9 11 3 20 3 20 1 5 1 5 16 23 16 23 17 24 17 24 15 21 22 15 21 22 25 26 27 25 26 27 25 26 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 13.5865 151.115 152.5069 -69.9645 173.3746 -10.4397 37.0546 -146.7596 168.6423 -8.1426 -59.427 123.7881 -11.6576 171.9445 -144.8508 38.7513 175.1953 -0.303 1.256 -179.1676 -1.1937 179.2543 -179.3253 0.1304 3.689 -176.9101 179.9733 -0.6258 4.8511 -179.1497 -174.4108 1.5885 -179.8498 0.7049 -0.6405 179.9142 -175.9918 5.1193 0.8358 -178.0531 175.5156 -5.6965 -1.1192 177.6687 84.5006 -154.1195 -37.3084 -95.8983 25.4816 142.2926 -179.9206 60.4193 -59.9298 59.057 -60.6031 179.0478 -58.4599 -178.12 61.5309 0.0349 -179.8249 178.9234 -0.9364 0.5369 -179.9 -178.2728 1.2903 -0.6039 179.806 179.2552 -0.3349 0.3129 179.9026 -179.2481 0.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7897 LenP2D= 26091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00307 0.00417 0.00679 0.01038 0.01126 0.01469 0.01597 0.01773 0.01863 0.02019 0.02083 0.02091 0.02095 0.02110 0.02116 0.02124 0.02128 0.02145 0.02167 0.03412 0.03806 0.04372 0.05420 0.05619 0.05663 0.06838 0.09163 0.12573 0.15080 0.15558 0.15806 0.15963 0.15995 0.16001 0.16003 0.16022 0.16033 0.16192 0.21567 0.21935 0.22014 0.22222 0.23516 0.23819 0.24753 0.24913 0.25005 0.25075 0.25482 0.26033 0.29403 0.31684 0.31945 0.32073 0.32299 0.32469 0.33863 0.33949 0.34060 0.34224 0.34313 0.34743 0.34821 0.34958 0.35147 0.35249 0.36407 0.37782 0.38863 0.39616 0.40461 0.41752 0.42262 0.42599 0.43651 0.45699 0.45895 0.46711 0.47590 0.49794 0.56925 0.60626 0.90855 RFO step: Lambda=-4.06300026D-08. 1 2 3 0.00203921 0.00000292 0.00000000 0.00000214 0.00000036 0.00000036 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 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 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 2.39721 2.66114 2.66314 2.69831 2.60287 1.92422 2.53275 2.67026 2.54231 2.68921 2.73214 2.63208 2.79632 2.68112 2.68214 2.05500 2.85993 2.93360 2.08264 2.08919 2.66336 2.06560 2.66648 2.07155 2.08778 2.08702 2.08752 2.67301 2.06941 2.67038 2.06934 2.06862 1.86422 2.12420 2.29293 1.92047 2.07923 2.24778 1.96130 2.11084 2.21442 1.87266 2.19602 1.87521 2.07182 2.33615 2.07590 2.10319 2.10409 1.89169 2.11820 2.27329 2.23368 1.99275 2.05635 2.14769 2.14291 1.99258 1.94232 1.88799 1.89981 1.91993 1.90747 1.90585 2.07726 2.07871 2.12687 2.08520 2.12342 2.07342 1.92664 1.92869 1.93288 1.88914 1.89172 1.89361 2.11204 2.07651 2.09463 2.10298 2.08237 2.09769 2.08440 2.10093 2.09779 0.02223 2.90455 3.10579 -0.29507 3.12324 -0.00434 0.04745 -3.08014 2.88544 -0.25222 -0.33020 2.81532 -0.03178 3.10727 -2.88197 0.25709 -3.11486 0.01024 -0.01547 -3.12535 0.00607 3.11495 -3.13178 0.00845 -0.01454 3.13074 3.14087 0.00297 0.02823 -3.11053 -3.11785 0.02658 3.12778 -0.01246 -0.00894 3.13401 -3.11836 0.05061 0.01930 -3.09491 3.10833 -0.08534 -0.02927 3.06024 1.34490 -2.82727 -0.75835 -1.76843 0.34258 2.41150 -3.12817 1.06580 -1.03303 1.06284 -1.02637 -3.12521 -1.02943 -3.11864 1.06571 0.00454 -3.13959 3.11796 -0.02616 0.01546 3.13918 -3.07555 0.04817 -0.01813 3.13586 3.12602 -0.00317 0.00796 3.13718 -3.11561 0.01362 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00014 0.00004 0.00006 0.00003 -0.00007 -0.00013 0.00007 -0.00009 0.00003 -0.00007 0.00019 -0.00004 0.00001 0.00001 -0.00002 -0.00005 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00001 0.00004 0.00001 0.00001 0.00007 -0.00006 0.00002 -0.00011 -0.00015 -0.00004 0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00007 0.00006 -0.00013 0.00007 0.00005 -0.00008 0.00003 -0.00001 0.00006 -0.00004 0.00009 -0.00007 -0.00002 0.00012 -0.00004 -0.00002 0.00010 -0.00003 -0.00013 -0.00004 0.00004 0.00000 -0.00002 -0.00016 0.00017 0.00005 0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00004 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-0.00011 -0.00005 -0.00009 -0.00003 -0.00008 0.00010 -0.00009 -0.00001 0.00003 0.00004 -0.00007 -0.00007 0.00002 0.00002 0.00000 -0.00003 0.00015 -0.00004 0.00002 0.00001 0.00004 -0.00008 -0.00004 0.00006 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00005 -0.00009 0.00005 -0.00010 -0.00016 -0.00004 0.00004 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00004 0.00008 -0.00015 0.00007 0.00004 -0.00012 0.00008 -0.00002 0.00000 0.00003 0.00005 -0.00001 -0.00004 0.00035 -0.00018 -0.00015 