Gaussian 09 GINC-KIMIK2125 CBGUSER 000087711 EM64L-G09RevD.01 15-Jun-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 158.0938 0 1 AuxInfo=1/0/N:10,12,8,6,11,9,7,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:21O1O1NNN2C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s3;s4s5;s6;s1s7s8;s6;s2s4;s11;s8;s3;s4;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27198.inp" -scrdir="/scratch/" chk=000087711.chk nprocshared=8 mem=31GB #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 000087711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 6 6 7 8 8 10 10 10 11 12 12 12 9 11 5 6 14 7 11 15 7 8 10 9 9 13 16 17 18 12 19 20 21 1.22 1.2283 1.3542 1.3787 1.0151 1.3692 1.3845 1.017 1.2941 1.3398 1.5002 1.5059 1.4727 1.0816 1.0951 1.0952 1.0952 1.5052 1.0936 1.0935 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 11 3 3 3 8 4 4 5 6 6 9 1 1 7 6 6 6 16 16 17 2 2 4 11 11 11 19 19 20 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 6 14 14 11 15 15 7 8 10 10 5 9 9 9 13 13 7 8 8 16 17 18 17 18 18 4 12 12 19 20 21 20 21 21 126.1246 117.1912 116.6843 123.2658 118.2158 118.5183 116.0141 122.0959 116.6966 121.2076 121.6851 115.0004 123.3144 115.6885 124.4045 119.907 120.3562 122.8813 116.7625 110.3484 112.1514 110.3521 107.7193 108.4231 107.7167 126.3109 121.9953 111.6876 109.6944 109.6638 110.1217 109.0828 108.7294 109.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 5 5 14 14 11 11 15 15 7 7 15 15 3 3 3 3 10 10 3 3 3 8 8 8 4 4 5 5 6 6 13 13 2 2 2 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 5 5 6 6 6 6 7 7 7 7 11 11 11 11 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 7 8 10 8 10 5 9 5 9 2 12 2 12 4 9 9 13 9 13 16 17 18 16 17 18 1 8 1 8 1 7 1 7 19 20 21 19 20 21 0.0026 -179.9679 0.0179 -179.9467 179.9884 0.0239 0.0371 -179.9987 -179.8068 0.1574 0.001 -179.106 179.8444 0.7375 179.9543 -0.007 -0.0302 -179.9784 179.9328 -0.0154 -59.9347 179.9685 59.8724 120.1004 0.0036 -120.0925 0.008 -179.9702 179.9717 -0.0066 -179.953 0.0247 -0.0023 179.9753 6.9766 -112.8025 126.6042 -173.872 66.3489 -54.2444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3819 LenP2D= 13370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00694 0.00763 0.00917 0.01214 0.01670 0.01763 0.01897 0.01951 0.01953 0.01983 0.02094 0.02305 0.02417 0.03726 0.07143 0.07204 0.07315 0.07477 0.12913 0.15771 0.16000 0.16000 0.16000 0.16008 0.16032 0.16379 0.16544 0.18993 0.21948 0.23053 0.24217 0.24887 0.25002 0.25112 0.25690 0.29237 0.31636 0.31867 0.32668 0.33816 0.34215 0.34226 0.34312 0.34410 0.34423 0.35437 0.36012 0.42578 0.44896 0.45167 0.47907 0.49664 0.54049 0.56868 0.66507 0.85429 0.92019 RFO step: Lambda=-5.33726535D-06. 1 2 3 0.00158904 0.00000390 0.00000000 0.00000495 0.00000447 0.00000447 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.43462 2.37671 2.62156 2.60820 1.92819 2.63212 2.66062 1.95692 2.53257 2.63451 2.85472 2.83880 2.72427 2.06356 2.08980 2.07964 2.08980 2.88831 2.07722 2.08966 2.08836 2.21351 1.95756 2.11212 2.27623 1.91677 2.09018 1.99860 2.06780 2.03856 2.17682 2.13912 1.95603 2.18803 2.10427 2.10021 2.07871 2.08127 2.20776 1.99416 1.94565 1.92195 1.94571 1.88208 1.88392 1.88210 2.16039 2.15569 1.96701 1.89871 1.93148 1.94593 1.89861 1.90606 1.88241 -0.00001 3.14118 -0.00026 3.14133 -3.14141 0.00018 -0.00062 -3.14133 -3.14055 0.00191 0.00204 -3.12520 -3.14135 0.01460 -3.14051 0.00009 0.00044 -3.14149 -3.14116 0.00010 -1.05364 3.14130 1.05299 2.08795 -0.00030 -2.08860 -0.00149 3.14077 3.14101 0.00008 -3.14122 -0.00035 0.00071 3.14158 0.11931 -1.96564 2.22235 -3.03659 1.16165 -0.93355 -0.00088 -0.00013 -0.00035 0.00001 0.00000 0.00019 0.00024 -0.00016 -0.00047 0.00004 0.00028 0.00022 0.00050 -0.00006 0.00012 0.00004 0.00011 0.00035 0.00007 0.00008 0.00016 -0.00010 0.00010 -0.00001 0.00007 0.00015 -0.00022 0.00024 0.00009 -0.00014 0.00005 0.00014 -0.00025 0.00011 -0.00008 0.00030 -0.00022 0.00014 0.00013 -0.00027 0.00004 -0.00007 0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00013 -0.00010 -0.00006 -0.00005 0.00019 0.00002 -0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00011 -0.00013 0.00013 -0.00011 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00012 -0.00008 -0.00012 0.00012 0.00016 0.00012 -0.00109 -0.00003 -0.00184 0.00106 0.00009 0.00085 0.00085 -0.00019 -0.00058 -0.00011 0.00015 0.00010 0.00086 0.00039 0.00016 0.00021 0.00016 0.00082 0.00030 0.00015 0.00021 -0.00057 0.00085 -0.00028 0.00111 0.00066 -0.00177 0.00150 -0.00097 -0.00044 0.00141 0.00010 -0.00011 0.00001 0.00158 0.00046 -0.00203 0.00089 0.00065 -0.00154 -0.00007 -0.00039 -0.00008 0.00019 0.00018 0.00020 -0.00006 0.00068 -0.00064 -0.00059 -0.00017 0.00013 0.00026 0.00016 0.00023 0.00005 -0.00001 -0.00008 -0.00011 -0.00001 -0.00004 0.00016 -0.00023 -0.00005 -0.00044 0.00273 -0.00308 0.00297 -0.00285 -0.00033 0.00012 -0.00007 -0.00009 -0.00004 -0.00006 -0.00002 0.00005 0.00011 -0.00005 0.00002 0.00008 0.00070 0.00016 0.00029 -0.00025 -0.00038 0.00021 -0.00036 0.00023 -0.00349 -0.00334 -0.00360 0.00230 0.00246 0.00220 -0.00088 -0.00038 -0.00014 -0.00044 -0.00012 -0.00033 -0.00010 -0.00054 -0.00074 -0.00036 0.00063 0.00081 0.00135 -0.00049 0.00010 -0.00013 0.00010 0.00045 -0.00011 0.00001 0.00011 -0.00021 0.00061 -0.00039 -0.00076 0.00113 -0.00037 -0.00001 0.00135 -0.00038 -0.00097 0.00038 -0.00046 0.00008 -0.00147 0.00163 -0.00016 0.00029 -0.00056 0.00027 0.00020 0.00010 0.00019 -0.00012 -0.00026 -0.00012 0.00031 -0.00025 -0.00006 0.00010 0.00024 0.00052 -0.00029 -0.00054 -0.00006 0.00007 0.00002 -0.00005 -0.00011 -0.00001 -0.00006 0.00028 -0.00019 0.00039 -0.00008 0.00023 -0.00013 0.00011 -0.00024 -0.00045 0.00009 -0.00012 -0.00014 -0.00006 -0.00008 0.00003 -0.00001 -0.00005 -0.00004 -0.00007 -0.00011 0.00108 0.00025 0.00059 -0.00023 -0.00066 0.00024 -0.00064 0.00026 0.00105 0.00121 0.00077 0.00142 0.00157 0.00114 -0.00197 -0.00042 -0.00197 0.00063 -0.00003 0.00052 0.00074 -0.00073 -0.00132 -0.00047 0.00078 0.00091 0.00220 -0.00010 0.00026 0.00008 0.00026 0.00127 0.00019 0.00017 0.00032 -0.00078 0.00146 -0.00067 0.00035 0.00179 -0.00214 0.00148 0.00037 -0.00081 0.00044 0.00048 -0.00057 0.00009 0.00011 0.00208 -0.00219 0.00119 0.00009 -0.00128 0.00013 -0.00029 0.00010 0.00007 -0.00008 0.00008 0.00028 0.00046 -0.00068 -0.00049 0.00006 0.00064 -0.00003 -0.00038 0.00018 0.00012 0.00001 -0.00013 -0.00022 -0.00002 -0.00010 0.00045 -0.00042 0.00034 -0.00052 0.00297 -0.00321 0.00308 -0.00309 -0.00077 0.00021 -0.00019 -0.00023 -0.00010 -0.00014 0.00001 0.00003 0.00006 -0.00008 -0.00006 -0.00003 0.00178 0.00041 0.00089 -0.00049 -0.00104 0.00045 -0.00099 0.00049 -0.00244 -0.00213 -0.00282 0.00372 0.00403 0.00333 2.43265 2.37629 2.61959 2.60882 1.92816 2.63264 2.66137 1.95618 2.53125 2.63404 2.85550 2.83971 2.72648 2.06346 2.09006 2.07972 2.09006 2.88957 2.07740 2.08983 2.08868 2.21272 1.95901 2.11145 2.27658 1.91856 2.08804 2.00009 2.06818 2.03774 2.17726 2.13960 1.95546 2.18812 2.10438 2.10229 2.07652 2.08246 2.20785 1.99288 1.94577 1.92166 1.94581 1.88215 1.88384 1.88217 2.16067 2.15614 1.96634 1.89822 1.93154 1.94657 1.89858 1.90568 1.88259 0.00011 3.14120 -0.00039 3.14112 -3.14143 0.00008 -0.00017 3.14143 -3.14021 0.00139 0.00501 -3.12841 -3.13826 0.01151 -3.14128 0.00030 0.00025 3.14146 -3.14125 -0.00004 -1.05364 3.14133 1.05305 2.08787 -0.00036 -2.08863 0.00029 3.14118 -3.14129 -0.00041 3.14093 0.00010 -0.00029 -3.14111 0.11688 -1.96777 2.21953 -3.03287 1.16567 -0.93021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000884 0.000165 0.006543 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.659790e-06 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 1 2 3 3 3 4 4 4 5 6 6 7 8 8 10 10 10 11 12 12 12 9 11 5 6 14 7 11 15 7 8 10 9 9 13 16 17 18 12 19 20 21 1.2883 1.2577 1.3873 1.3802 1.0204 1.3929 1.4079 1.0356 1.3402 1.3941 1.5107 1.5022 1.4416 1.092 1.1059 1.1005 1.1059 1.5284 1.0992 1.1058 1.1051 -DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 5 5 6 7 7 11 3 3 3 8 4 4 5 6 6 9 1 1 7 6 6 6 16 16 17 2 2 4 11 11 11 19 19 20 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 6 14 14 11 15 15 7 8 10 10 5 9 9 9 13 13 7 8 8 16 17 18 17 18 18 4 12 12 19 20 21 20 21 21 126.8245 112.1599 121.0156 130.4186 109.8226 119.7587 114.5116 118.4763 116.8008 124.7229 122.5624 112.0725 125.3651 120.5656 120.333 119.1014 119.248 126.4951 114.2569 111.4773 110.1198 111.4809 107.8353 107.9408 107.8363 123.7811 123.5118 112.7016 108.7881 110.6655 111.4933 108.7824 109.209 107.8541 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 14 5 5 14 14 11 11 15 15 7 7 15 15 3 3 3 3 10 10 3 3 3 8 8 8 4 4 5 5 6 6 13 13 2 2 2 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 5 5 6 6 6 6 7 7 7 7 11 11 11 11 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 12 7 7 8 10 8 10 5 9 5 9 2 12 2 12 4 9 9 13 9 13 16 17 18 16 17 18 1 8 1 8 1 7 1 7 19 20 21 19 20 -0.0003 179.9764 -0.0149 179.985 -179.9897 0.0102 -0.0353 180.0148 -179.9405 0.1096 0.1168 -179.0608 -179.9859 0.8364 -179.9378 0.0053 0.025 180.0056 -179.9749 0.0057 -60.3694 179.9831 60.3318 119.6306 -0.017 -119.6682 -0.0851 179.9528 -180.0334 0.0046 180.0213 -0.0199 0.0404 -180.0008 6.8361 -112.6228 127.3314 -173.9837 66.5574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:10,12,8,6,11,9,7,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:21O1O1NNN2C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s3;s4s5;s6;s1s7s8;s6;s2s4;s11;s8;s3;s4;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957334 0.000000 3.933582 3.961318 0.000000 2.707632 2.332286 3.531611 0.000000 3.547099 2.668576 1.354186 2.326153 0.000000 3.515336 5.098061 1.378698 4.101263 2.436390 0.000000 2.369164 2.867093 2.246302 1.369219 1.294136 2.735031 0.000000 2.368173 5.322931 2.378861 3.752646 2.889249 1.339836 2.536486 0.000000 1.220011 4.353545 2.715454 2.425931 2.466387 2.382176 1.505857 1.472724 0.000000 4.833545 6.402737 2.451503 5.593625 3.748769 1.500201 4.224843 2.475624 3.795601 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85929 0.96667 0.84514 1.30234 1.09952 1.01540 0.42506 0.22045 0.37062 1.13249 0.85918 0.97769 0.83897 1.34763 1.05867 0.98842 0.41984 0.19830 0.36066 1.15910 0.83116 0.82722 0.74193 0.92581 1.01477 1.17526 0.08691 0.23257 0.43569 1.15907 0.83112 0.82826 0.70588 0.97889 1.01851 1.16216 0.08234 0.14780 0.46891 1.15978 0.83017 0.89712 0.74333 0.90224 1.10822 0.89870 -0.01883 0.11931 0.26128 1.17437 0.81405 0.77157 0.24740 0.87437 0.92690 0.78218 -0.15782 -0.05780 0.19626 1.17423 0.81411 0.76889 0.29884 0.87398 0.90284 0.83681 0.01036 0.07629 0.20545 1.17427 0.81408 0.74684 0.52796 0.91621 0.93163 0.81806 0.16232 0.10009 0.26176 1.17445 0.81392 0.78462 0.28791 0.92973 0.87212 0.74179 0.07107 0.07695 0.17386 1.17414 0.81431 0.72495 0.71674 0.87888 0.94185 