Gaussian 09 GINC-KIMIK2062 CBGUSER 000131769 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.13649999999996 0 1 AuxInfo=1/0/N:14,11,12,13,9,7,8,10,15,6,1,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.2/rA:27NNN2N2N2NC3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;s2;;;s1s3;s7s8;s2s4s7;s1;s7;s3s12;s11;s4s5s6;s9;s11;s11;s1;s12;s13;s2;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16796.inp" -scrdir="/scratch/" chk=000131769.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131769 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 (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 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 11 11 11 12 12 13 14 14 14 8 11 19 5 10 22 8 13 10 15 15 15 26 27 9 10 12 9 16 14 17 18 13 20 21 23 24 25 1.4172 1.4265 1.0136 1.3416 1.3589 1.013 1.3519 1.352 1.3115 1.3655 1.3347 1.3583 1.015 1.015 1.3904 1.4423 1.3905 1.3857 1.0842 1.5166 1.0963 1.0965 1.3856 1.084 1.0851 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 5 5 10 8 10 2 15 15 26 9 9 10 1 1 3 7 7 8 2 2 4 1 1 1 14 14 17 7 7 13 3 3 12 11 11 11 23 23 24 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 19 19 10 22 22 13 15 15 26 27 27 10 12 12 3 9 9 8 16 16 4 7 7 14 17 18 17 18 18 13 20 20 12 21 21 23 24 25 24 25 25 5 6 6 122.6634 116.4235 120.9131 111.1367 118.3271 130.5362 116.373 102.3102 100.933 122.1889 122.1973 115.6137 120.186 119.7428 120.0711 118.6868 117.2739 124.0393 117.9038 119.1607 122.9355 109.821 122.988 127.191 110.1439 110.9307 110.9773 108.138 107.8971 108.6531 117.9042 123.6321 118.4637 124.037 115.1415 120.8216 111.0892 111.0802 110.4701 107.7548 108.1637 108.1622 115.7992 118.4749 125.7259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 19 8 8 8 19 19 19 10 22 5 5 22 22 13 13 8 8 15 15 10 10 2 2 26 26 27 27 10 10 12 12 9 9 12 12 9 9 10 10 1 1 3 3 1 1 1 17 17 17 18 18 18 7 7 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 11 11 5 5 10 10 10 10 8 8 13 13 10 10 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 14 14 14 14 14 13 13 13 13 3 9 3 9 14 17 18 14 17 18 15 15 4 7 4 7 1 9 12 21 2 7 5 6 4 6 4 5 4 5 8 16 8 16 2 4 2 4 13 20 13 20 7 16 7 16 23 24 25 23 24 25 23 24 25 3 21 3 21 -179.9514 -0.0004 0.1233 -179.9257 179.096 -61.2135 59.6761 -0.9819 118.7086 -120.4019 0.0013 -179.9819 0.0155 -179.9841 179.996 -0.0035 179.9462 -0.0013 -0.0067 179.9924 -0.0241 179.9755 0.0271 -179.991 -0.0178 -179.9983 -0.0175 179.9625 -179.9686 0.0114 -179.8943 0.018 0.0064 179.9187 179.8998 -0.0997 -0.0006 179.9999 -0.0136 -179.9869 179.8872 -0.086 -179.9468 0.1444 0.0013 -179.9075 -59.9147 60.0148 -179.9538 178.7146 -61.3559 58.6754 61.362 -178.7085 -58.6771 0.0142 -179.9849 179.9889 -0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5906 LenP2D= 19830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.07D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.01341 0.01388 0.01464 0.01529 0.01990 0.02016 0.02021 0.02187 0.02224 0.02243 0.02243 0.02243 0.02250 0.02256 0.02275 0.02294 0.02313 0.02340 0.02476 0.04586 0.05622 0.05706 0.05745 0.08934 0.12736 0.13922 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16047 0.16183 0.21669 0.21984 0.22049 0.23488 0.23816 0.24330 0.24606 0.24996 0.25000 0.25701 0.30633 0.32405 0.34072 0.34088 0.34199 0.34205 0.34304 0.35401 0.35479 0.35514 0.39915 0.40198 0.43041 0.43748 0.44383 0.45142 0.45230 0.45376 0.45548 0.46100 0.46402 0.47541 0.49503 0.52478 0.53477 0.53590 0.54692 0.57667 0.65296 RFO step: Lambda=-3.91628386D-05 EMin= 5.46345780D-03 1 2 3 0.00156707 0.00000327 0.00000000 0.00000211 0.00000075 0.00000075 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 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 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 2.60743 2.76937 1.93112 2.64826 2.61522 1.92147 2.60638 2.57098 2.57798 2.63562 2.60059 2.59907 1.91693 1.91670 2.66878 2.77106 2.69463 2.69949 2.06451 2.90799 2.09967 2.09936 2.66539 2.06915 2.07182 2.08962 2.08978 2.08558 2.17945 2.01123 2.09250 1.94727 2.07131 2.26461 2.05017 1.81280 1.76162 2.07608 2.09919 2.10792 2.07206 2.07745 2.13368 2.01136 2.13442 2.13741 2.07278 2.07676 2.13365 1.89694 2.18528 2.20097 1.92860 1.92306 1.92162 1.91341 1.91330 1.86273 2.05957 2.13865 2.08497 2.16899 2.01371 2.10048 1.93826 1.93865 1.92338 1.89308 1.88462 1.88408 2.00615 2.13135 2.14569 -3.14139 0.00011 0.00316 -3.13853 3.13117 -1.03487 1.01511 -0.01351 2.10364 -2.12957 0.00001 -3.14141 0.00002 -3.14158 3.14142 -0.00018 3.14077 -0.00073 -0.00001 -3.14159 -0.00004 3.14156 0.00005 -3.14155 -0.00004 3.14156 -0.00026 3.14133 -3.14136 0.00023 3.14136 -0.00063 -0.00041 3.14079 3.14074 -0.00086 -0.00067 3.14092 -0.00027 3.14144 3.14114 -0.00033 -3.14054 0.00146 0.00095 -3.14024 -1.05348 1.05492 -3.14108 3.10685 -1.06794 1.01924 1.06751 -3.10727 -1.02009 0.00051 -3.14110 -3.14120 0.00038 0.00086 0.00026 -0.00016 0.00082 -0.00222 -0.00021 0.00066 -0.00067 0.00016 -0.00167 -0.00001 0.00027 -0.00016 0.00005 -0.00026 0.00023 -0.00052 -0.00072 -0.00030 -0.00046 -0.00022 -0.00022 -0.00017 -0.00030 -0.00002 -0.00023 -0.00023 -0.00013 -0.00001 0.00029 -0.00027 0.00064 -0.00047 -0.00017 -0.00020 0.00040 -0.00086 0.00014 -0.00026 0.00012 0.00015 -0.00011 -0.00003 -0.00011 