0.00021 -0.00010 -0.00013 -0.00005 0.00001 0.00004 -0.00002 -0.00012 0.00013 0.00001 0.00010 0.00000 -0.00008 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00012 -0.00118 0.00009 -0.00097 -0.00017 0.00032 -0.00040 0.00009 -0.00068 -0.00072 -0.00042 -0.00045 -0.00013 0.00021 0.00108 0.00142 0.00069 0.00011 -0.00021 -0.00041 0.00010 0.00031 -0.00046 0.00010 -0.00041 -0.00042 0.00007 0.00007 0.00033 -0.00005 0.00034 -0.00004 0.00038 -0.00017 0.00037 -0.00018 0.00003 0.00005 0.00006 0.00008 -0.00009 -0.00020 -0.00012 -0.00023 -0.00372 -0.00336 -0.00371 -0.00389 -0.00354 -0.00389 0.00024 0.00026 0.00025 0.00011 0.00013 0.00012 0.00021 0.00023 0.00022 0.00001 0.00003 -0.00001 0.00002 0.00011 0.00001 0.00023 0.00013 -0.00002 -0.00007 -0.00004 -0.00010 -0.00004 0.00001 0.00005 0.00011 2.39713 2.66124 2.66306 2.69830 2.60290 1.92426 2.53267 2.67020 2.54232 2.68923 2.73214 2.63205 2.79647 2.68108 2.68216 2.05501 2.85997 2.93351 2.08260 2.08925 2.66339 2.06559 2.66647 2.07156 2.08780 2.08705 2.08753 2.67303 2.06942 2.67042 2.06935 2.06863 1.86428 2.12411 2.29298 1.92037 2.07907 2.24774 1.96134 2.11086 2.21438 1.87265 2.19605 1.87521 2.07177 2.33620 2.07598 2.10303 2.10416 1.89173 2.11807 2.27338 2.23366 1.99275 2.05638 2.14774 2.14290 1.99255 1.94267 1.88781 1.89966 1.92014 1.90737 1.90571 2.07721 2.07872 2.12691 2.08518 2.12330 2.07355 1.92665 1.92879 1.93288 1.88906 1.89173 1.89356 2.11204 2.07651 2.09463 2.10296 2.08239 2.09770 2.08443 2.10092 2.09778 0.02210 2.90337 3.10588 -0.29604 3.12308 -0.00402 0.04705 -3.08005 2.88476 -0.25294 -0.33062 2.81487 -0.03192 3.10749 -2.88089 0.25851 -3.11417 0.01036 -0.01568 -3.12576 0.00617 3.11526 -3.13224 0.00854 -0.01494 3.13033 3.14095 0.00303 0.02856 -3.11058 -3.11750 0.02654 3.12816 -0.01263 -0.00857 3.13383 -3.11833 0.05066 0.01936 -3.09483 3.10824 -0.08554 -0.02939 3.06001 1.34119 -2.83064 -0.76206 -1.77232 0.33904 2.40761 -3.12793 1.06607 -1.03278 1.06295 -1.02624 -3.12509 -1.02923 -3.11841 1.06592 0.00455 -3.13956 3.11795 -0.02615 0.01556 3.13919 -3.07533 0.04830 -0.01815 3.13579 3.12598 -0.00327 0.00792 3.13719 -3.11555 0.01372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.009934 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307531e-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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 11 3 6 8 9 19 6 10 10 11 7 9 11 13 14 20 12 15 21 22 16 23 17 24 25 26 27 18 28 18 29 30 1.2685 1.4082 1.4093 1.4279 1.3774 1.0183 1.3403 1.413 1.3453 1.4231 1.4458 1.3928 1.4797 1.4188 1.4193 1.0875 1.5134 1.5524 1.1021 1.1056 1.4094 1.0931 1.411 1.0962 1.1048 1.1044 1.1047 1.4145 1.0951 1.4131 1.095 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 2 9 6 10 2 2 4 6 6 9 2 2 13 3 3 7 4 4 5 1 1 5 10 10 10 15 15 21 8 8 16 8 8 17 12 12 12 25 25 26 13 13 18 14 14 18 16 16 17 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 9 19 19 10 11 4 7 7 9 11 11 13 14 14 7 20 20 5 12 12 5 7 7 15 21 22 21 22 22 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 17 30 30 106.8121 121.7077 131.3755 110.0346 119.1312 128.7883 112.3742 120.942 126.8768 107.2952 125.8227 107.4415 118.7063 133.8517 118.9404 120.5037 120.5555 108.386 121.3636 130.2502 127.9802 114.1762 117.8202 123.0536 122.7797 114.1667 111.2868 108.1739 108.8511 110.0041 109.2898 109.197 119.0182 119.1016 121.8609 119.4731 121.6629 118.7982 110.3882 110.5057 110.746 108.2399 108.3878 108.4956 121.0111 118.9755 120.0133 120.4921 119.311 120.1889 119.4274 120.3744 120.1944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 3 3 8 8 3 3 6 6 2 2 19 19 10 10 6 6 11 11 10 10 2 2 4 4 6 6 11 11 6 6 9 9 2 2 14 14 2 2 13 13 4 4 4 5 5 5 10 10 10 21 21 21 22 22 22 8 8 23 23 8 8 24 24 13 13 28 28 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 6 6 6 6 8 8 8 8 9 9 9 9 6 6 10 10 10 10 11 11 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 9 19 4 7 4 7 13 14 13 14 7 20 7 20 2 7 5 12 4 12 1 7 9 11 9 11 3 20 3 20 1 5 1 5 16 23 16 23 17 24 17 24 15 21 22 15 21 22 25 26 27 25 26 27 25 26 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 1.2734 166.4186 177.9486 -16.9062 178.9487 -0.2488 2.7187 -176.4788 165.3236 -14.4512 -18.9192 161.3059 -1.8211 178.0337 -165.1247 14.7301 -178.4682 0.5869 -0.8863 -179.0696 0.3476 178.4736 -179.438 0.484 -0.8329 179.3783 179.9587 0.1699 1.6174 -178.2202 -178.6395 1.5229 179.2086 -0.7137 -0.512 