0.93861 0.15249 0.24740 0.20810 1.17448 0.81416 0.79309 0.21420 0.90143 0.87161 0.73831 0.08547 0.04824 0.15840 1.17414 0.81425 0.72686 0.71180 0.89600 0.93667 0.93050 0.18092 0.24196 0.20037 0.51291 0.20948 0.49632 0.16883 0.48335 0.16146 0.51040 0.24459 0.51019 0.23123 0.51038 0.24467 0.50787 0.22792 0.50939 0.24762 0.51070 0.25604 -3.3487 -0.8145 0.0422 3.4466 -51.0692 -79.1647 -69.9936 15.8684 0.0698 -0.0054 15.6733 -12.4222 -3.2511 15.8684 0.0698 -0.0054 -21.3867 -30.6280 0.1824 -22.8042 14.4527 0.2066 4.1710 -0.4096 -0.1642 0.1023 -2145.0198 -701.2011 -80.2522 22.9275 -0.7640 35.3939 -0.3982 1.0800 0.1943 -495.9470 -413.3080 -118.1614 0.8332 -0.8609 -3.3186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:10,12,8,6,11,9,7,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:21O1O1NNN2C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s3;s4s5;s6;s1s7s8;s6;s2s4;s11;s8;s3;s4;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986929 0.000000 4.069943 4.275840 0.000000 2.660336 2.352294 3.610973 0.000000 3.656209 2.921537 1.387270 2.396974 0.000000 3.675331 5.370173 1.380199 4.161191 2.474811 0.000000 2.409926 3.010372 2.294182 1.392857 1.340179 2.772893 0.000000 2.438728 5.445588 2.383989 3.693239 2.878691 1.394125 2.472727 0.000000 1.288345 4.459763 2.785440 2.401935 2.526508 2.462911 1.502227 1.441623 0.000000 5.006927 6.716746 2.463177 5.666254 3.796627 1.510654 4.274823 2.573887 3.884760 0.000000 4.037807 1.257701 4.402747 1.407942 3.027575 5.240902 2.542700 4.992822 3.782811 6.700962 0.000000 4.628781 2.457750 5.865664 2.445278 4.513240 6.580133 3.810227 6.121521 4.765617 8.073303 1.528425 0.000000 2.740182 6.483239 3.380274 4.583660 3.970658 2.161872 3.479541 1.091989 2.191346 2.821985 5.940382 6.954616 0.000000 5.087425 4.595193 1.020355 4.394423 2.008353 2.096993 3.178812 3.319344 3.804690 2.630145 4.970213 6.483811 4.239153 0.000000 2.070503 3.263655 4.287571 1.035557 3.240902 4.557316 1.997669 3.778812 2.346058 6.059847 2.121800 2.563317 4.483238 5.170466 0.000000 5.661850 6.966919 2.786374 6.121831 4.119593 2.174478 4.750672 3.298518 4.517048 1.105876 7.061058 8.472613 3.585204 2.700957 6.586638 0.000000 5.057394 7.522824 3.382198 6.201482 4.617327 2.153348 4.844897 2.685671 4.121150 1.100500 7.361830 8.644575 2.481246 3.696342 6.432544 1.783133 0.000000 5.662177 6.967936 2.786170 6.122495 4.119569 2.174524 4.750913 3.298764 4.517450 1.105877 7.061772 8.468735 3.585534 2.700654 6.587057 1.788673 1.783145 0.000000 5.700967 2.579856 6.533585 3.367938 5.149289 7.387145 4.658543 7.058021 5.751059 8.850523 2.150942 1.099215 7.941229 7.031779 3.631001 9.183138 9.497980 9.201084 0.000000 4.618810 3.135750 6.225207 2.783873 4.925876 6.837148 4.116050 6.276258 4.899649 8.330089 2.179865 1.105801 7.038645 6.892939 2.682857 8.855267 8.838206 8.655989 1.792707 0.000000 4.448906 3.220194 6.205860 2.699838 4.917267 6.778887 4.051164 6.175549 4.780319 8.278785 2.189770 1.105113 6.917089 6.900791 2.518541 8.636694 8.763833 8.800526 1.796914 1.787011 0.000000 2.0037197 0.5473492 0.4322842 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3798 LenP2D= 13252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -585.782259124208 -585.129657240813 0.652601883394 -585.740469219586 -0.610811978773 -586.049686657464 -0.309217437878 -586.054051124487 -0.004364467023 -586.094295420903 -0.040244296416 -586.096504827664 -0.002209406760 -586.096702116397 -0.000197288733 -586.096748509894 -0.000046393497 -586.096753528876 -0.000005018981 -586.096750325111 0.000003203764 -586.096749570936 0.000000754175 -586.096750574941 -0.000001004005 -586.096750590285 -0.000000015343 -586.096750613915 -0.000000023631 -586.096750620909 -0.000000006993 -586.096750621067 -0.000000000159 -586.096750621084 -0.000000000016 -586.096750621085 -0.000000000001 -586.096750621 19 5.843544520160e+02 -2.743329996156e+03 8.861084238203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31749771e+00 -3.20445373e-01 1.65935115e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035139381 0.082943377 -0.000052202 -0.005983878 -0.042288850 -0.000419697 -0.022200952 0.000433726 0.000019678 0.004932205 -0.004590330 -0.000379438 0.000802262 -0.044969644 0.000033751 -0.030077681 -0.030795382 0.000115091 -0.024310143 0.037824663 0.000114204 0.044646011 0.025965243 -0.000074091 -0.035665864 -0.052969566 0.000048510 -0.000412819 -0.007171271 -0.000003929 0.024691773 0.024762326 0.000873619 0.008168280 0.001592779 -0.002039801 -0.003244279 0.003845613 -0.000009364 0.008261505 -0.006545377 -0.000031559 -0.006907188 0.008206020 -0.000074912 -0.003468447 -0.005241973 -0.005200828 0.000266291 0.003713082 -0.000006768 -0.003421276 -0.005211536 0.005197707 0.002321587 -0.002498701 0.000299104 0.003399957 0.005696433 0.005592269 0.003063274 0.007299369 -0.004001344 0.082943377 0.019933360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -586.119337093264 -586.119500315897 -0.000163222632 -586.119496134911 0.000004180986 -586.119501920973 -0.000005786063 -586.119422050531 0.000079870442 -586.119420160194 0.000001890337 -586.119422244187 -0.000002083993 -586.119422275901 -0.000000031715 -586.119422294661 -0.000000018760 -586.119422298322 -0.000000003661 -586.119422298391 -0.000000000069 -586.119422298410 -0.000000000019 -586.119422298409 0.000000000001 -586.119422298 13 5.834597599036e+02 -2.715814625787e+03 8.728745835857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 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 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 -18.740385 -18.740007 -14.098452 -14.055370 -14.042135 -10.011072 -9.992548 -9.991167 -9.985453 -9.933328 -9.923369 -9.902587 -0.978520 -0.953378 -0.932347 -0.868969 -0.803071 -0.746229 -0.686547 -0.679253 -0.618713 -0.595146 -0.547381 -0.541267 -0.468738 -0.467989 -0.434789 -0.423179 -0.411044 -0.410065 -0.390261 -0.389303 -0.380790 -0.360736 -0.351012 -0.346636 -0.344002 -0.329396 -0.292116 -0.269140 -0.241966 -0.205234 -0.202708 -0.197600 -0.084329 -0.069847 -0.013721 0.028950 0.066156 0.072962 0.077360 0.092840 0.108280 0.114116 0.135650 0.138136 0.147340 0.150662 0.155216 0.170711 0.174225 0.184350 0.209907 0.220844 0.224145 0.239291 0.248333 0.252405 0.262298 0.266082 0.270272 0.283491 0.302570 0.310539 0.328436 0.351762 0.355906 0.356733 0.375175 0.389544 0.404747 0.422953 0.429622 0.432796 0.445627 0.462622 0.509528 0.513676 0.521226 0.533201 0.553662 0.558129 0.574910 0.625932 0.632727 0.651614 0.691835 0.750396 0.762012 0.770140 0.792750 0.801659 0.818657 0.823294 0.865928 0.883732 0.896734 0.938512 0.972348 0.975116 1.015805 1.033107 1.052077 1.056607 1.063114 1.069622 1.119169 1.165160 1.197672 1.240529 1.298970 1.321819 1.426735 1.490666 1.661984 1.690986 22.301731 22.408164 22.491024 22.558180 22.600345 22.610376 22.694447 31.397926 31.480735 31.527280 41.539088 41.562297 29.117233 29.118066 22.045549 22.047107 22.043957 15.959012 15.954778 15.956779 15.955720 15.955642 15.953490 15.954862 1.984975 2.455358 2.537420 2.215000 1.962774 1.756428 1.496500 1.610786 1.679760 1.748651 1.688204 1.446638 1.586401 1.652496 1.110277 1.553493 1.608082 1.084181 1.278879 1.123002 1.307579 