0.00023 -0.00012 0.00021 -0.00015 -0.00007 -0.00036 0.00048 -0.00012 0.00007 -0.00007 -0.00005 0.00001 0.00000 0.00004 0.00010 -0.00007 -0.00003 0.00012 -0.00008 -0.00004 0.00000 -0.00001 0.00019 -0.00001 -0.00009 -0.00008 0.00018 0.00028 -0.00046 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 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 -0.00001 0.00000 0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00064 0.00018 -0.00002 0.00157 -0.00181 0.00004 0.00098 -0.00065 0.00097 -0.00107 0.00059 0.00050 -0.00002 -0.00016 -0.00061 -0.00074 -0.00079 -0.00074 -0.00005 -0.00110 -0.00028 -0.00027 -0.00056 -0.00023 -0.00019 -0.00031 -0.00032 -0.00011 -0.00012 0.00052 -0.00041 -0.00059 0.00083 -0.00024 -0.00028 0.00110 0.00081 -0.00020 -0.00138 0.00158 -0.00013 0.00046 -0.00032 0.00047 -0.00013 -0.00034 0.00006 0.00045 -0.00051 0.00003 0.00006 -0.00009 -0.00027 -0.00070 -0.00065 0.00085 0.00086 -0.00007 -0.00036 -0.00058 0.00094 0.00045 -0.00013 -0.00032 -0.00027 -0.00033 -0.00019 0.00049 0.00016 0.00017 -0.00134 0.00116 0.00019 -0.00007 -0.00010 0.00001 -0.00002 0.00026 0.00069 -0.00022 0.00018 0.00061 -0.00030 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00005 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00014 0.00008 -0.00005 0.00034 0.00056 0.00043 -0.00056 -0.00034 -0.00046 -0.00001 0.00002 0.00000 0.00002 0.00187 0.00117 -0.00029 0.00174 -0.00409 -0.00049 0.00156 -0.00114 0.00025 -0.00326 0.00046 0.00045 -0.00039 0.00017 -0.00026 0.00103 -0.00077 -0.00111 -0.00081 -0.00120 -0.00052 -0.00049 0.00000 -0.00074 0.00012 -0.00056 -0.00056 -0.00029 0.00014 0.00178 -0.00193 0.00378 -0.00331 -0.00047 -0.00058 0.00039 -0.00454 0.00058 -0.00186 0.00128 0.00067 -0.00085 0.00018 -0.00104 0.00157 -0.00053 0.00110 -0.00090 -0.00020 -0.00202 0.00267 -0.00065 0.00040 -0.00064 -0.00047 0.00027 0.00024 0.00019 0.00034 -0.00030 -0.00005 0.00051 -0.00037 -0.00014 0.00003 -0.00003 0.00142 -0.00022 -0.00066 -0.00060 0.00239 0.00082 -0.00320 -0.00039 -0.00028 -0.00014 -0.00003 0.00134 0.00153 0.00109 0.00109 0.00127 0.00083 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00014 0.00003 -0.00002 0.00003 0.00009 0.00006 -0.00013 -0.00006 0.00010 0.00003 0.00003 0.00010 -0.00009 -0.00002 0.00006 0.00004 0.00002 0.00000 0.00003 0.00007 0.00008 0.00011 0.00000 0.00005 -0.00005 0.00000 -0.00015 -0.00013 -0.00003 -0.00002 0.00003 -0.00025 -0.00009 0.00039 0.00010 0.00026 -0.00014 -0.00042 -0.00027 0.00000 -0.00004 -0.00005 -0.00009 0.00123 0.00134 -0.00031 0.00331 -0.00591 -0.00044 0.00254 -0.00179 0.00122 -0.00434 0.00105 0.00094 -0.00041 0.00001 -0.00087 0.00029 -0.00156 -0.00185 -0.00086 -0.00231 -0.00079 -0.00076 -0.00056 -0.00098 -0.00007 -0.00088 -0.00088 -0.00040 0.00003 0.00231 -0.00233 0.00319 -0.00248 -0.00071 -0.00085 0.00149 -0.00373 0.00038 -0.00324 0.00286 0.00053 -0.00039 -0.00014 -0.00057 0.00144 -0.00087 0.00117 -0.00045 -0.00071 -0.00199 0.00273 -0.00074 0.00014 -0.00133 -0.00113 0.00112 0.00111 0.00011 -0.00001 -0.00088 0.00090 0.00096 -0.00051 -0.00045 -0.00024 -0.00036 0.00124 0.00027 -0.00050 -0.00043 0.00105 0.00197 -0.00302 -0.00046 -0.00038 -0.00013 -0.00005 0.00160 0.00222 0.00087 0.00127 0.00188 0.00053 -0.00003 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00012 0.00004 -0.00002 0.00000 0.00008 0.00007 -0.00010 -0.00006 0.00008 0.00003 0.00006 0.00011 -0.00009 -0.00004 0.00001 0.00004 0.00000 0.00002 0.00007 0.00008 0.00008 0.00009 0.00002 0.00006 0.00000 0.00005 -0.00012 -0.00014 -0.00003 -0.00005 -0.00011 -0.00017 -0.00014 0.00073 0.00067 0.00070 -0.00070 -0.00076 -0.00073 -0.00001 -0.00003 -0.00005 -0.00007 2.60866 2.77072 1.93081 2.65157 2.60931 1.92103 2.60892 2.56919 2.57920 2.63128 2.60164 2.60001 1.91651 1.91671 2.66790 2.77135 2.69307 2.69764 2.06365 2.90568 2.09888 2.09860 2.66483 2.06817 2.07175 2.08875 2.08890 2.08518 2.17948 2.01354 2.09017 1.95046 2.06882 2.26390 2.04931 1.81429 1.75789 2.07645 2.09596 2.11078 2.07259 2.07706 2.13354 2.01078 2.13585 2.13655 2.07395 2.07630 2.13294 1.89494 2.18801 2.20023 1.92874 1.92173 1.92049 1.91453 1.91441 1.86284 2.05955 2.13777 2.08587 2.16995 2.01321 2.10003 1.93802 1.93829 1.92462 1.89335 1.88412 1.88365 2.00719 2.13332 2.14267 3.14133 -0.00027 0.00303 -3.13858 3.13277 -1.03265 1.01598 -0.01224 2.10553 -2.12904 -0.00001 -3.14146 -0.00002 3.14158 3.14140 -0.00018 3.14089 -0.00069 -0.00003 3.14159 0.00004 -3.14156 -0.00005 3.14158 0.00004 3.14159 -0.00021 3.14143 -3.14145 0.00019 3.14137 -0.00059 -0.00041 3.14081 3.14081 -0.00078 -0.00059 3.14101 -0.00025 3.14151 3.14114 -0.00028 -3.14066 0.00132 0.00092 -3.14029 -1.05358 1.05475 -3.14122 3.10758 -1.06727 1.01994 1.06682 -3.10803 -1.02082 0.00050 -3.14112 -3.14125 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002215 0.000333 0.004923 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.447633e-05 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 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 11 11 11 12 12 13 14 14 14 8 11 19 5 10 22 8 13 10 15 15 15 26 27 9 10 12 9 16 14 17 18 13 20 21 23 24 25 1.3798 1.4655 1.0219 1.4014 1.3839 1.0168 1.3792 1.3605 1.3642 1.3947 1.3762 1.3754 1.0144 1.0143 1.4123 1.4664 1.4259 1.4285 1.0925 1.5388 1.1111 1.1109 1.4105 1.0949 