179.5657 -178.6688 2.8999 1.106 -177.3254 178.0942 -4.8898 -1.677 175.339 77.0574 -161.9908 -43.4503 -101.3236 19.6282 138.1687 -179.2311 61.0659 -59.1885 60.8963 -58.8068 -179.0612 -58.9821 -178.6851 61.0605 0.2599 -179.8853 178.6461 -1.499 0.8855 179.8616 -176.2162 2.7598 -1.0387 179.6714 179.108 -0.1819 0.456 179.7471 -178.5111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1652999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,9,8,7,10,6,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s4s5;s1s5s7;s10;s8;s8;s12;s13;s14;s16s17;s3;s9;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710559 0.000000 4.427584 1.441296 0.000000 4.142005 2.478988 3.585551 0.000000 2.314570 4.172222 4.623097 2.451499 0.000000 3.654463 1.443086 2.299568 1.318186 2.747696 0.000000 2.377214 2.334138 2.266682 2.480786 2.447158 1.469164 0.000000 6.000033 1.454014 2.464426 3.105510 5.208852 2.531055 3.650284 0.000000 3.106505 2.314154 1.411962 3.568848 3.790740 2.301494 1.368257 3.608514 0.000000 3.510783 3.713761 4.550635 1.438592 1.316896 2.314761 2.765629 4.499934 4.103253 0.000000 1.206675 3.723816 3.734926 2.935611 1.434495 2.525917 1.483571 4.965495 2.625693 2.418363 0.000000 4.765311 4.944908 5.948498 2.471407 2.451093 3.656279 4.271344 5.476118 5.600628 1.506730 3.800000 0.000000 6.746789 2.431274 3.723091 3.108094 5.513038 3.095304 4.476733 1.406607 4.728613 4.526418 5.607081 5.157410 0.000000 6.773018 2.503611 2.859839 4.341578 6.259189 3.649517 4.494899 1.403100 4.139283 5.664992 5.855432 6.669708 2.447184 0.000000 5.483334 5.505737 6.581860 3.208291 3.312219 4.347221 4.997502 6.085960 6.270331 2.488985 4.571033 1.526501 5.579716 7.408235 0.000000 8.065589 3.715124 4.864964 4.353174 6.772718 4.437201 5.803163 2.413165 5.982052 5.719781 6.926204 6.156929 1.395418 2.806953 6.579201 0.000000 8.091092 3.764092 4.249308 5.299091 7.390740 4.839175 5.820218 2.412489 5.535255 6.652207 7.130445 7.461153 2.806720 1.398044 8.175584 2.422169 0.000000 8.665719 4.237293 5.079576 5.309140 7.617996 5.161305 6.374932 2.786466 6.322355 6.680858 7.598025 7.243811 2.427020 2.427522 7.819598 1.399645 1.397652 0.000000 5.218609 2.068582 1.025167 4.423271 5.539064 3.177888 3.166873 2.820592 2.134298 5.450029 4.612326 6.821106 4.050467 3.002698 7.326294 5.077543 4.297436 5.180735 0.000000 3.168072 3.339154 2.181427 4.602592 4.446424 3.368382 2.223823 4.571904 1.086348 4.979438 3.099585 6.485958 5.757721 4.917363 7.146471 6.974581 6.308247 7.212660 2.579123 0.000000 4.778237 5.799423 6.664394 3.374646 2.590738 4.432810 4.787899 6.381859 6.148758 2.152432 4.012431 1.113647 6.161374 7.496993 2.177420 7.136363 8.309979 8.155841 7.587960 6.934662 0.000000 5.556072 4.998054 6.127317 2.594819 3.280296 3.873606 4.746245 5.230332 5.997849 2.154155 4.516729 1.111954 4.743614 6.352271 2.178972 5.551692 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1.409273 2.262107 1.340271 2.756995 0.000000 2.414842 2.299528 2.246644 2.480900 2.436999 1.445785 0.000000 6.119698 1.427883 2.477011 3.157791 5.303602 2.585554 3.708207 0.000000 3.132131 2.282379 1.377382 3.584006 3.803575 2.288550 1.392837 3.634814 0.000000 3.576735 3.652749 4.492004 1.413042 1.345331 2.287974 2.727681 4.538702 4.086583 0.000000 1.268546 3.690633 3.711112 2.948544 1.423069 2.516972 1.479748 5.044403 2.642993 2.409107 0.000000 4.816512 4.909777 5.907336 2.457382 2.449644 3.651187 4.240757 5.533860 5.593238 1.513410 3.780802 0.000000 6.761400 2.452025 3.742104 3.040583 5.473960 3.074665 4.447356 1.418785 4.721396 4.433219 5.568870 5.075582 0.000000 7.085088 2.471992 2.904571 4.530107 6.556697 3.814337 4.699452 1.419326 4.252779 5.884852 6.125904 6.913207 2.464727 0.000000 5.617454 5.465205 6.514675 3.157769 3.391177 4.329462 4.999471 5.957068 6.285200 2.531043 4.620271 1.552393 5.289740 7.373411 0.000000 8.167272 3.736689 4.901739 4.368768 6.834629 4.477127 5.837858 2.437072 6.010015 5.727124 6.974729 6.180271 1.409391 2.824128 6.281215 0.000000 8.438513 3.754967 4.306593 5.506000 7.725796 5.014284 6.034610 2.444638 5.656436 6.907046 7.427181 7.752354 2.835085 1.411038 8.101858 2.441680 0.000000 8.922498 4.254114 5.139504 5.449817 7.854406 5.290153 6.521051 2.826527 6.411510 6.849718 7.801186 7.445587 2.457921 2.451823 7.635936 1.414496 1.413106 0.000000 5.291604 2.101432 1.018255 4.466169 5.601678 3.207317 3.229509 2.691653 2.165925 