1.489596 2.038884 1.446673 2.166591 1.478698 1.638117 2.007603 1.815201 2.398542 1.928275 2.372616 2.098312 1.805115 2.065081 1.447422 1.507471 2.209504 1.246757 1.531631 1.286983 1.492715 1.390431 1.469413 0.979959 1.519492 1.733016 1.781399 1.282562 1.281870 1.620177 1.358810 1.713397 2.029012 1.210287 1.756645 1.717398 1.277834 1.478712 1.830375 1.665928 1.229136 1.677411 2.575326 1.554605 2.022207 2.410824 1.411925 2.263463 2.647391 2.320880 2.208002 1.471569 2.272620 1.974263 3.295328 2.620231 2.256564 2.856300 3.088381 2.137623 2.226503 2.033404 2.372466 2.162171 2.655241 2.643775 2.752811 2.775716 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85919 0.97008 0.87836 1.26175 1.07162 1.03352 0.42622 0.26610 0.39555 1.13255 0.85915 0.97926 0.85519 1.33880 1.04190 0.98884 0.43621 0.20869 0.36768 1.15918 0.83112 0.83179 0.74897 0.92203 1.01419 1.15211 0.09908 0.22945 0.43385 1.15914 0.83110 0.82714 0.73286 0.96027 1.02130 1.14436 0.07790 0.17807 0.47017 1.15998 0.83001 0.90821 0.78808 0.85540 1.08702 0.90081 -0.01523 0.15743 0.27301 1.17445 0.81409 0.77186 0.29319 0.87557 0.89626 0.77228 -0.15706 -0.05108 0.19475 1.17435 0.81411 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2842 -0.9839 0.0467 4.3960 -49.3835 -79.9312 -70.6058 17.1217 0.1111 -0.0132 17.2566 -13.2910 -3.9656 17.1217 0.1111 -0.0132 -33.9268 -24.8367 0.1992 -31.1775 18.3724 0.4050 2.2645 1.5852 -0.1559 0.1148 -2211.2215 -713.7077 -81.5286 48.3966 0.4184 23.6859 -0.5940 1.5380 0.2423 -518.9758 -433.2773 -121.6076 0.8922 -0.6967 -7.6380 0 -586.1194223 5.514E-9 3.61E-4 12.8298784,-9.8815395,-2.9483389,12.7295427,0.0826084,-0.0098316 C01 [X(C7H9N3O2)] -1.6855268 -0.3871023 0.0183636 @ -0.000356660 -0.000810051 -0.000043371 -0.000062959 0.000133618 -0.000286107 0.000342910 -0.000237575 0.000011540 -0.000284524 0.000456698 -0.000175134 -0.000329146 0.000602140 -0.000005283 0.000451233 0.000192113 0.000001285 -0.000248325 -0.001037991 -0.000117995 -0.000800724 -0.000353907 -0.000016389 0.000870272 0.001455638 0.000119874 -0.000154269 -0.000084535 0.000001571 0.000090623 -0.000502402 0.000832355 0.000068853 0.000214096 -0.000241790 0.000219239 0.000124058 -0.000005778 -0.000051021 0.000015728 0.000002733 0.000171645 -0.000166514 -0.000025615 -0.000042431 -0.000085647 -0.000077616 0.000009537 0.000048407 -0.000000043 -0.000039598 -0.000085689 0.000077119 0.000044391 -0.000050180 -0.000043166 -0.000005276 0.000025891 0.000077932 0.000106232 0.000146104 -0.000086124 158.0938 AuxInfo=1/0/N:10,12,8,6,11,9,7,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:21O1O1NNN2C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s3;s4s5;s6;s1s7s8;s6;s2s4;s11;s8;s3;s4;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000087711 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:10,12,8,6,11,9,7,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:21O1O1NNN2C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s3;s4s5;s6;s1s7s8;s6;s2s4;s11;s8;s3;s4;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21809.inp" -scrdir="/scratch/" chk=000087711-Freq.chk nprocshared=8 mem=31GB #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 000087711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001528 0.000365 0.076892 0.020166 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.137375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.3608713456 138 324 138 44 44 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 21 21 21 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 0 158.0938 