1.0964 1.1058 1.1059 1.1036 -DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0022|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 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 8 8 11 5 5 10 8 10 2 15 15 26 9 9 10 1 1 3 7 7 8 2 2 4 1 1 1 14 14 17 7 7 13 3 3 12 11 11 11 23 23 24 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 19 19 10 22 22 13 15 15 26 27 27 10 12 12 3 9 9 8 16 16 4 7 7 14 17 18 17 18 18 13 20 20 12 21 21 23 24 25 24 25 25 5 6 6 124.8735 115.235 119.8914 111.5701 118.677 129.7528 117.4659 103.8659 100.9335 118.9504 120.2749 120.7747 118.7201 119.0292 122.2507 115.2422 122.293 122.4648 118.7615 118.9894 122.2492 108.6866 125.207 126.1063 110.5008 110.1834 110.1008 109.6301 109.6242 106.7265 118.0044 122.5354 119.4602 124.2741 115.3773 120.3485 111.0541 111.0765 110.2015 108.4653 107.9808 107.95 114.9438 122.1171 122.9391 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005 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 11 11 19 19 8 8 8 19 19 19 10 22 5 5 22 22 13 13 8 8 15 15 10 10 2 2 26 26 27 27 10 10 12 12 9 9 12 12 9 9 10 10 1 1 3 3 1 1 1 17 17 17 18 18 18 7 7 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 8 8 8 8 11 11 11 11 11 11 5 5 10 10 10 10 8 8 13 13 10 10 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 14 14 14 14 14 13 13 13 3 9 3 9 14 17 18 14 17 18 15 15 4 7 4 7 1 9 12 21 2 7 5 6 4 6 4 5 4 5 8 16 8 16 2 4 2 4 13 20 13 20 7 16 7 16 23 24 25 23 24 25 23 24 25 3 21 3 180.0115 0.0061 0.1809 -179.8245 179.4029 -59.2935 58.1613 -0.7739 120.5297 -122.0155 0.0008 -179.9895 0.0009 180.0006 179.9898 -0.0104 179.9527 -0.0419 -0.0006 180.0 -0.0022 -180.0019 0.0029 180.0027 -0.0023 179.9979 -0.015 179.9848 -179.9866 0.0132 179.9865 -0.0359 -0.0237 179.9539 179.9511 -0.0492 -0.0384 179.9613 -0.0154 179.9915 179.974 -0.0191 -179.9398 0.0834 0.0544 -179.9224 -60.3598 60.4425 -179.9707 178.0092 -61.1884 58.3984 61.164 -178.0336 -58.4468 0.0291 -179.9716 -179.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.13649999999996 AuxInfo=1/0/N:14,11,12,13,9,7,8,10,15,6,1,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.2/rA:27NNN2N2N2NC3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;s2;;;s1s3;s7s8;s2s4s7;s1;s7;s3s12;s11;s4s5s6;s9;s11;s11;s1;s12;s13;s2;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085716 0.000000 2.382346 5.105577 0.000000 5.192308 2.185222 5.138198 0.000000 7.066455 1.341634 6.349115 2.287444 0.000000 7.428085 3.395820 7.469991 2.340527 2.396585 0.000000 3.661390 2.461902 2.795219 2.467186 3.600461 4.740001 0.000000 1.417231 4.839979 1.351900 4.319943 5.930241 6.648675 2.378364 0.000000 2.393425 3.712823 2.417634 2.938361 4.675575 5.263332 1.390398 1.385681 0.000000 4.849032 1.358885 4.237507 1.311494 2.227413 3.373966 1.442290 3.707745 2.455612 0.000000 1.426456 6.430542 3.706758 5.068687 7.197869 7.086290 4.212638 2.495087 2.822241 5.092725 0.000000 4.145883 2.879621 2.417605 3.694557 4.205648 5.817539 1.390543 2.728792 2.405238 2.454320 5.049041 0.000000 3.599469 4.263551 1.351969 4.842829 5.583938 7.076060 2.378433 2.297663 2.728841 3.706893 4.792653 1.385610 0.000000 2.413481 7.947012 4.782055 6.533314 8.698316 8.450378 5.705136 3.769839 4.317509 6.608277 1.516601 6.448885 6.011070 0.000000 6.541389 2.064147 6.286837 1.365479 1.334717 1.358296 3.505483 5.598493 4.236546 2.085227 6.428393 4.493850 5.786925 7.882116 0.000000 2.647806 4.017894 3.403707 2.618900 4.717389 4.786680 2.139599 2.174713 1.084235 2.660854 2.481553 3.383052 3.813070 3.982165 3.984367 0.000000 2.086634 6.192254 4.078294 4.701901 6.863512 6.609586 4.144752 2.822629 2.824957 4.855872 1.096324 5.105957 5.024780 2.130074 6.028031 2.295112 0.000000 2.087312 6.169971 4.072237 4.677214 6.840338 6.586061 4.124209 2.813291 2.805245 4.832769 1.096466 5.089370 5.014061 2.127056 6.004100 2.271608 1.781321 0.000000 1.013554 6.908165 2.532543 6.164087 7.956746 8.423284 4.449947 2.077083 3.292845 5.729630 2.132506 4.694782 3.874537 2.530950 7.501288 3.653413 2.851343 2.859987 0.000000 5.227876 2.612609 3.371761 4.047032 3.936420 5.898732 2.185948 3.810653 3.411357 2.735540 6.119603 1.083996 2.127597 7.530510 4.540598 4.310358 6.136878 6.119553 5.748712 0.000000 4.441970 4.940970 2.061954 5.807520 6.282408 7.970333 3.374707 3.261316 3.813124 4.601838 5.729505 2.153579 1.085054 6.843897 6.646857 4.897325 6.004236 5.995622 4.526627 2.458280 0.000000 6.484322 1.012972 5.142180 3.174243 2.028752 4.316136 2.836835 5.142230 4.207725 2.159155 7.014002 2.746027 4.090541 8.520699 3.026047 4.710951 6.838969 6.818105 7.214163 2.112369 4.567302 0.000000 2.689845 8.392940 4.897747 7.091430 9.200145 9.054918 6.099312 4.045297 4.748685 7.081622 2.166892 6.724610 6.166165 1.095372 8.440153 4.536126 3.054603 2.482571 2.555906 7.799693 6.919202 8.911421 0.000000 2.690466 8.412375 4.905152 7.110245 9.220339 9.074428 6.116022 4.053993 4.762759 7.100226 2.166757 6.740149 6.177660 1.095342 8.459839 4.549965 2.485964 3.052357 2.546741 7.816428 6.929445 8.930585 1.769565 0.000000 3.362470 8.394141 5.743641 6.759733 9.005940 8.462260 6.312165 4.624080 4.930189 7.036234 2.158466 7.205807 6.911160 1.094486 8.062463 4.376513 2.458985 2.455367 3.607768 8.273279 7.799627 9.060115 1.773470 