5.468826 4.673895 6.855259 4.049833 2.641576 7.380241 5.009492 3.972618 4.989630 0.000000 3.187408 3.309472 2.153812 4.622876 4.467179 3.357799 2.253857 4.590944 1.087458 4.974653 3.129729 6.487241 5.750491 5.015598 7.181560 6.998627 6.417223 7.293300 2.594123 0.000000 4.760174 5.740749 6.603570 3.355446 2.518029 4.404719 4.716440 6.483443 6.104356 2.132007 3.934515 1.102086 6.121175 7.837257 2.189761 7.242828 8.733949 8.482734 7.589979 6.894727 0.000000 5.582998 4.983814 6.113576 2.607176 3.256980 3.890968 4.715527 5.376284 5.992156 2.143334 4.481411 1.105553 4.775616 6.700684 2.183137 5.732461 7.405403 6.996548 7.026281 6.951912 1.799476 0.000000 6.313698 2.658303 4.047247 2.298603 4.749645 2.746704 4.176184 2.171698 4.756364 3.598949 5.072625 4.081984 1.093069 3.446375 4.208923 2.192619 3.927638 3.457440 4.560207 5.828827 5.156117 3.819585 0.000000 6.957467 2.737256 2.620567 5.049121 6.786491 4.107024 4.684891 2.202183 3.952934 6.307916 6.145208 7.478485 3.465902 1.096216 8.045696 3.918652 2.164022 3.434397 2.109775 4.527578 8.324427 7.338071 4.360534 0.000000 6.579363 6.462657 7.565435 4.121163 4.320931 5.358864 6.064539 6.842016 7.364064 3.487856 5.626582 2.196706 6.037601 8.243208 1.104804 6.882974 8.867523 8.275031 8.425369 8.265789 2.541180 2.519744 4.945724 8.971284 0.000000 5.242325 5.749419 6.630378 3.604243 3.265938 4.560360 4.964919 6.412208 6.234937 2.800126 4.406792 2.197905 5.895764 7.826083 1.104403 6.971554 8.653047 8.287486 7.492677 7.026852 2.529422 3.102867 4.853296 8.418359 1.790000 0.000000 5.970722 4.963452 6.109178 2.896080 3.842203 4.035987 4.931618 5.264840 6.090736 2.789088 4.872388 2.201163 4.464324 6.662780 1.104667 5.373180 7.289479 6.743813 6.887318 7.047783 3.108799 2.538479 3.382323 7.417149 1.791885 1.792774 0.000000 8.793289 4.612610 5.860642 4.771411 7.236421 5.140477 6.555569 3.426553 6.882828 6.025541 7.561865 6.219191 2.163551 3.919165 6.156347 1.095085 3.435859 2.179363 6.034280 7.904531 7.291499 5.691067 2.517171 5.013418 6.604297 6.923717 5.206066 0.000000 9.234649 4.636822 4.957298 6.535642 8.683334 5.955311 6.862483 3.434630 6.324706 7.923799 8.290097 8.809227 3.930035 2.168645 9.191002 3.437149 1.095048 2.179964 4.453172 6.969151 9.771958 8.452150 5.022411 2.475632 9.960484 9.730029 8.382998 4.345541 0.000000 10.011551 5.348721 6.209753 6.452303 8.887162 6.366063 7.613126 3.921188 7.496910 7.835974 8.880603 8.326864 3.448326 3.443087 8.451377 2.182884 2.179706 1.094665 6.002026 8.361997 9.372159 7.810915 4.363973 4.333956 9.008079 9.145147 7.525630 2.515779 2.514331 0.000000 0.7005647 0.2838118 0.2062557 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7876 LenP2D= 26029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.333114007440 -794.020069871350 1.313044136090 -795.224346078333 -1.204276206983 -795.697729764852 -0.473383686519 -795.710712688376 -0.012982923524 -795.726523855202 -0.015811166826 -795.727338597594 -0.000814742392 -795.727854985940 -0.000516388346 -795.727910363493 -0.000055377553 -795.727923612987 -0.000013249494 -795.728014940294 -0.000091327307 -795.728012761411 0.000002178882 -795.728015651773 -0.000002890361 -795.728015635707 0.000000016066 -795.728015682213 -0.000000046506 -795.728015689178 -0.000000006965 -795.728015689563 -0.000000000385 -795.728015689585 -0.000000000022 -795.728015689571 0.000000000014 -795.728015690 19 7.924096077635e+02 -4.303475736197e+03 1.490097396047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12011049e+00 -5.24110148e-01 -8.99078396e-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 8 7 7 7 7 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 -0.058572443 -0.061233391 0.008347209 -0.002266937 -0.000268374 0.028726941 -0.015219365 0.000742694 -0.011326981 0.000111243 0.012342521 -0.000606483 -0.015433403 -0.004620658 0.001551836 -0.007210045 -0.018153562 -0.012950344 -0.000065537 0.022340771 0.002082630 -0.010849049 -0.000465618 -0.013656312 0.020073131 -0.005192491 0.002383055 0.023285455 -0.003398737 0.004214305 0.052994954 0.056673007 -0.008371968 -0.001726279 0.000934324 0.016136922 -0.008018480 0.005852370 -0.004808549 -0.003080617 -0.008384129 -0.000134292 -0.002383385 0.005489000 -0.008521285 0.000933559 0.010285536 -0.000432532 0.007355832 -0.004842163 0.004541629 0.010534528 0.005085771 0.002311957 0.002316524 -0.002803449 0.001657084 0.000788745 -0.002061783 -0.001644551 0.003371505 -0.003306286 -0.005434140 -0.000863803 -0.003463134 -0.004124844 0.000174322 -0.002588958 0.000116846 -0.002540184 -0.003857041 0.000108230 -0.001177085 0.005643962 0.001322149 -0.003244498 -0.002698872 -0.000751902 0.004304919 -0.000397728 -0.002449345 0.000249409 0.002825499 -0.000770872 0.002314579 -0.002021275 0.001725459 0.003842407 0.001542195 0.000758149 0.061233391 0.014330053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.744851338247 -795.744881511595 -0.000030173348 -795.744881449492 0.000000062103 -795.744881580499 -0.000000131008 -795.744881608290 -0.000000027791 -795.744881615081 -0.000000006791 -795.744881615490 -0.000000000409 -795.744881615520 -0.000000000030 -795.744881615550 -0.000000000030 -795.744881616 9 7.920174225965e+02 -4.292993794359e+03 1.484916381088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.13254 0.85916 0.97591 0.85966 1.19154 1.16949 1.00491 0.34204 0.33103 0.37017 1.15919 0.83097 0.82577 0.76027 1.01214 0.86502 1.18483 0.13270 0.06066 0.39740 1.15917 0.83118 0.83900 0.69340 1.02619 0.88806 1.17594 0.11436 0.10363 0.41612 1.15970 0.83031 0.87638 0.77319 0.99567 1.01868 0.92953 0.09188 0.13432 0.31301 1.15979 0.83026 0.88916 0.74129 1.12150 0.92433 0.87653 0.26408 -0.08881 0.30015 1.17432 0.81395 0.77390 0.23331 0.82351 0.93661 0.81997 0.02940 0.02019 0.18689 1.17425 0.81396 0.75062 0.45169 0.93382 0.87495 0.84185 -0.02421 -0.07354 0.24482 1.17435 0.81411 0.76521 0.30563 0.81222 0.93590 0.83889 -0.10297 -0.17967 0.19221 1.17437 0.81407 0.76315 0.55182 0.80411 0.99698 0.78764 0.03851 0.14884 0.18986 1.17458 0.81400 0.78818 0.35137 0.83924 0.93452 0.72124 0.17015 -0.06358 0.22437 1.17450 0.81400 0.78754 0.26229 0.87692 0.87024 0.75418 0.18157 0.11516 0.18228 1.17425 0.81419 0.72690 0.65800 0.94547 0.85280 0.88189 0.17785 0.10080 0.11524 1.17435 0.81406 0.75449 0.56337 0.96767 0.89977 0.75727 0.10867 0.08577 0.22361 1.17432 0.81412 0.74626 0.54317 0.90827 0.92382 0.80122 0.06166 0.18218 0.25894 1.17427 0.81439 0.72772 0.68146 0.92849 0.90106 0.86774 0.23718 0.20361 0.15176 1.17442 0.81411 0.75670 0.54024 0.91055 0.94575 0.74588 -0.04580 0.13901 0.23676 1.17442 0.81414 0.75683 0.52637 0.92548 0.92204 0.75487 0.08578 0.01075 0.23336 1.17441 0.81417 0.75598 0.53578 0.93718 0.90996 0.75767 0.11636 0.00734 0.23507 0.48564 0.17313 0.50463 0.19422 0.51039 0.25302 0.51083 0.27845 0.50282 0.17534 0.51686 0.26575 0.51137 0.26812 0.51001 0.25598 0.51027 0.26874 0.51435 0.24856 0.51498 0.24975 0.51456 0.24697 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 O N N N N 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 -0.236445 -0.228949 -0.247051 -0.122687 -0.018270 0.187940 0.011800 0.444122 -0.269356 0.045936 -0.018682 -0.447383 -0.349034 -0.413964 -0.687675 -0.217626 -0.204034 -0.243912 0.341238 0.301152 0.236591 0.210721 0.321837 0.217392 0.220507 0.234011 0.220988 0.237089 0.235271 0.238477 0.00000 4.00755314e+00 -5.85729350e-01 -4.86260947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.1862 -1.4888 -1.2360 10.3683 -122.8527 -87.1531 -107.5143 -15.7344 0.5820 2.4282 -17.0127 18.6869 -1.6742 -15.7344 0.5820 2.4282 231.1795 -43.0245 10.7686 45.6660 52.3767 4.8428 -11.2441 -8.7196 -6.9630 -1.8046 -4881.9329 -1743.7853 -194.9711 -162.9916 61.9623 -33.2298 41.4059 12.2554 3.9957 -1099.4460 -864.4945 -366.9017 -7.8741 -11.4609 8.3858 0 -795.7448816 9.193E-9 2.273E-5 -12.6485058,13.8932626,-1.2447568,-11.6981191,0.4327246,1.8053096 C01 [X(C13H12N4O1)] 4.0075531 -0.5857294 -0.4862609 @ 0.000019784 0.000023291 0.000039916 0.000021106 0.000041896 0.000035379 -0.000019619 -0.000034241 0.000042233 0.000020970 0.000002130 -0.000021785 0.000021940 0.000060272 0.000031650 -0.000020998 -0.000024493 -0.000028150 0.000033194 0.000036948 0.000029451 -0.000030090 0.000003980 -0.000008347 -0.000006803 0.000011672 -0.000007182 -0.000033409 -0.000054149 0.000040868 -0.000036587 -0.000064410 -0.000084289 -0.000018869 0.000033003 -0.000024840 0.000005370 0.000024650 0.000008898 -0.000010962 -0.000011743 -0.000001985 0.000004979 0.000005299 0.000013710 0.000004219 -0.000015355 -0.000008402 0.000003977 -0.000006921 -0.000003467 0.000007485 0.000006201 0.000001671 -0.000000673 0.000001736 -0.000028410 0.000014069 -0.000011616 0.000020262 0.000009101 -0.000009778 -0.000010903 0.000008827 -0.000005007 0.000002053 -0.000007564 -0.000010508 -0.000008504 0.000009636 -0.000004297 0.000001400 -0.000000778 0.000006801 -0.000003769 -0.000003773 -0.000001297 -0.000008278 0.000005464 -0.000001043 -0.000008632 -0.000002894 0.000002895 -0.000005347 0.000000645 -0.000005625 -0.000000070 0.000002249 -0.000000291 -0.000005130 228.1652999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,9,8,7,10,6,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s4s5;s1s5s7;s10;s8;s8;s12;s13;s14;s16s17;s3;s9;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219747 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:15,12,18,16,17,13,14,9,8,7,10,6,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s4s5;s1s5s7;s10;s8;s8;s12;s13;s14;s16s17;s3;s9;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6207.inp" -scrdir="/scratch/" chk=000219747-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219747 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 16 14 14 14 14 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 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 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 2 2 2 2 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 (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| 0.000101 0.000030 0.049394 0.012381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.3150833628 204 480 204 63 63 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 30 30 30 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 0 228.1652999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,9,8,7,10,6,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s4s5;s1s5s7;s10;s8;s8;s12;s13;s14;s16s17;s3;s9;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714275 0.000000 4.423602 1.408216 0.000000 4.217041 2.459535 3.567293 0.000000 2.367185 4.149646 4.600547 2.479178 0.000000 3.692631 1.409273 2.262107 1.340272 2.756995 0.000000 2.414841 2.299528 2.246644 2.480901 2.436999 1.445786 0.000000 6.119698 1.427882 2.477011 3.157791 5.303602 2.585554 3.708207 0.000000 3.132131 2.282379 1.377381 3.584007 3.803575 2.288550 1.392837 3.634814 0.000000 3.576735 3.652750 4.492005 1.413042 1.345331 2.287975 2.727681 4.538702 4.086584 0.000000 1.268546 3.690633 3.711112 2.948544 1.423069 2.516972 1.479748 5.044403 2.642993 2.409108 0.000000 4.816511 4.909777 5.907336 2.457382 2.449643 3.651187 4.240757 5.533859 5.593238 1.513409 3.780801 0.000000 6.761400 2.452026 3.742105 3.040584 5.473960 3.074665 4.447357 1.418786 4.721397 4.433219 5.568870 5.075583 0.000000 7.085088 2.471992 2.904572 4.530108 6.556697 3.814337 4.699453 1.419326 4.252779 5.884853 6.125905 6.913207 2.464727 0.000000 5.617455 5.465205 6.514675 3.157768 3.391177 4.329463 4.999471 5.957068 6.285201 2.531043 4.620272 1.552393 5.289740 7.373412 0.000000 8.167271 3.736689 4.901739 4.368768 6.834628 4.477126 5.837858 2.437072 6.010015 5.727124 6.974729 6.180271 1.409390 2.824128 6.281214 0.000000 8.438513 3.754968 4.306594 5.506001 7.725796 5.014283 6.034611 2.444638 5.656436 6.907047 7.427182 7.752354 2.835085 1.411038 8.101858 2.441680 0.000000 8.922499 4.254114 5.139504 5.449818 7.854406 5.290153 6.521052 2.826528 6.411510 6.849718 7.801187 7.445588 2.457921 2.451823 7.635937 1.414496 1.413106 0.000000 5.291604 2.101432 1.018255 4.466169 5.601677 3.207317 3.229509 2.691653 2.165925 5.468826 4.673895 6.855259 4.049833 2.641576 7.380241 5.009491 3.972618 4.989631 0.000000 3.187409 3.309472 2.153811 4.622877 4.467179 3.357799 2.253857 4.590944 1.087458 4.974653 3.129729 6.487241 5.750491 5.015599 7.181561 6.998626 6.417223 7.293300 2.594123 0.000000 4.760175 5.740749 6.603570 3.355446 2.518030 4.404719 4.716440 6.483443 6.104357 2.132007 3.934516 1.102086 6.121175 7.837258 2.189761 7.242828 8.733950 8.482735 7.589979 6.894727 0.000000 5.582998 4.983814 6.113577 2.607176 3.256980 3.890969 4.715527 5.376284 5.992156 2.143334 4.481411 1.105553 4.775617 6.700685 2.183137 5.732460 7.405403 6.996548 7.026281 6.951912 1.799476 0.000000 6.313698 2.658304 4.047247 2.298604 4.749645 2.746703 4.176184 2.171698 4.756364 3.598949 5.072625 4.081984 1.093069 3.446375 4.208924 2.192619 3.927638 3.457440 4.560208 5.828827 5.156117 3.819585 0.000000 6.957467 2.737255 2.620567 5.049121 6.786491 4.107024 4.684891 2.202183 3.952934 6.307916 6.145208 7.478485 3.465902 1.096216 8.045696 3.918652 2.164023 3.434398 2.109775 4.527577 