AuxInfo=1/0/N:10,12,8,6,11,9,7,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:21O1O1NNN2C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s3;s4s5;s6;s1s7s8;s6;s2s4;s11;s8;s3;s4;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986929 0.000000 4.069942 4.275840 0.000000 2.660335 2.352295 3.610973 0.000000 3.656209 2.921537 1.387270 2.396975 0.000000 3.675330 5.370174 1.380198 4.161191 2.474811 0.000000 2.409925 3.010373 2.294181 1.392857 1.340179 2.772893 0.000000 2.438728 5.445588 2.383988 3.693238 2.878691 1.394125 2.472726 0.000000 1.288345 4.459763 2.785439 2.401935 2.526508 2.462910 1.502226 1.441622 0.000000 5.006928 6.716746 2.463177 5.666254 3.796627 1.510655 4.274823 2.573887 3.884761 0.000000 4.037806 1.257701 4.402747 1.407942 3.027576 5.240902 2.542701 4.992821 3.782811 6.700962 0.000000 4.628780 2.457750 5.865664 2.445279 4.513240 6.580133 3.810227 6.121520 4.765617 8.073303 1.528425 0.000000 2.740183 6.483239 3.380273 4.583660 3.970658 2.161872 3.479541 1.091989 2.191346 2.821985 5.940382 6.954617 0.000000 5.087425 4.595193 1.020355 4.394422 2.008352 2.096992 3.178811 3.319343 3.804689 2.630145 4.970213 6.483811 4.239152 0.000000 2.070503 3.263655 4.287571 1.035556 3.240902 4.557316 1.997669 3.778812 2.346058 6.059848 2.121799 2.563316 4.483239 5.170466 0.000000 5.661850 6.966919 2.786374 6.121831 4.119593 2.174478 4.750672 3.298518 4.517048 1.105875 7.061058 8.472613 3.585204 2.700958 6.586638 0.000000 5.057394 7.522824 3.382197 6.201482 4.617326 2.153348 4.844897 2.685671 4.121150 1.100500 7.361830 8.644575 2.481246 3.696342 6.432544 1.783132 0.000000 5.662177 6.967936 2.786170 6.122495 4.119569 2.174524 4.750913 3.298764 4.517450 1.105877 7.061772 8.468735 3.585535 2.700654 6.587057 1.788673 1.783145 0.000000 5.700966 2.579856 6.533585 3.367939 5.149290 7.387145 4.658543 7.058020 5.751059 8.850523 2.150942 1.099215 7.941229 7.031779 3.631001 9.183139 9.497980 9.201085 0.000000 4.618810 3.135750 6.225207 2.783874 4.925876 6.837149 4.116051 6.276258 4.899649 8.330090 2.179865 1.105800 7.038646 6.892939 2.682857 8.855268 8.838206 8.655990 1.792707 0.000000 4.448907 3.220194 6.205861 2.699839 4.917268 6.778888 4.051164 6.175550 4.780320 8.278786 2.189770 1.105113 6.917089 6.900791 2.518542 8.636695 8.763834 8.800527 1.796913 1.787011 0.000000 C7H9N3O2 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 0 158.0938 AuxInfo=1/0/N:10,12,8,6,11,9,7,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.1,12.1/rA:21O1O1NNN2C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s3;s4s5;s6;s1s7s8;s6;s2s4;s11;s8;s3;s4;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0037200 0.5473491 0.4322842 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= 4095 NPrTT= 21189 LenC2= 3798 LenP2D= 13252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -585.805354666311 -584.948851341267 0.856503325045 -585.681255701228 -0.732404359961 -586.068325105254 -0.387069404027 -586.072401043058 -0.004075937803 -586.115645850872 -0.043244807814 -586.118951206086 -0.003305355214 -586.119342294864 -0.000391088778 -586.119397803593 -0.000055508729 -586.119408686167 -0.000010882574 -586.119409607265 -0.000000921097 -586.119407730479 0.000001876786 -586.119409817772 -0.000002087293 -586.119409857328 -0.000000039556 -586.119409874299 -0.000000016971 -586.119409879480 -0.000000005181 -586.119409879816 -0.000000000336 -586.119409879829 -0.000000000014 -586.119409879833 -0.000000000004 -586.119409880 19 5.834598640357e+02 -2.715814846076e+03 8.728747008149e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 4160749568 MDV= 4114673249 LenX= 4114673249 LenY= 4114653764 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347537. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 3.49D+02 1.10D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.24D+02 2.57D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 5.95D-01 8.04D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 2.75D-04 2.15D-03. 48 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 4.64D-08 3.45D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 1.07D-11 4.70D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.22D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.535 8.877 114.071 0.090 0.081 52.770 266.470 47.434 306.064 -0.040 0.092 80.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.700S 2017-06-15T11:38:15.000+02:00 -18.74039 -18.74001 -14.09845 -14.05536 -14.04214 -10.01107 -9.99255 -9.99116 -9.98545 -9.93333 -9.92336 -9.90259 -0.97852 -0.95338 -0.93235 -0.86897 -0.80307 -0.74623 -0.68655 -0.67925 -0.61871 -0.59515 -0.54738 -0.54126 -0.46874 -0.46799 -0.43478 -0.42318 -0.41104 -0.41007 -0.39026 -0.38930 -0.38079 -0.36074 -0.35101 -0.34664 -0.34400 -0.32939 -0.29212 -0.26913 -0.24196 -0.20523 -0.20271 -0.19760 -0.08433 -0.06984 -0.01372 0.02895 0.06616 0.07296 0.07737 0.09285 0.10828 0.11412 0.13566 0.13814 0.14734 0.15067 0.15522 0.17073 0.17422 0.18435 0.20992 0.22085 0.22414 0.23931 0.24835 0.25242 0.26230 0.26613 0.27031 0.28349 0.30261 0.31057 0.32844 0.35179 0.35592 0.35673 0.37517 0.38953 0.40477 0.42296 0.42963 0.43280 0.44562 0.46263 0.50954 0.51368 0.52121 0.53319 0.55366 0.55813 0.57490 0.62592 0.63272 0.65159 0.69183 0.75040 0.76201 0.77015 0.79276 0.80166 0.81864 0.82328 0.86593 0.88373 0.89673 0.93851 0.97234 0.97512 1.01581 1.03310 1.05207 1.05660 1.06312 1.06962 1.11917 1.16517 1.19770 1.24054 1.29899 1.32184 1.42675 1.49066 1.66204 1.69099 22.30174 22.40816 22.49103 22.55818 22.60034 22.61037 22.69445 31.39793 31.48074 31.52728 41.53909 41.56230 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 O O N N N C C C C C C C H H H H H H H H H -0.294903 -0.208307 -0.421691 -0.402329 0.055249 0.415768 0.059641 -0.428187 0.130135 -0.781653 0.205618 -0.788526 0.264009 0.341476 0.356326 0.247546 0.258126 0.247495 0.262142 0.244486 0.237579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.294903 -0.208307 -0.080215 -0.046003 0.055249 0.415768 0.059641 -0.164178 0.130135 -0.028486 0.205618 -0.044319 0.00000 -1.70375748e+00 -2.97095708e-01 1.83533734e-02 1.61535467e+02 8.87739372e+00 1.14070528e+02 8.99935432e-02 8.06969722e-02 5.27696191e+01 -67.8447 -52.5349 -11.4191 -10.5390 -0.0009 -0.0006 0.0002 9.1020 57.9115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.5852 -52.3691 57.8922 67.9804 115.9394 161.6310 191.8856 265.7731 287.1405 329.4730 371.4069 449.0865 487.9422 497.3748 548.1533 572.8124 595.4161 632.6236 671.1417 688.7471 760.0317 825.1350 838.4018 853.0966 902.6518 967.8898 991.1926 1011.3182 1033.4734 1048.1212 1113.7556 1175.2134 1211.4061 1253.9613 1299.8042 1375.9634 1385.8222 1405.3842 1443.5415 1451.0741 1465.4155 1467.8284 1492.0420 1502.8135 1547.9188 1555.8763 1616.6244 1651.0127 2987.6292 2991.5466 3066.1516 3077.4051 3117.1876 3137.9667 3186.2830 3351.1133 3566.9241 1.0427 1.0486 6.2740 3.6436 5.0568 4.8309 4.1757 9.3189 3.1603 3.7093 5.7410 5.6120 4.3350 5.8059 9.0817 3.5967 3.7000 4.6258 1.1781 8.3233 2.8957 4.4640 1.3382 1.3625 4.9706 1.8899 1.9620 2.4233 1.6943 1.5074 3.7420 3.6584 2.1604 2.4334 4.1749 1.2407 1.9645 1.3752 1.2943 1.1501 1.0493 1.0428 1.4961 3.7945 3.9924 4.2035 4.7286 5.6715 1.0387 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