1.773428 0.000000 7.268075 4.133469 7.633397 2.572761 3.308627 1.014997 5.036928 6.667731 5.297459 3.809741 6.739037 6.250791 7.414505 8.010595 2.084239 4.633807 6.224784 6.201634 8.279656 6.485847 8.377306 5.109172 8.646839 8.665516 7.904717 0.000000 8.421387 3.911094 8.355957 3.277759 2.687891 1.015020 5.585614 7.597458 6.215973 4.169484 8.100919 6.558397 7.867603 9.463976 2.084340 5.786612 7.616267 7.593010 9.411186 6.507120 8.706683 4.714470 10.065112 10.085131 9.461720 1.717916 0.000000 1.0301828 0.3261843 0.2485175 -13.98656 -9.97958 -9.96771 -9.96649 -9.92986 -9.92941 -9.92870 -9.90283 -9.89748 -9.89225 -1.02450 -0.88906 -0.86093 -0.83581 -0.82964 -0.77158 -0.72843 -0.70788 -0.66734 -0.61894 -0.59165 -0.57215 -0.56991 -0.54630 -0.52216 -0.48835 -0.46097 -0.44843 -0.43795 -0.43250 -0.42734 -0.42570 -0.40504 -0.39998 -0.36929 -0.36877 -0.35049 -0.33104 -0.32624 -0.32529 -0.30957 -0.28915 -0.26984 -0.26097 -0.23464 -0.22718 -0.20524 -0.18006 -0.17589 -0.07297 -0.02772 0.02053 0.04537 0.04768 0.06977 0.08242 0.08781 0.10112 0.11289 0.12045 0.12496 0.13170 0.14684 0.15938 0.15975 0.17074 0.17375 0.18586 0.19472 0.20388 0.20654 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2.330071 5.253166 0.000000 5.277453 2.232946 5.220396 0.000000 7.220759 1.401398 6.533571 2.336232 0.000000 7.592696 3.480428 7.638614 2.424154 2.417404 0.000000 3.725084 2.530904 2.849355 2.523691 3.713423 4.877022 0.000000 1.379793 4.972673 1.379238 4.379588 6.085376 6.787467 2.444693 0.000000 2.459782 3.778103 2.461326 2.952074 4.763206 5.359349 1.412255 1.428509 0.000000 4.936164 1.383915 4.315390 1.364208 2.303291 3.494757 1.466384 3.782401 2.476896 0.000000 1.465489 6.669410 3.724880 5.262612 7.454925 7.349119 4.391224 2.522656 2.980894 5.301095 0.000000 4.169700 3.026103 2.449835 3.809937 4.405769 6.021407 1.425934 2.791551 2.445844 2.532815 5.188116 0.000000 3.572495 4.431859 1.360502 4.954824 5.801475 7.280858 2.431338 2.341834 2.773528 3.797167 4.859364 1.410465 0.000000 2.468866 8.205518 4.768265 6.770414 8.987408 8.772841 5.888751 3.798015 4.488263 6.839323 1.538843 6.569465 6.040496 0.000000 6.661600 2.142278 6.428880 1.394710 1.376175 1.375368 3.607248 5.707286 4.291587 2.172149 6.646445 4.674423 5.968821 8.143841 0.000000 2.759290 4.050773 3.454096 2.591908 4.756351 4.838289 2.164142 2.213527 1.092493 2.666914 2.699991 3.433198 3.866018 4.231107 3.986121 0.000000 2.122690 6.429763 4.113502 4.888223 7.113225 6.859149 4.325394 2.849766 2.969112 5.064790 1.111099 5.260268 5.112221 2.179768 6.235221 2.490089 0.000000 2.121528 6.411745 4.108071 4.868429 7.094272 6.839790 4.309256 2.841376 2.953495 5.046362 1.110935 5.247075 5.103461 2.179570 6.215671 2.471884 1.783038 0.000000 1.021902 7.008759 2.425261 6.240461 8.093612 8.584587 4.481926 2.037248 3.345824 5.792380 2.164396 4.664036 3.781845 2.574372 7.612861 3.764589 2.893428 2.899437 0.000000 5.261666 2.771824 3.418852 4.178480 4.161805 6.123431 2.216216 3.884928 3.456497 2.815226 6.273674 1.094945 2.169660 7.664039 4.748064 4.363183 6.309348 6.295536 5.722834 0.000000 4.410799 5.129125 2.081226 5.937579 6.528059 8.198045 3.435128 3.314663 3.869346 4.704547 5.783792 2.180380 1.096359 6.844090 6.854613 4.961760 6.085574 6.078545 4.416646 2.502935 0.000000 6.624647 1.016800 5.320004 3.226216 2.089348 4.398199 2.909506 5.301855 4.290462 2.179174 7.260770 2.906392 4.288824 8.778017 3.107455 4.760726 7.085496 7.068586 7.323092 2.296400 4.791619 0.000000 2.747240 8.631430 4.869030 7.312473 9.472554 9.364284 6.262878 4.070388 4.908089 7.291894 2.193947 6.818897 6.170557 1.105781 8.687710 4.772190 3.106760 2.539821 2.603796 7.903260 6.889168 9.148335 0.000000 2.748263 8.645415 4.873765 7.326313 9.487408 9.379143 6.274484 4.076528 4.917970 7.305245 2.194293 6.829446 6.178048 1.105863 8.702384 4.782189 2.540531 3.106836 2.596913 7.914675 6.895538 9.161960 1.794521 0.000000 3.423591 8.700408 5.752772 7.047609 9.342731 8.840002 6.535768 4.666784 5.124421 7.317202 2.181515 7.369178 6.974554 1.103642 8.372709 4.651503 2.508164 2.508303 3.658878 8.455139 7.833929 9.361727 1.787243 1.786961 0.000000 7.404237 4.197858 7.759895 2.624365 3.317936 1.014393 5.145893 6.765262 5.362974 3.905750 6.971174 6.418898 7.577125 8.316043 2.066711 4.661008 6.441458 6.422426 8.419060 6.674403 8.560446 5.173880 8.940891 8.955285 8.270296 0.000000 8.571015 3.941996 8.499529 3.337607 2.649735 1.014274 5.686883 7.717087 6.289668 4.248872 8.359754 6.724850 8.041678 9.786971 2.080136 5.824942 7.865165 7.845904 9.554236 6.691698 8.903449 4.737713 10.372797 10.388093 9.849020 1.763694 0.000000 1.0141367 0.3063014 0.2359577 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5858 LenP2D= 19543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.22D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -677.521834558681 -677.565780160392 -0.043945601711 -677.709709371324 -0.143929210933 -677.687513129083 0.022196242242 -677.763705905299 -0.076192776216 -677.766870826167 -0.003164920868 -677.767165276569 -0.000294450402 -677.767231694345 -0.000066417776 -677.767239981865 -0.000008287519 -677.767483313308 -0.000243331443 -677.767483380741 -0.000000067433 -677.767483517422 -0.000000136681 -677.767483579196 -0.000000061774 -677.767483591167 -0.000000011971 -677.767483592600 -0.000000001433 -677.767483592671 -0.000000000071 -677.767483592674 -0.000000000003 -677.767483592699 -0.000000000025 -677.767483593 18 6.757904760526e+02 -3.453133078207e+03 1.162682471059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38667474e-02 -6.58792301e-01 -1.48404198e-04 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017204873 0.042780266 -0.000216253 0.014612580 0.041482219 -0.000057534 0.012723835 0.009141121 0.000040338 0.007556855 -0.034685669 0.000104219 -0.050660454 -0.000053198 0.000018948 -0.026730099 -0.021124828 0.000028291 -0.010269368 -0.010229354 0.000078202 0.045076250 -0.031341479 0.000029044 -0.022626301 -0.011709465 0.000072579 0.033493216 0.035698764 -0.000145598 0.006061804 -0.013576219 -0.000284203 -0.003320021 0.019180210 -0.000057105 0.013295419 0.010264866 -0.000002227 0.006604414 -0.003513412 0.000111025 -0.009387856 -0.045487606 0.000008809 -0.001409739 -0.003412827 0.000016203 -0.007796850 -0.003551604 0.005765049 -0.007970792 -0.003150781 -0.005461032 0.005442174 0.002859705 0.000007084 -0.005446154 0.003726498 -0.000025508 0.001082102 0.007754643 -0.000008713 0.002627783 0.002313737 0.000000496 0.003458618 0.000949153 -0.005982645 0.003755085 0.000875258 0.005941543 0.000292113 -0.005743810 0.000024074 0.007389051 0.004784570 -0.000001464 -0.000648791 0.005769242 -0.000003623 0.050660454 0.015428027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -677.788129848532 -677.788185228610 -0.000055380078 -677.788151408984 0.000033819625 -677.788199072685 -0.000047663701 -677.788333404063 -0.000134331378 -677.788331753299 0.000001650764 -677.788333751397 -0.000001998097 -677.788333722750 0.000000028646 -677.788333768881 -0.000000046131 -677.788333769661 -0.000000000780 -677.788333769726 -0.000000000065 -677.788333769741 -0.000000000015 -677.788333769749 -0.000000000009 -677.788333770 13 6.746181354682e+02 -3.413229358492e+03 1.143548579357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -14.073439 -14.019397 -14.012240 -14.009685 -13.992006 -13.987065 -9.985658 -9.976813 -9.971864 -9.939758 -9.937478 -9.932752 -9.907136 -9.904127 -9.900888 -0.985256 -0.884546 -0.849636 -0.827087 -0.812240 -0.760555 -0.719755 -0.704056 -0.662032 -0.609870 -0.589000 -0.564192 -0.559351 -0.541464 -0.513429 -0.489642 -0.458140 -0.440469 -0.438592 -0.424686 -0.421823 -0.411211 -0.400832 -0.394545 -0.368414 -0.362409 -0.350944 -0.334857 -0.326737 -0.326068 -0.306662 -0.280586 -0.272219 -0.259877 -0.228461 -0.222258 -0.204742 -0.181028 -0.176967 -0.077602 -0.030181 0.009315 0.036716 0.042038 0.063500 0.077523 0.084710 0.092103 0.109436 0.109734 0.119374 0.127154 0.133811 0.142415 0.152540 0.160735 0.167413 0.174710 0.187323 0.190391 0.193339 0.206876 0.221429 0.230454 0.233382 0.249990 0.255562 0.263979 0.264570 0.275926 0.276390 0.288338 0.296693 0.300758 0.310344 0.318556 0.332707 0.341230 0.348905 0.355702 0.359172 0.379832 0.391968 0.397596 0.401954 0.414983 0.419430 0.425788 0.427690 0.443966 0.452550 0.464647 0.471812 0.480375 0.504117 0.513559 0.515522 0.530982 0.539129 0.567056 0.577450 0.586220 0.606891 0.623673 0.629029 0.649018 0.655436 0.663284 0.664210 0.678964 0.696820 0.743379 0.754946 0.802937 0.822148 0.829584 0.877089 0.878628 0.899445 0.906058 0.934519 0.945927 0.952145 0.991153 1.012220 1.042937 1.060358 1.068110 1.077014 1.081264 1.090342 1.099514 1.157331 1.167097 1.206168 1.260964 1.302601 1.342576 1.369185 1.400958 1.417366 1.464587 1.535858 1.555460 22.306127 22.468199 22.518623 22.522232 22.548123 22.620197 22.657825 22.692218 22.763101 31.418427 31.470063 31.500634 31.507399 31.567984 31.577711 22.044526 22.048967 22.045349 22.046865 22.046530 22.046340 15.956177 15.953795 15.956670 15.959761 15.954349 15.955918 15.954229 15.953145 15.956922 1.848833 1.836012 1.985994 1.857393 2.083087 1.859024 1.927864 1.559013 1.641482 1.687865 1.514767 1.669316 1.596567 1.661776 1.466025 1.444453 1.493771 1.536846 1.540733 1.573556 0.941601 1.216548 1.521846 1.455032 1.567209 1.096431 1.225504 1.307469 1.090398 1.411957 1.367268 1.449666 1.988760 1.301486 1.555059 1.926552 1.852264 1.698034 1.672065 1.751869 1.555160 2.050493 2.108855 1.552376 1.398128 1.256379 1.095860 1.147454 1.486409 1.902319 1.307151 1.228746 1.901731 1.607375 1.252131 1.117905 1.304800 1.495375 1.211734 1.747553 1.641063 1.555122 1.725873 1.745225 1.421934 1.781673 1.228989 1.572309 1.306551 1.218715 1.237214 1.176632 1.901324 1.244714 2.000806 1.987098 1.347079 1.775365 2.225737 1.861525 1.451117 2.400966 2.242695 1.929533 1.428319 2.192526 2.601128 1.613820 2.625002 2.211178 2.393809 2.387689 1.680611 2.868932 1.930278 3.082323 1.949894 2.431682 1.943571 2.354851 2.822284 1.995449 2.844055 2.366510 2.019635 1.992599 2.069186 2.260534 2.089431 2.165627 2.423375 2.392999 2.522514 2.497175 2.766339 2.792866 2.952941 2.706202 2.745243 2.697711 3.099135 2.905958 2.910054 2.747300 2.845517 2.674095 2.496493 2.702890 2.691003 2.588835 2.847546 2.591467 3.002526 2.798338 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-0.36622 -0.01600 -0.14434 0.17948 -0.02206 -1.87662 0.65252 -0.39879 -0.69894 0.38502 -0.52684 -0.00861 0.35472 -1.08732 -1.33101 0.60953 -0.14640 -0.31150 0.17109 -0.00852 0.07520 -0.15065 0.00679 -0.09882 0.30114 0.14681 0.03333 -0.03367 -0.09939 -0.08179 -0.02747 0.02502 0.77423 -0.39949 0.17197 -0.25239 0.11821 -0.02842 0.02701 -0.00188 0.00235 -0.00375 -0.00089 -0.00110 -0.00787 -0.00287 -0.02902 0.00024 -0.00505 -0.00828 -0.01155 0.00268 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15908 0.83120 0.81691 0.72042 0.96891 0.95164 1.20718 0.16382 0.06055 0.47655 1.15924 0.83100 0.83716 0.73698 0.93353 0.99968 1.14502 0.13535 0.21524 0.44154 1.15972 0.83040 0.88325 0.73884 1.12695 0.93180 0.87666 0.26937 -0.05172 0.30516 1.15978 0.83030 0.88557 0.75726 0.96311 1.03514 0.92160 0.06753 0.22317 0.32221 1.16003 0.83009 0.90606 0.80242 0.98681 0.86697 0.97239 0.17905 0.03871 0.32707 1.15899 0.83148 0.81494 0.70810 0.98025 0.95754 1.23493 0.17692 0.18750 0.55613 1.17436 0.81387 0.75767 0.43038 0.90127 0.93277 0.77048 -0.13369 -0.24619 0.21131 1.17441 0.81413 0.77493 0.26084 0.89808 0.86995 0.78386 0.10740 -0.01686 0.20029 1.17426 0.81402 0.74208 0.57570 0.89200 0.95114 0.80401 0.02849 0.19517 0.25731 1.17436 0.81394 0.77295 0.33114 0.88722 0.84573 0.83230 -0.09642 0.04669 0.20330 1.17430 0.81436 0.73179 0.61492 0.91415 0.76702 0.95393 0.09726 0.04994 0.20049 1.17429 0.81410 0.74144 0.54813 0.92014 0.90628 0.81428 0.09641 0.03171 0.28085 1.17444 0.81417 0.76751 0.49535 0.89278 0.93861 0.74775 0.15329 0.14362 0.22403 1.17423 0.81435 0.72259 0.70298 0.86450 0.92116 0.92733 0.13717 0.23134 0.22137 1.17439 0.81424 0.78490 0.24296 0.85578 0.85921 0.83195 0.16697 0.05375 0.20634 0.51037 0.21071 0.51347 0.26660 0.51350 0.26659 0.49071 0.19136 0.51610 0.28286 0.51709 0.25035 0.49031 0.17952 0.50910 0.26636 0.50914 0.26687 0.50916 0.26283 0.48919 0.18159 0.49018 0.18305 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 N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.356265 -0.434738 -0.070423 -0.165676 -0.069617 -0.606772 0.387758 0.132962 -0.434186 0.188791 -0.318153 -0.327630 -0.351531 -0.717026 0.009501 0.278924 0.219936 0.219909 0.317926 0.201038 0.232563 0.330167 0.224545 0.223996 0.228010 0.329219 0.326770 0.00000 1.20272687e-01 -7.41970391e-01 1.10309776e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3057 -1.8859 0.0028 1.9105 -78.5503 -72.4193 -93.0929 -4.6855 0.0220 -0.0199 2.8039 8.9349 -11.7388 -4.6855 0.0220 -0.0199 3.9993 11.4111 0.0558 -46.8552 -72.5585 0.1657 -0.3862 4.9174 -0.0104 0.0401 -3979.9666 -1209.0977 -108.7299 218.9083 1.2624 92.5188 -0.2676 0.7434 0.0363 -768.9139 -779.0372 -276.4432 -0.1717 0.1709 5.3357 0 -677.7883338 2.917E-9 6.774E-4 2.0846021,6.642872,-8.727474,-3.4835353,0.0163628,-0.0148017 C01 [X(C9H12N6)] 0.1202727 -0.7419704 0.0011031 @ 0.000700819 0.000272494 0.000005195 0.002729874 -0.001672774 0.000002254 -0.000224921 0.001170484 -0.000000890 -0.001954565 0.000137277 0.000005119 -0.001618104 -0.000102209 0.000002940 -0.000133242 -0.000489730 -0.000003703 0.000377162 0.000012756 -0.000002174 -0.001623780 -0.000792249 0.000021245 0.000519956 0.000524618 -0.000002112 -0.001533386 0.002009417 -0.000003014 0.000369002 -0.000635898 0.000011258 -0.000051163 -0.000250178 -0.000001420 0.000246655 -0.000572940 0.000005046 -0.000381782 0.000159322 0.000010948 0.002449760 0.000175817 -0.000003404 0.000020009 0.000297756 -0.000002944 0.000102050 0.000146390 -0.000157326 0.000129378 0.000129082 0.000135391 -0.000001444 -0.000326451 -0.000023793 0.000197481 -0.000220384 0.000003208 0.000015374 -0.000025956 -0.000001143 -0.000137138 -0.000222292 0.000000271 -0.000102478 -0.000094350 0.000184820 -0.000111157 -0.000087233 -0.000183139 0.000137876 0.000124242 -0.000005049 -0.000080064 0.000132141 0.000001344 -0.000042171 0.000200850 0.000001069 192.13649999999996 AuxInfo=1/0/N:14,11,12,13,9,7,8,10,15,6,1,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.2/rA:27NNN2N2N2NC3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;s2;;;s1s3;s7s8;s2s4s7;s1;s7;s3s12;s11;s4s5s6;s9;s11;s11;s1;s12;s13;s2;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000131769 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.13649999999996 0 1 AuxInfo=1/0/N:14,11,12,13,9,7,8,10,15,6,1,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.2/rA:27NNN2N2N2NC3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;s2;;;s1s3;s7s8;s2s4s7;s1;s7;s3s12;s11;s4s5s6;s9;s11;s11;s1;s12;s13;s2;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17156.inp" -scrdir="/scratch/" chk=000131769-Freq.chk nprocshared=8 mem=21GB #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 000131769 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 (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| 0.002741 0.000677 0.016599 0.005823 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.832279e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.2742457964 174 408 174 54 54 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 27 27 27 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 0 192.13649999999996 AuxInfo=1/0/N:14,11,12,13,9,7,8,10,15,6,1,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.2/rA:27NNN2N2N2NC3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;s2;;;s1s3;s7s8;s2s4s7;s1;s7;s3s12;s11;s4s5s6;s9;s11;s11;s1;s12;s13;s2;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.212938 