8.324427 7.338071 4.360534 0.000000 6.579363 6.462658 7.565435 4.121162 4.320931 5.358865 6.064539 6.842016 7.364064 3.487856 5.626582 2.196706 6.037601 8.243208 1.104804 6.882974 8.867524 8.275031 8.425369 8.265789 2.541180 2.519744 4.945724 8.971284 0.000000 5.242324 5.749418 6.630378 3.604242 3.265938 4.560360 4.964919 6.412207 6.234936 2.800126 4.406792 2.197905 5.895764 7.826083 1.104403 6.971553 8.653046 8.287486 7.492676 7.026852 2.529422 3.102867 4.853296 8.418358 1.790001 0.000000 5.970723 4.963453 6.109178 2.896079 3.842203 4.035987 4.931619 5.264840 6.090736 2.789088 4.872388 2.201163 4.464325 6.662781 1.104667 5.373180 7.289479 6.743814 6.887318 7.047783 3.108800 2.538479 3.382324 7.417149 1.791885 1.792774 0.000000 8.793289 4.612609 5.860641 4.771411 7.236420 5.140476 6.555569 3.426552 6.882828 6.025540 7.561865 6.219191 2.163550 3.919165 6.156346 1.095085 3.435858 2.179363 6.034280 7.904531 7.291499 5.691067 2.517170 5.013417 6.604297 6.923716 5.206065 0.000000 9.234649 4.636822 4.957298 6.535643 8.683334 5.955310 6.862483 3.434630 6.324706 7.923800 8.290098 8.809228 3.930035 2.168644 9.191002 3.437149 1.095048 2.179964 4.453172 6.969151 9.771959 8.452150 5.022411 2.475633 9.960484 9.730029 8.382998 4.345541 0.000000 10.011551 5.348721 6.209753 6.452304 8.887162 6.366062 7.613126 3.921188 7.496910 7.835974 8.880603 8.326865 3.448325 3.443086 8.451378 2.182884 2.179705 1.094664 6.002026 8.361997 9.372160 7.810916 4.363973 4.333956 9.008079 9.145147 7.525630 2.515779 2.514330 0.000000 C13H12N4O 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 0 228.1652999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,9,8,7,10,6,11,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s4s5;s1s5s7;s10;s8;s8;s12;s13;s14;s16s17;s3;s9;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7005647 0.2838118 0.2062557 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= 8778 NPrTT= 45564 LenC2= 7876 LenP2D= 26029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.328299695243 -793.077513873079 2.250785822164 -794.942049713555 -1.864535840476 -795.675931662585 -0.733881949030 -795.691175375303 -0.015243712718 -795.739322127958 -0.048146752655 -795.743670531036 -0.004348403078 -795.744797695903 -0.001127164867 -795.744839393098 -0.000041697195 -795.744863193643 -0.000023800544 -795.744873374996 -0.000010181353 -795.744869642663 0.000003732333 -795.744873930150 -0.000004287487 -795.744873976575 -0.000000046425 -795.744874023946 -0.000000047372 -795.744874027959 -0.000000004013 -795.744874028789 -0.000000000830 -795.744874028874 -0.000000000084 -795.744874028849 0.000000000025 -795.744874029 19 7.920174465963e+02 -4.292993788112e+03 1.484916384124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 9.60D+02 2.47D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 3.59D+02 4.61D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 1.63D+00 1.57D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 1.03D-03 2.75D-03. 73 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 2.67D-07 4.93D-05. 15 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 2.02D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 3.41D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.866 -10.019 200.723 -0.300 -2.779 78.566 567.655 -30.846 425.392 -3.040 -12.294 123.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.600S 2017-11-27T19:26:11.000+01:00 -18.72017 -14.13085 -14.12989 -13.99763 -13.97499 -10.00331 -9.99510 -9.99223 -9.98807 -9.96882 -9.94582 -9.93887 -9.93649 -9.93345 -9.93185 -9.92983 -9.88699 -9.87806 -1.03241 -0.92625 -0.88983 -0.85380 -0.80728 -0.78718 -0.76397 -0.70838 -0.70771 -0.69324 -0.63164 -0.61876 -0.61131 -0.57384 -0.56407 -0.54328 -0.52247 -0.49405 -0.49058 -0.46921 -0.46406 -0.45435 -0.44061 -0.42497 -0.41769 -0.40331 -0.39269 -0.37349 -0.37223 -0.36150 -0.34862 -0.33991 -0.33528 -0.33096 -0.32259 -0.30487 -0.29424 -0.28933 -0.25906 -0.25664 -0.24348 -0.23751 -0.19733 -0.19658 -0.17960 -0.10892 -0.06833 -0.06045 -0.02979 -0.01795 -0.00476 0.03663 0.06512 0.07543 0.08601 0.09611 0.10512 0.11361 0.11629 0.11978 0.12584 0.13109 0.14254 0.14525 0.16366 0.17045 0.18132 0.18296 0.18631 0.19205 0.20275 0.20752 0.20962 0.21638 0.22117 0.22863 0.24181 0.24955 0.25339 0.26186 0.26897 0.27654 0.28866 0.29024 0.29565 0.29859 0.30585 0.31114 0.32318 0.32378 0.33032 0.33311 