0.000000 2.330071 5.253166 0.000000 5.277454 2.232946 5.220396 0.000000 7.220760 1.401398 6.533571 2.336232 0.000000 7.592696 3.480429 7.638614 2.424153 2.417405 0.000000 3.725084 2.530904 2.849355 2.523691 3.713424 4.877022 0.000000 1.379794 4.972673 1.379238 4.379588 6.085377 6.787467 2.444693 0.000000 2.459783 3.778104 2.461327 2.952074 4.763206 5.359349 1.412255 1.428509 0.000000 4.936165 1.383915 4.315391 1.364208 2.303291 3.494757 1.466384 3.782401 2.476897 0.000000 1.465490 6.669410 3.724880 5.262613 7.454925 7.349119 4.391223 2.522656 2.980894 5.301095 0.000000 4.169700 3.026104 2.449835 3.809938 4.405770 6.021408 1.425935 2.791551 2.445845 2.532815 5.188116 0.000000 3.572495 4.431859 1.360502 4.954825 5.801476 7.280858 2.431339 2.341834 2.773529 3.797167 4.859364 1.410465 0.000000 2.468867 8.205519 4.768266 6.770415 8.987409 8.772841 5.888752 3.798016 4.488263 6.839324 1.538844 6.569466 6.040497 0.000000 6.661601 2.142278 6.428880 1.394710 1.376175 1.375368 3.607248 5.707286 4.291587 2.172149 6.646445 4.674423 5.968821 8.143842 0.000000 2.759290 4.050773 3.454097 2.591908 4.756351 4.838289 2.164141 2.213527 1.092493 2.666914 2.699991 3.433198 3.866018 4.231108 3.986121 0.000000 2.122690 6.429764 4.113502 4.888224 7.113226 6.859149 4.325394 2.849766 2.969112 5.064791 1.111099 5.260268 5.112221 2.179769 6.235221 2.490089 0.000000 2.121528 6.411745 4.108071 4.868430 7.094273 6.839791 4.309256 2.841377 2.953495 5.046362 1.110935 5.247075 5.103462 2.179570 6.215671 2.471885 1.783038 0.000000 1.021902 7.008760 2.425261 6.240462 8.093613 8.584587 4.481926 2.037249 3.345824 5.792381 2.164396 4.664036 3.781845 2.574373 7.612861 3.764590 2.893428 2.899437 0.000000 5.261667 2.771824 3.418852 4.178480 4.161806 6.123431 2.216216 3.884927 3.456498 2.815226 6.273674 1.094945 2.169661 7.664040 4.748064 4.363183 6.309348 6.295536 5.722834 0.000000 4.410799 5.129125 2.081226 5.937579 6.528059 8.198045 3.435128 3.314663 3.869346 4.704547 5.783793 2.180379 1.096359 6.844091 6.854612 4.961760 6.085574 6.078545 4.416647 2.502935 0.000000 6.624647 1.016799 5.320004 3.226215 2.089348 4.398199 2.909507 5.301854 4.290462 2.179173 7.260771 2.906393 4.288825 8.778018 3.107455 4.760726 7.085495 7.068586 7.323093 2.296400 4.791619 0.000000 2.747240 8.631430 4.869030 7.312473 9.472555 9.364285 6.262878 4.070388 4.908088 7.291895 2.193947 6.818897 6.170557 1.105781 8.687711 4.772190 3.106760 2.539821 2.603796 7.903260 6.889168 9.148335 0.000000 2.748262 8.645415 4.873765 7.326313 9.487408 9.379143 6.274484 4.076528 4.917969 7.305245 2.194292 6.829446 6.178048 1.105862 8.702384 4.782189 2.540530 3.106835 2.596913 7.914675 6.895538 9.161960 1.794521 0.000000 3.423591 8.700408 5.752772 7.047610 9.342732 8.840002 6.535768 4.666785 5.124421 7.317203 2.181515 7.369178 6.974555 1.103642 8.372709 4.651503 2.508164 2.508303 3.658878 8.455140 7.833929 9.361728 1.787244 1.786961 0.000000 7.404237 4.197858 7.759895 2.624364 3.317936 1.014393 5.145892 6.765262 5.362973 3.905750 6.971173 6.418898 7.577125 8.316043 2.066710 4.661008 6.441458 6.422426 8.419060 6.674403 8.560445 5.173880 8.940891 8.955285 8.270296 0.000000 8.571015 3.941996 8.499530 3.337607 2.649735 1.014274 5.686883 7.717087 6.289668 4.248872 8.359754 6.724850 8.041678 9.786972 2.080136 5.824942 7.865165 7.845905 9.554237 6.691698 8.903448 4.737713 10.372797 10.388093 9.849020 1.763695 0.000000 C9H12N6 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 0 192.13649999999996 AuxInfo=1/0/N:14,11,12,13,9,7,8,10,15,6,1,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.2/rA:27NNN2N2N2NC3C3C3C3CC3C3CC3HHHHHHHHHHHH/rB:;;;s2;;;s1s3;s7s8;s2s4s7;s1;s7;s3s12;s11;s4s5s6;s9;s11;s11;s1;s12;s13;s2;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0141365 0.3063013 0.2359576 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= 6555 NPrTT= 33762 LenC2= 5858 LenP2D= 19543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.22D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -677.560332543785 -677.587493598279 -0.027161054494 -677.727504173876 -0.140010575597 -677.705647869329 0.021856304547 -677.782523252313 -0.076875382984 -677.787313700962 -0.004790448649 -677.788129488895 -0.000815787934 -677.788213316653 -0.000083827758 -677.788231468702 -0.000018152049 -677.788344988094 -0.000113519392 -677.788344879233 0.000000108862 -677.788345201196 -0.000000321963 -677.788345230901 -0.000000029705 -677.788345256363 -0.000000025461 -677.788345258176 -0.000000001813 -677.788345258311 -0.000000000136 -677.788345258319 -0.000000000008 -677.788345258318 0.000000000001 -677.788345258 18 6.746181339368e+02 -3.413229325916e+03 1.143548600925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595606. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 5.89D+02 1.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 2.20D+02 3.79D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 1.00D+00 1.32D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 9.56D-04 3.21D-03. 57 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 1.57D-07 4.10D-05. 