0.34076 0.35068 0.35459 0.35777 0.36016 0.37114 0.38196 0.38302 0.39506 0.39608 0.40584 0.41585 0.42489 0.42835 0.43987 0.44276 0.45442 0.46463 0.47270 0.49239 0.50463 0.50548 0.51854 0.53975 0.55908 0.57220 0.57739 0.59266 0.60475 0.60788 0.61546 0.62909 0.65312 0.67900 0.68470 0.70017 0.73266 0.73560 0.75474 0.77200 0.78983 0.81572 0.83060 0.84903 0.86793 0.87658 0.90615 0.91730 0.92521 0.92917 0.94506 0.95737 0.97664 0.98912 0.99564 1.03352 1.04156 1.07065 1.09077 1.10225 1.10512 1.12195 1.14703 1.15456 1.15997 1.18592 1.23366 1.26663 1.32835 1.34053 1.37882 1.44487 1.45603 1.48499 1.52822 1.72160 22.26607 22.34187 22.46396 22.51983 22.52693 22.54993 22.56180 22.60138 22.60955 22.64921 22.66694 22.69388 22.74340 31.36257 31.46745 31.54913 31.57480 41.58285 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 O N N N N 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 -0.236432 -0.228941 -0.247040 -0.122647 -0.018242 0.187909 0.011866 0.444087 -0.269360 0.045880 -0.018745 -0.447385 -0.349021 -0.413953 -0.687673 -0.217600 -0.204047 -0.243921 0.341234 0.301145 0.236591 0.210723 0.321843 0.217387 0.220509 0.234012 0.220984 0.237083 0.235275 0.238476 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 O N N N N C C C C C C C C C C C C C -0.236432 -0.228941 0.094194 -0.122647 -0.018242 0.187909 0.011866 0.444087 0.031785 0.045880 -0.018745 -0.000070 -0.027177 -0.196566 -0.012167 0.019482 0.031229 -0.005445 0.00000 -4.02660569e+00 -4.60382786e-01 4.63062810e-01 2.75866173e+02 -1.00185881e+01 2.00723405e+02 -3.00193009e-01 -2.77930179e+00 7.85661071e+01 -7.2085 -1.9956 -0.0006 -0.0004 0.0004 5.5979 30.5588 37.8339 47.7553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3306 37.8229 47.7361 90.9952 100.6989 143.8222 190.4630 208.5807 238.7141 248.6865 277.4275 297.9456 325.9063 347.4982 369.6598 404.1935 408.0318 478.7752 497.2317 545.0440 557.1735 610.0207 624.1729 633.7033 674.6652 689.3566 692.3730 711.1468 759.9279 786.7566 794.8600 804.8369 832.6764 859.8769 898.2863 912.8528 950.2540 974.2397 984.0462 991.2150 1003.0004 1014.5909 1029.5984 1055.4945 1073.7920 1092.8269 1099.1463 1101.9785 1178.1783 1199.3289 1215.9358 1235.4409 1271.8976 1284.1481 1306.9698 1322.6473 1336.1409 1371.5216 1377.2298 1382.5565 1422.5343 1447.4548 1454.5828 1457.3327 1472.9987 1487.2578 1495.0297 1525.6595 1569.0657 1584.4309 1595.2492 1611.9640 2984.1675 3012.1131 3077.1232 3084.8329 3103.2323 3126.4610 3141.3549 3152.4683 3165.9821 3175.2075 3241.3748 3602.8713 2.6464 3.6183 7.3805 4.2979 4.4627 5.9670 3.8581 1.4466 5.2269 3.1879 9.3944 4.7707 2.9475 5.9530 1.3342 2.9551 4.4413 6.3190 3.2537 6.2237 3.1859 6.4314 6.8566 4.6516 9.9835 6.9440 2.0894 5.2062 1.6981 2.7999 3.2190 1.9390 1.2626 1.6240 5.3833 1.3923 4.3774 1.3716 5.1010 4.0531 1.3558 2.6627 2.1892 2.1829 2.0902 2.9367 1.5166 2.3151 1.0560 1.1574 2.1489 2.0858 2.3949 2.0835 1.6168 3.0660 1.4683 5.4064 1.3513 5.4213 4.1036 2.2036 1.9542 1.3333 1.0455 1.0946 2.6320 6.7227 8.1163 10.3577 7.0101 5.9690 1.0341 1.0618 1.0998 1.0996 1.1023 1.0876 1.0876 1.0930 1.0960 1.1016 1.1003 1.0823 0.0014 0.0030 0.0099 0.0210 0.0267 0.0727 0.0825 0.0371 0.1755 0.1162 0.4260 0.2495 0.1845 0.4235 0.1074 0.2844 0.4357 0.8534 0.4740 1.0893 0.5827 1.4101 1.5739 1.1006 2.6774 1.9442 0.5901 1.5513 0.5778 1.0211 1.1983 0.7400 0.5158 0.7075 2.5593 0.6836 2.3288 0.7670 2.9103 2.3462 0.8036 1.6149 1.3673 1.4328 1.4200 2.0664 1.0795 1.6564 0.8636 0.9809 1.8719 1.8757 2.2827 2.0243 1.6272 3.1601 1.5444 5.9919 1.5101 6.1054 4.8926 2.7202 2.4361 1.6684 1.3365 1.4266 3.4661 9.2196 11.7731 15.3201 10.5108 9.1382 5.4255 5.6761 6.1356 6.1654 6.2544 6.2637 6.3235 6.4001 6.4726 6.5435 6.8114 8.2775 0.4267 0.2805 4.9172 8.0446 1.1878 1.9779 0.3057 0.9680 0.1991 0.2118 3.7650 3.6476 9.0048 8.4804 172.1779 1.2966 2.6303 2.3014 11.6115 1.5794 0.8958 2.6160 0.5599 6.2680 9.8506 19.2600 34.5437 1.4148 75.6511 14.7267 14.3757 3.7749 2.2956 14.1581 12.9425 7.0415 1.6507 1.8641 1.2839 18.7742 1.6010 50.0328 1.9664 38.9249 70.1332 73.0223 22.2383 21.1769 0.0252 3.0512 110.5436 96.9171 134.1728 66.0208 5.7391 100.4790 45.6489 55.3480 49.8937 14.1830 290.3775 66.0718 28.1122 30.1561 5.7426 18.9054 130.1550 59.7236 441.5542 269.1016 83.8181 31.9120 38.6565 18.6109 6.2468 44.9489 41.7083 11.6245 2.1742 21.6554 0.6559 32.7419 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