13 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 1.18D-11 5.98D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.95D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.905 -4.824 164.924 0.087 0.107 67.081 417.083 5.864 334.404 0.297 0.324 103.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.100S 2017-07-16T02:26:17.000+02:00 -14.07344 -14.01940 -14.01224 -14.00969 -13.99201 -13.98706 -9.98566 -9.97681 -9.97186 -9.93976 -9.93747 -9.93275 -9.90713 -9.90413 -9.90089 -0.98526 -0.88454 -0.84964 -0.82709 -0.81224 -0.76056 -0.71975 -0.70406 -0.66203 -0.60987 -0.58900 -0.56419 -0.55935 -0.54146 -0.51343 -0.48964 -0.45814 -0.44047 -0.43859 -0.42469 -0.42182 -0.41121 -0.40083 -0.39454 -0.36841 -0.36240 -0.35094 -0.33486 -0.32674 -0.32607 -0.30666 -0.28058 -0.27222 -0.25987 -0.22846 -0.22226 -0.20474 -0.18103 -0.17697 -0.07760 -0.03018 0.00932 0.03672 0.04204 0.06350 0.07752 0.08471 0.09210 0.10944 0.10974 0.11937 0.12716 0.13381 0.14241 0.15254 0.16073 0.16741 0.17472 0.18732 0.19039 0.19334 0.20687 0.22143 0.23046 0.23338 0.25001 0.25559 0.26398 0.26457 0.27593 0.27639 0.28834 0.29670 0.30077 0.31035 0.31856 0.33271 0.34123 0.34890 0.35571 0.35918 0.37983 0.39198 0.39762 0.40196 0.41498 0.41943 0.42578 0.42770 0.44396 0.45256 0.46465 0.47181 0.48037 0.50412 0.51356 0.51553 0.53098 0.53913 0.56706 0.57746 0.58623 0.60689 0.62367 0.62903 0.64900 0.65544 0.66328 0.66421 0.67896 0.69681 0.74337 0.75494 0.80293 0.82215 0.82958 0.87709 0.87863 0.89944 0.90606 0.93452 0.94595 0.95215 0.99115 1.01223 1.04294 1.06036 1.06812 1.07702 1.08126 1.09035 1.09951 1.15734 1.16712 1.20617 1.26096 1.30260 1.34258 1.36918 1.40097 1.41735 1.46458 1.53586 1.55547 22.30613 22.46820 22.51863 22.52223 22.54813 22.62020 22.65783 22.69222 22.76310 31.41843 31.47006 31.50064 31.50740 31.56798 31.57771 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 N N N N N N C C C C C C C C C H H H H H H H H H H H H -0.356278 -0.434756 -0.070474 -0.165673 -0.069621 -0.606772 0.387712 0.133057 -0.434257 0.188852 -0.318161 -0.327636 -0.351487 -0.717037 0.009488 0.278936 0.219944 0.219916 0.317929 0.201032 0.232562 0.330173 0.224549 0.224001 0.228011 0.329220 0.326768 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 N N N N N N C C C C C C C C C -0.038349 -0.104583 -0.070474 -0.165673 -0.069621 0.049216 0.387712 0.133057 -0.155320 0.188852 0.121699 -0.126604 -0.118925 -0.040475 0.009488 0.00000 -1.46396381e-01 -7.37282621e-01 -1.10739302e-03 2.21904655e+02 -4.82385682e+00 1.64924137e+02 8.69285170e-02 1.06719188e-01 6.70808091e+01 -0.0005 -0.0002 0.0007 3.4652 5.1595 7.4417 37.3224 55.1652 70.8010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5504 55.0921 70.8010 87.7451 107.5606 154.4227 204.7882 231.3909 261.7210 284.3423 310.7227 332.5531 345.3271 356.8050 391.1811 440.6671 455.4968 491.6819 496.6284 589.3583 611.8756 630.9026 671.9256 680.9721 727.5080 739.7964 744.2179 796.9501 814.0160 868.1338 894.0670 932.0967 945.2712 947.8790 954.7295 989.9810 1006.6519 1069.5991 1096.2352 1115.8595 1129.9131 1146.7321 1174.5230 1255.4056 1267.4728 1269.6922 1286.7171 1331.8147 1349.0571 1362.7253 1369.2380 1394.3050 1425.5234 1440.5080 1475.6129 1482.7631 1501.7246 1506.8178 1518.8233 1552.7786 1569.1746 1609.2809 1627.8721 2939.3415 2977.2416 2983.4013 3077.6684 3093.3876 3123.0682 3150.1900 3177.1592 3549.9470 3588.1318 3623.1330 3738.6080 4.8265 2.6173 4.2674 4.5184 2.3391 4.1840 3.3604 6.1079 1.2497 3.7983 4.8242 5.0589 1.1781 4.2284 1.1668 4.1767 2.4952 1.2318 3.9267 3.5254 5.6267 1.3594 7.2892 6.1983 3.9203 4.3275 6.8460 1.5391 1.1120 3.3064 1.5457 3.2509 1.3788 6.3678 4.7101 2.0631 3.5002 2.3551 1.7598 2.7544 5.5633 1.4968 2.5887 1.7773 1.1066 2.2344 1.8326 3.2008 2.3136 2.1688 2.1090 1.2417 1.9306 2.3131 1.0404 1.0795 1.5644 2.0566 3.3995 2.0847 5.0142 6.0350 2.1090 1.0578 1.1042 1.0361 1.1009 1.0989 1.0873 1.0972 1.0922 1.0766 1.0445 1.0824 1.1055 0.0038 0.0047 0.0126 0.0205 0.0159 0.0588 0.0830 0.1927 0.0504 0.1809 0.2744 0.3296 0.0828 0.3172 0.1052 0.4779 0.3050 0.1755 0.5706 0.7215 1.2412 0.3188 1.9390 1.6935 1.2225 1.3954 2.2340 0.5759 0.4341 1.4682 0.7280 1.6641 0.7259 3.3709 2.5296 1.1913 2.0898 1.5875 1.2460 2.0207 4.1848 1.1597 2.1041 1.6503 1.0474 2.1223 1.7876 3.3450 2.4809 2.3730 2.3297 1.4223 2.3115 2.8279 1.3348 1.3984 2.0787 2.7511 4.6204 2.9615 7.2744 9.2085 3.2928 5.3845 5.7669 5.4333 6.1437 6.1954 6.2483 6.4150 6.4960 7.9935 7.9230 8.3714 9.1043 0.7877 0.0014 0.6111 0.0001 6.4152 0.0166 0.0279 3.9257 1.4072 0.6787 5.1732 2.1651 330.4355 2.2295 11.7681 18.6086 32.9004 78.3961 6.2312 6.9805 3.8006 97.5175 8.9338 1.1777 27.1490 0.4872 3.0963 43.5177 11.4126 16.0313 23.6192 4.8762 0.2940 2.4639 24.7929 5.2217 0.3698 0.1440 2.2679 1.2669 60.8036 1.8934 20.8717 0.1914 0.1432 23.7521 19.8662 24.4310 0.1372 8.0931 39.9210 31.3439 9.6862 44.4438 13.0222 52.8598 188.9952 50.7036 123.5067 81.4688 156.4286 416.7333 502.1109 43.6568 34.6862 32.9968 42.8738 29.6699 15.4691 31.2879 2.3727 57.4043 104.0057 52.1994 47.8911 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.29 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 0.26 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 0.00 -0.05 -0.06 0.05 0.05 0.06 0.05 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 0.54 0.06 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